Starting phenix.real_space_refine on Fri Mar 1 14:53:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd5_21624/03_2024/6wd5_21624_updated.pdb" } resolution = 3.6 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= 0.113 sd= 0.863 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4805 5.49 5 S 167 5.16 5 C 77322 2.51 5 N 28461 2.21 5 O 42380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 99": "OE1" <-> "OE2" Residue "b GLU 198": "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 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 168": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ASP 176": "OD1" <-> "OD2" Residue "c GLU 183": "OE1" <-> "OE2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d ARG 21": "NH1" <-> "NH2" 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 152": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ASP 168": "OD1" <-> "OD2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "e ASP 9": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e GLU 93": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "e GLU 139": "OE1" <-> "OE2" Residue "e ASP 143": "OD1" <-> "OD2" Residue "e ASP 162": "OD1" <-> "OD2" Residue "e GLU 163": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 59": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "h ASP 29": "OD1" <-> "OD2" Residue "h ASP 36": "OD1" <-> "OD2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i ASP 63": "OD1" <-> "OD2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ASP 14": "OD1" <-> "OD2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 91": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k ASP 37": "OD1" <-> "OD2" Residue "k GLU 45": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l GLU 86": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 32": "OE1" <-> "OE2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n GLU 49": "OE1" <-> "OE2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ASP 72": "OD1" <-> "OD2" Residue "n PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 89": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 67": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 52": "OE1" <-> "OE2" 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 5": "OE1" <-> "OE2" Residue "t GLU 18": "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 ASP 8": "OD1" <-> "OD2" Residue "u ASP 80": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v ASP 43": "OD1" <-> "OD2" Residue "v GLU 69": "OE1" <-> "OE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 64": "OD1" <-> "OD2" Residue "x GLU 69": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G ASP 158": "OD1" <-> "OD2" Residue "G GLU 168": "OE1" <-> "OE2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 30": "OD1" <-> "OD2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H ASP 111": "OD1" <-> "OD2" Residue "H ASP 117": "OD1" <-> "OD2" Residue "H GLU 124": "OE1" <-> "OE2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I GLU 14": "OE1" <-> "OE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I GLU 196": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 23": "OE1" <-> "OE2" Residue "L GLU 20": "OE1" <-> "OE2" Residue "L GLU 57": "OE1" <-> "OE2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 122": "OE1" <-> "OE2" Residue "L ASP 139": "OD1" <-> "OD2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M GLU 46": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "N GLU 35": "OE1" <-> "OE2" Residue "N PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 44": "NH1" <-> "NH2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N ASP 61": "OD1" <-> "OD2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 14": "OD1" <-> "OD2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O GLU 66": "OE1" <-> "OE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "P GLU 67": "OE1" <-> "OE2" Residue "P ASP 71": "OD1" <-> "OD2" Residue "P TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 93": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q GLU 69": "OE1" <-> "OE2" Residue "Q ASP 102": "OD1" <-> "OD2" Residue "R ASP 41": "OD1" <-> "OD2" Residue "R GLU 49": "OE1" <-> "OE2" Residue "R ASP 81": "OD1" <-> "OD2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "S GLU 91": "OE1" <-> "OE2" Residue "T GLU 25": "OE1" <-> "OE2" Residue "T GLU 44": "OE1" <-> "OE2" Residue "U PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U ASP 55": "OD1" <-> "OD2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "X PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 63": "OD1" <-> "OD2" Residue "Y GLU 14": "OE1" <-> "OE2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ASP 56": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ASP 181": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "8 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 59": "NH1" <-> "NH2" Residue "8 TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 71": "OD1" <-> "OD2" Residue "8 ASP 81": "OD1" <-> "OD2" Residue "8 TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 145": "OE1" <-> "OE2" Residue "8 GLU 151": "OE1" <-> "OE2" Residue "8 GLU 156": "OE1" <-> "OE2" Residue "8 ASP 166": "OD1" <-> "OD2" Residue "8 GLU 186": "OE1" <-> "OE2" Residue "8 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 197": "OD1" <-> "OD2" Residue "8 TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 242": "OE1" <-> "OE2" Residue "8 GLU 268": "OE1" <-> "OE2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 GLU 286": "OE1" <-> "OE2" Residue "8 GLU 288": "OE1" <-> "OE2" Residue "8 ASP 337": "OD1" <-> "OD2" Residue "8 GLU 343": "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: 153135 Number of models: 1 Model: "" Number of chains: 62 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 210, 'rna2p_pyr': 95, 'rna3p_pur': 1464, 'rna3p_pyr': 1134} 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': 4, 'rna3p_pur': 34, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 2885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2885 Classifications: {'peptide': 375} Link IDs: {'PTRANS': 18, 'TRANS': 356} Chain breaks: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 57.27, per 1000 atoms: 0.37 Number of scatterers: 153135 At special positions: 0 Unit cell: (279.93, 269.266, 238.607, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 167 16.00 P 4805 15.00 O 42380 8.00 N 28461 7.00 C 77322 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 61.62 Conformation dependent library (CDL) restraints added in 7.1 seconds 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11746 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: 189 helices and 74 sheets defined 37.9% alpha, 18.2% beta 1369 base pairs and 2817 stacking pairs defined. Time for finding SS restraints: 72.32 Creating SS restraints... Processing helix chain 'b' and resid 9 through 16 removed outlier: 7.648A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) 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: 3.775A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.869A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASN b 225 " --> pdb=" O GLY b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 225' Processing helix chain 'b' and resid 259 through 267 removed outlier: 6.565A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'b' and resid 196 through 201 removed outlier: 5.488A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 56 through 61 removed outlier: 6.230A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 removed outlier: 3.542A pdb=" N LYS c 70 " --> pdb=" O GLY c 66 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 3.758A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 4.173A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 6.675A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.569A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP d 140 " --> pdb=" O GLN d 136 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.982A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 5.577A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.673A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 61 removed outlier: 4.490A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN e 51 " --> pdb=" O LYS e 47 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU e 56 " --> pdb=" O ALA e 52 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 3.785A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG e 101 " --> pdb=" O GLU e 97 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 161 through 173 removed outlier: 3.619A pdb=" N GLY e 165 " --> pdb=" O SER e 161 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.088A 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: 3.687A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.522A pdb=" N GLY f 141 " --> pdb=" O LYS f 137 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N TYR f 150 " --> pdb=" O ASP f 146 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.512A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.607A pdb=" N GLU g 45 " --> pdb=" O LYS g 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 73 removed outlier: 4.874A pdb=" N ALA g 56 " --> pdb=" O ALA g 52 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 5.470A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.531A pdb=" N ASP h 7 " --> pdb=" O LEU h 3 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.513A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.846A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.148A 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: 3.912A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.503A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 29 removed outlier: 4.500A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.590A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 Processing helix chain 'i' and resid 103 through 114 removed outlier: 3.537A pdb=" N LYS i 112 " --> pdb=" O ILE i 108 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.560A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.781A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.553A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) removed outlier: 3.566A 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 123 removed outlier: 4.282A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 119 removed outlier: 6.276A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 62 Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 4.006A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 6.037A 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 85 removed outlier: 3.822A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS l 84 " --> pdb=" O SER l 80 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL l 85 " --> pdb=" O ASP l 81 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 85' Processing helix chain 'l' and resid 91 through 99 removed outlier: 5.004A pdb=" N LEU l 95 " --> pdb=" O ASP l 91 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LYS l 96 " --> pdb=" O LEU l 92 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.722A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA l 138 " --> pdb=" O ALA l 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.734A pdb=" N ARG m 55 " --> pdb=" O ARG m 51 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LYS m 58 " --> pdb=" O THR m 54 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.807A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU m 124 " --> pdb=" O ALA m 120 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.598A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 58 removed outlier: 3.826A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.353A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 70 removed outlier: 3.628A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHE n 67 " --> pdb=" O ARG n 63 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 86 removed outlier: 3.599A pdb=" N LYS n 78 " --> pdb=" O GLU n 74 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N LEU n 83 " --> pdb=" O LEU n 79 " (cutoff:3.500A) removed outlier: 5.312A 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: 3.708A pdb=" N ALA o 6 " --> pdb=" O ASP o 2 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU o 20 " --> pdb=" O ARG o 16 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY o 22 " --> pdb=" O LEU o 18 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.128A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.518A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.613A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA o 113 " --> pdb=" O ALA o 109 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY o 114 " --> pdb=" O ALA o 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.577A pdb=" N GLU p 8 " --> pdb=" O ILE p 4 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 5.764A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) Processing helix chain 'q' and resid 5 through 21 removed outlier: 3.701A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.025A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 42 through 72 removed outlier: 3.502A pdb=" N ARG q 47 " --> pdb=" O GLN q 43 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.570A pdb=" N PHE q 78 " --> pdb=" O SER q 74 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA q 85 " --> pdb=" O GLY q 81 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 Processing helix chain 'q' and resid 102 through 117 removed outlier: 3.563A pdb=" N GLU q 110 " --> pdb=" O THR q 106 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 25 removed outlier: 3.728A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 4.522A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.524A pdb=" N LYS s 49 " --> pdb=" O VAL s 45 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER s 53 " --> pdb=" O LYS s 49 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA s 58 " --> pdb=" O ALA s 54 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 4.463A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 Processing helix chain 't' and resid 39 through 51 Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.996A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ALA u 70 " --> pdb=" O VAL u 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 65 through 70' Processing helix chain 'v' and resid 13 through 24 removed outlier: 3.917A pdb=" N LEU v 20 " --> pdb=" O ALA v 16 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 52 removed outlier: 4.007A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 59 removed outlier: 4.733A pdb=" N TYR v 57 " --> pdb=" O LYS v 53 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 62 removed outlier: 3.888A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL x 57 " --> pdb=" O LYS x 53 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N GLY x 62 " --> pdb=" O ILE x 58 " (cutoff:3.500A) Processing helix chain 'x' and resid 63 through 74 removed outlier: 3.527A pdb=" N GLU x 69 " --> pdb=" O THR x 65 " (cutoff:3.500A) Processing helix chain 'y' and resid 1 through 7 removed outlier: 4.580A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.744A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN y 27 " --> pdb=" O ARG y 23 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 62 removed outlier: 4.596A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN y 45 " --> pdb=" O HIS y 41 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.581A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 20 removed outlier: 5.304A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASP B 19 " --> pdb=" O ARG B 15 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ALA B 20 " --> pdb=" O ARG B 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.682A pdb=" N SER D 15 " --> pdb=" O LYS D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 25 removed outlier: 3.771A pdb=" N ALA D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.632A 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: 3.695A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE E 13 " --> pdb=" O ALA E 9 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 4.967A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.513A pdb=" N ALA E 36 " --> pdb=" O LEU E 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 31 through 36' Processing helix chain 'E' and resid 37 through 45 removed outlier: 3.658A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.776A 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 removed outlier: 3.583A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU E 61 " --> pdb=" O VAL E 57 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.750A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) Processing helix chain 'G' and resid 42 through 63 removed outlier: 3.593A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.590A pdb=" N ALA G 52 " --> pdb=" O MET G 48 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU G 55 " --> pdb=" O GLU G 51 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN G 57 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS G 58 " --> pdb=" O ALA G 54 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 4.208A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 123 removed outlier: 5.244A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE G 110 " --> pdb=" O VAL G 106 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS G 111 " --> pdb=" O ARG G 107 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG G 112 " --> pdb=" O GLN G 108 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR G 118 " --> pdb=" O LYS G 114 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN G 121 " --> pdb=" O GLU G 117 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.682A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N THR G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 124 through 129' Processing helix chain 'G' and resid 130 through 147 removed outlier: 3.504A pdb=" N MET G 135 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG G 136 " --> pdb=" O GLU G 132 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU G 143 " --> pdb=" O GLU G 139 " (cutoff:3.500A) removed outlier: 3.807A 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: 3.560A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA G 175 " --> pdb=" O ALA G 171 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN G 176 " --> pdb=" O ILE G 172 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.743A pdb=" N THR G 210 " --> pdb=" O ILE G 206 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR G 219 " --> pdb=" O ALA G 215 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ARG G 221 " --> pdb=" O ALA G 217 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLU G 222 " --> pdb=" O ALA G 218 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 12 removed outlier: 3.532A pdb=" N ILE H 9 " --> pdb=" O HIS H 5 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.549A pdb=" N SER H 34 " --> pdb=" O ASP H 30 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG H 39 " --> pdb=" O ASP H 35 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLN H 40 " --> pdb=" O PHE H 36 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N TYR H 41 " --> pdb=" O LYS H 37 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU H 42 " --> pdb=" O VAL H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.927A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.905A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.599A pdb=" N GLN H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU H 123 " --> pdb=" O ILE H 119 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.839A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.367A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.525A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS I 57 " --> pdb=" O GLN I 53 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG I 62 " --> pdb=" O GLN I 58 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.982A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.995A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY I 95 " --> pdb=" O ALA I 91 " (cutoff:3.500A) removed outlier: 3.990A 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: 3.555A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.516A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 4.178A pdb=" N LEU I 190 " --> pdb=" O GLU I 186 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 186 through 191' Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.716A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N LEU I 202 " --> pdb=" O LEU I 198 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 195 through 205' Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.568A pdb=" N ILE J 59 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN J 60 " --> pdb=" O PRO J 56 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA J 66 " --> pdb=" O ALA J 62 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.738A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 146 removed outlier: 3.904A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.643A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.698A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY J 165 " --> pdb=" O GLU J 161 " (cutoff:3.500A) Processing helix chain 'K' and resid 14 through 33 removed outlier: 3.684A pdb=" N VAL K 18 " --> pdb=" O GLN K 14 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.764A pdb=" N ARG K 24 " --> pdb=" O GLY K 20 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.501A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU K 74 " --> pdb=" O VAL K 70 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 3.621A pdb=" N PHE L 25 " --> pdb=" O LEU L 21 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N VAL L 31 " --> pdb=" O ASN L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.526A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE L 61 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.626A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.686A pdb=" N SER L 124 " --> pdb=" O ALA L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.536A pdb=" N ASN M 20 " --> pdb=" O GLY M 16 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.773A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 removed outlier: 4.173A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 45 through 55 Proline residue: N 50 - end of helix removed outlier: 3.841A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL N 54 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ASP N 55 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.555A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 92 through 101 removed outlier: 5.480A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU N 97 " --> pdb=" O LEU N 93 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 31 removed outlier: 5.652A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 89 removed outlier: 4.579A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.558A pdb=" N SER P 49 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 4.137A 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 53 through 58 removed outlier: 4.232A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 59 through 75 removed outlier: 4.803A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N GLU P 75 " --> pdb=" O ASP P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.770A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.672A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 5.384A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 4.118A 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: 3.791A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.785A pdb=" N SER R 29 " --> pdb=" O GLY R 25 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA R 34 " --> pdb=" O LYS R 30 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA R 35 " --> pdb=" O ALA R 31 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.240A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 3.762A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.572A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.740A pdb=" N ARG R 91 " --> pdb=" O GLY R 87 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG R 92 " --> pdb=" O LEU R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.982A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 23 removed outlier: 3.691A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP S 17 " --> pdb=" O VAL S 13 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALA S 21 " --> pdb=" O ASP S 17 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N LYS S 22 " --> pdb=" O LYS S 18 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG S 23 " --> pdb=" O TYR S 19 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 removed outlier: 4.130A pdb=" N ALA S 28 " --> pdb=" O ALA S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.763A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 3.884A 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: 3.968A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 6.144A 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: 3.545A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA S 86 " --> pdb=" O LYS S 82 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.590A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER T 12 " --> pdb=" O ALA T 8 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.778A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N PHE T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.555A pdb=" N ARG T 53 " --> pdb=" O HIS T 49 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.750A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.508A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.456A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.411A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.798A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.512A pdb=" N TYR W 63 " --> pdb=" O LYS W 59 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.741A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER X 24 " --> pdb=" O LYS X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.579A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.387A 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 'X' and resid 62 through 67 removed outlier: 4.496A pdb=" N VAL X 66 " --> pdb=" O ASP X 63 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLY X 67 " --> pdb=" O GLU X 64 " (cutoff:3.500A) Processing helix chain 'Y' and resid 6 through 40 removed outlier: 4.705A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET Y 26 " --> pdb=" O SER Y 22 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL Y 34 " --> pdb=" O PHE Y 30 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA Y 37 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 removed outlier: 3.519A pdb=" N GLN Y 47 " --> pdb=" O LYS Y 43 " (cutoff:3.500A) Proline residue: Y 55 - end of helix removed outlier: 3.787A pdb=" N ALA Y 61 " --> pdb=" O VAL Y 57 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA Y 62 " --> pdb=" O ASP Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.060A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA Y 72 " --> pdb=" O LYS Y 68 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN Y 77 " --> pdb=" O ARG Y 73 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE Y 82 " --> pdb=" O LEU Y 78 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.919A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 34 removed outlier: 4.984A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ARG Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.726A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 3.665A pdb=" N ALA a 26 " --> pdb=" O ASP a 22 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU a 29 " --> pdb=" O GLU a 25 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 54 through 59 removed outlier: 3.568A pdb=" N ASN a 58 " --> pdb=" O LYS a 54 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N VAL a 59 " --> pdb=" O SER a 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 54 through 59' Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.702A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 40 removed outlier: 3.579A pdb=" N THR 8 33 " --> pdb=" O THR 8 29 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR 8 34 " --> pdb=" O ALA 8 30 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA 8 37 " --> pdb=" O THR 8 33 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N THR 8 39 " --> pdb=" O VAL 8 35 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N TYR 8 40 " --> pdb=" O LEU 8 36 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 53 removed outlier: 5.108A pdb=" N ALA 8 53 " --> pdb=" O GLN 8 49 " (cutoff:3.500A) Processing helix chain '8' and resid 84 through 94 removed outlier: 3.697A pdb=" N MET 8 92 " --> pdb=" O TYR 8 88 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE 8 93 " --> pdb=" O VAL 8 89 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N THR 8 94 " --> pdb=" O LYS 8 90 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 removed outlier: 3.723A pdb=" N ARG 8 124 " --> pdb=" O ILE 8 120 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN 8 125 " --> pdb=" O LEU 8 121 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL 8 126 " --> pdb=" O LEU 8 122 " (cutoff:3.500A) Processing helix chain '8' and resid 137 through 142 removed outlier: 3.966A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.844A 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: 3.549A pdb=" N VAL 8 150 " --> pdb=" O LEU 8 146 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU 8 151 " --> pdb=" O LEU 8 147 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL 8 154 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N TYR 8 161 " --> pdb=" O LEU 8 157 " (cutoff:3.500A) Processing helix chain '8' and resid 174 through 181 removed outlier: 3.546A pdb=" N LEU 8 179 " --> pdb=" O ALA 8 175 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU 8 180 " --> pdb=" O LEU 8 176 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY 8 181 " --> pdb=" O LYS 8 177 " (cutoff:3.500A) Processing helix chain '8' and resid 182 through 199 removed outlier: 4.417A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE 8 189 " --> pdb=" O TRP 8 185 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU 8 190 " --> pdb=" O GLU 8 186 " (cutoff:3.500A) Processing helix chain '8' and resid 283 through 288 removed outlier: 4.025A pdb=" N ILE 8 287 " --> pdb=" O LYS 8 283 " (cutoff:3.500A) removed outlier: 4.807A 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 32 through 40 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'b' and resid 72 through 78 removed outlier: 5.330A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.646A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 137 through 141 removed outlier: 4.335A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU b 173 " --> pdb=" O ARG b 181 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU b 175 " --> pdb=" O GLU b 179 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 11 through 17 removed outlier: 4.604A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N VAL c 26 " --> pdb=" O VAL c 9 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N SER c 113 " --> pdb=" O GLU c 168 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N GLU c 168 " --> pdb=" O SER c 113 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 79 through 84 removed outlier: 6.989A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 179 through 182 removed outlier: 3.669A pdb=" N ARG c 179 " --> pdb=" O LEU c 188 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 24 through 29 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'd' and resid 117 through 120 removed outlier: 4.625A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'e' and resid 64 through 67 removed outlier: 3.664A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.716A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU e 151 " --> pdb=" O VAL e 131 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 14 through 18 removed outlier: 4.297A pdb=" N GLY f 30 " --> pdb=" O GLY f 27 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 13, first strand: chain 'f' and resid 81 through 88 removed outlier: 5.306A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 94 through 97 removed outlier: 3.506A 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: 6.572A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 7.082A 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 81 removed outlier: 5.920A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N SER g 131 " --> pdb=" O ARG g 116 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG g 116 " --> pdb=" O SER g 131 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLU g 114 " --> pdb=" O GLN g 133 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'h' and resid 22 through 28 removed outlier: 3.899A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLU h 87 " --> pdb=" O LEU h 23 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER h 85 " --> pdb=" O ALA h 25 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL h 27 " --> pdb=" O ALA h 83 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'i' and resid 98 through 102 removed outlier: 3.961A pdb=" N VAL i 138 " --> pdb=" O GLY i 98 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ILE i 100 " --> pdb=" O VAL i 138 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'j' and resid 52 through 57 removed outlier: 4.017A pdb=" N GLN j 138 " --> pdb=" O TRP j 15 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 74 through 78 removed outlier: 3.666A pdb=" N ALA j 87 " --> pdb=" O TYR j 74 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N HIS j 76 " --> pdb=" O LYS j 85 " (cutoff:3.500A) removed outlier: 7.749A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 18 through 21 removed outlier: 3.831A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.093A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 30 through 36 removed outlier: 8.281A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS m 34 " --> pdb=" O THR m 129 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'n' and resid 33 through 37 removed outlier: 7.108A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'o' and resid 49 through 53 removed outlier: 3.739A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ILE o 35 " --> pdb=" O THR o 53 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'p' and resid 37 through 45 removed outlier: 5.237A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 48 through 52 removed outlier: 3.874A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N GLU p 67 " --> pdb=" O SER p 64 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'r' and resid 11 through 14 removed outlier: 3.719A pdb=" N PHE r 5 " --> pdb=" O HIS r 12 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET r 40 " --> pdb=" O VAL r 4 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 19 through 23 removed outlier: 3.529A pdb=" N VAL r 96 " --> pdb=" O VAL r 20 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N GLU r 31 " --> pdb=" O VAL r 63 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 57 through 60 removed outlier: 3.948A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 65 through 71 removed outlier: 3.695A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 2 through 8 removed outlier: 4.470A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY s 79 " --> pdb=" O THR s 100 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS s 73 " --> pdb=" O VAL s 106 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 't' and resid 29 through 34 removed outlier: 3.901A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY t 75 " --> pdb=" O LYS t 68 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.872A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 82 through 85 Processing sheet with id= 37, first strand: chain 'v' and resid 69 through 72 removed outlier: 3.876A pdb=" N ILE v 4 " --> pdb=" O THR v 62 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'w' and resid 41 through 44 removed outlier: 7.672A pdb=" N ILE w 78 " --> pdb=" O GLY w 44 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU w 79 " --> pdb=" O LYS w 62 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 46 through 50 removed outlier: 7.446A pdb=" N ASN w 46 " --> pdb=" O LYS w 58 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N THR w 54 " --> pdb=" O GLY w 50 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.845A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 42, first strand: chain 'z' and resid 34 through 38 removed outlier: 7.602A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'C' and resid 7 through 11 Processing sheet with id= 44, first strand: chain 'C' and resid 33 through 36 removed outlier: 7.186A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.065A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'F' and resid 14 through 19 Processing sheet with id= 47, first strand: chain 'G' and resid 30 through 33 removed outlier: 6.725A pdb=" N ILE G 30 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N ASN G 41 " --> pdb=" O ILE G 30 " (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 53 through 58 removed outlier: 3.573A pdb=" N ARG H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'H' and resid 164 through 168 removed outlier: 3.739A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS H 149 " --> pdb=" O TRP H 200 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N SER H 186 " --> pdb=" O VAL H 197 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL H 199 " --> pdb=" O ASN H 184 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.138A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 11 through 14 removed outlier: 3.914A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.034A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU J 123 " --> pdb=" O GLN J 96 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'J' and resid 31 through 39 removed outlier: 4.420A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 37 through 42 removed outlier: 5.246A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL K 64 " --> pdb=" O TYR K 4 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR K 92 " --> pdb=" O HIS K 3 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'K' and resid 44 through 47 removed outlier: 5.684A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 6.178A 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 No H-bonds generated for sheet with id= 57 Processing sheet with id= 58, first strand: chain 'M' and resid 22 through 27 removed outlier: 5.672A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU M 59 " --> pdb=" O LYS M 49 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 73 through 77 removed outlier: 4.859A pdb=" N SER M 73 " --> pdb=" O ALA M 129 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA M 129 " --> pdb=" O SER M 73 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N ILE M 125 " --> pdb=" O VAL M 77 " (cutoff:3.500A) removed outlier: 6.788A 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: 4.445A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LEU N 62 " --> pdb=" O LYS N 26 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 42 through 52 removed outlier: 5.622A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE O 76 " --> pdb=" O ILE O 6 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG O 9 " --> pdb=" O GLN O 99 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 41 through 44 removed outlier: 3.672A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ASN P 108 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL P 112 " --> pdb=" O VAL P 85 " (cutoff:3.500A) removed outlier: 5.816A 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 31 removed outlier: 5.303A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 35 through 40 removed outlier: 4.914A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG Q 53 " --> pdb=" O ARG Q 35 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 4 through 11 removed outlier: 3.698A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 6 through 10 removed outlier: 6.975A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 19 through 29 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.313A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 169 through 174 removed outlier: 6.758A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE a 171 " --> pdb=" O VAL a 46 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL a 46 " --> pdb=" O ILE a 171 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 65 through 71 removed outlier: 3.856A pdb=" N ALA 8 78 " --> pdb=" O VAL 8 13 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR 8 17 " --> pdb=" O VAL 8 80 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N CYS 8 82 " --> pdb=" O THR 8 17 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N GLY 8 19 " --> pdb=" O CYS 8 82 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLY 8 101 " --> pdb=" O ASN 8 14 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '8' and resid 211 through 215 removed outlier: 6.938A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU 8 241 " --> pdb=" O CYS 8 256 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN 8 252 " --> pdb=" O ILE 8 245 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '8' and resid 217 through 220 removed outlier: 3.697A pdb=" N ASP 8 217 " --> pdb=" O THR 8 229 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain '8' and resid 329 through 333 removed outlier: 3.780A pdb=" N TYR 8 332 " --> pdb=" O ALA 8 376 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA 8 376 " --> pdb=" O TYR 8 332 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ASP 8 355 " --> pdb=" O ILE 8 311 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '8' and resid 304 through 307 No H-bonds generated for sheet with id= 74 1728 hydrogen bonds defined for protein. 5118 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3376 hydrogen bonds 5504 hydrogen bond angles 0 basepair planarities 1369 basepair parallelities 2817 stacking parallelities Total time for adding SS restraints: 230.63 Time building geometry restraints manager: 66.72 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: 33601 1.34 - 1.46: 67253 1.46 - 1.59: 55420 1.59 - 1.71: 9611 1.71 - 1.83: 301 Bond restraints: 166186 Sorted by residual: bond pdb=" O3B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.619 -0.109 2.00e-02 2.50e+03 2.97e+01 bond pdb=" O2A GDP 8 501 " pdb=" PA GDP 8 501 " ideal model delta sigma weight residual 1.510 1.608 -0.098 2.00e-02 2.50e+03 2.41e+01 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.534 1.566 -0.031 6.80e-03 2.16e+04 2.13e+01 bond pdb=" C5 GDP 8 501 " pdb=" C4 GDP 8 501 " ideal model delta sigma weight residual 1.490 1.421 0.069 2.00e-02 2.50e+03 1.20e+01 bond pdb=" O2B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.578 -0.068 2.00e-02 2.50e+03 1.14e+01 ... (remaining 166181 not shown) Histogram of bond angle deviations from ideal: 99.39 - 106.44: 29455 106.44 - 113.50: 98629 113.50 - 120.55: 62750 120.55 - 127.60: 48911 127.60 - 134.66: 8479 Bond angle restraints: 248224 Sorted by residual: angle pdb=" N ILE R 3 " pdb=" CA ILE R 3 " pdb=" C ILE R 3 " ideal model delta sigma weight residual 109.45 122.18 -12.73 1.39e+00 5.18e-01 8.39e+01 angle pdb=" N GLY r 50 " pdb=" CA GLY r 50 " pdb=" C GLY r 50 " ideal model delta sigma weight residual 112.49 101.76 10.73 1.21e+00 6.83e-01 7.87e+01 angle pdb=" N ALA T 43 " pdb=" CA ALA T 43 " pdb=" C ALA T 43 " ideal model delta sigma weight residual 111.82 101.61 10.21 1.16e+00 7.43e-01 7.74e+01 angle pdb=" N VAL I 200 " pdb=" CA VAL I 200 " pdb=" C VAL I 200 " ideal model delta sigma weight residual 110.36 119.51 -9.15 1.05e+00 9.07e-01 7.59e+01 angle pdb=" N ARG j 120 " pdb=" CA ARG j 120 " pdb=" C ARG j 120 " ideal model delta sigma weight residual 112.89 102.48 10.41 1.24e+00 6.50e-01 7.05e+01 ... (remaining 248219 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.55: 95053 35.55 - 71.10: 10033 71.10 - 106.65: 1307 106.65 - 142.20: 12 142.20 - 177.75: 18 Dihedral angle restraints: 106423 sinusoidal: 88208 harmonic: 18215 Sorted by residual: dihedral pdb=" C5' U 11130 " pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" O3' U 11130 " ideal model delta sinusoidal sigma weight residual 147.00 78.40 68.60 1 8.00e+00 1.56e-02 9.53e+01 dihedral pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" C2' U 11130 " pdb=" C1' U 11130 " ideal model delta sinusoidal sigma weight residual -35.00 32.98 -67.98 1 8.00e+00 1.56e-02 9.38e+01 dihedral pdb=" O4' U 5 55 " pdb=" C1' U 5 55 " pdb=" N1 U 5 55 " pdb=" C2 U 5 55 " ideal model delta sinusoidal sigma weight residual 200.00 38.52 161.48 1 1.50e+01 4.44e-03 8.31e+01 ... (remaining 106420 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 23897 0.091 - 0.181: 7136 0.181 - 0.272: 588 0.272 - 0.362: 63 0.362 - 0.453: 13 Chirality restraints: 31697 Sorted by residual: chirality pdb=" C2' GDP 8 501 " pdb=" C3' GDP 8 501 " pdb=" O2' GDP 8 501 " pdb=" C1' GDP 8 501 " both_signs ideal model delta sigma weight residual False -2.51 -2.96 0.45 2.00e-01 2.50e+01 5.13e+00 chirality pdb=" C3' U 11130 " pdb=" C4' U 11130 " pdb=" O3' U 11130 " pdb=" C2' U 11130 " both_signs ideal model delta sigma weight residual False -2.74 -2.31 -0.44 2.00e-01 2.50e+01 4.81e+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 2.10 0.41 2.00e-01 2.50e+01 4.26e+00 ... (remaining 31694 not shown) Planarity restraints: 13602 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 11818 " -0.086 2.00e-02 2.50e+03 4.85e-02 5.30e+01 pdb=" N1 U 11818 " 0.004 2.00e-02 2.50e+03 pdb=" C2 U 11818 " 0.018 2.00e-02 2.50e+03 pdb=" O2 U 11818 " 0.027 2.00e-02 2.50e+03 pdb=" N3 U 11818 " 0.021 2.00e-02 2.50e+03 pdb=" C4 U 11818 " 0.022 2.00e-02 2.50e+03 pdb=" O4 U 11818 " -0.091 2.00e-02 2.50e+03 pdb=" C5 U 11818 " 0.045 2.00e-02 2.50e+03 pdb=" C6 U 11818 " 0.040 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GDP 8 501 " 0.085 2.00e-02 2.50e+03 3.44e-02 3.55e+01 pdb=" N9 GDP 8 501 " -0.027 2.00e-02 2.50e+03 pdb=" C8 GDP 8 501 " -0.014 2.00e-02 2.50e+03 pdb=" N7 GDP 8 501 " -0.031 2.00e-02 2.50e+03 pdb=" C5 GDP 8 501 " -0.017 2.00e-02 2.50e+03 pdb=" C6 GDP 8 501 " 0.026 2.00e-02 2.50e+03 pdb=" O6 GDP 8 501 " 0.034 2.00e-02 2.50e+03 pdb=" N1 GDP 8 501 " 0.029 2.00e-02 2.50e+03 pdb=" C2 GDP 8 501 " -0.012 2.00e-02 2.50e+03 pdb=" N2 GDP 8 501 " -0.014 2.00e-02 2.50e+03 pdb=" N3 GDP 8 501 " -0.023 2.00e-02 2.50e+03 pdb=" C4 GDP 8 501 " -0.036 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 1 512 " 0.080 2.00e-02 2.50e+03 3.37e-02 3.41e+01 pdb=" N9 G 1 512 " -0.004 2.00e-02 2.50e+03 pdb=" C8 G 1 512 " -0.036 2.00e-02 2.50e+03 pdb=" N7 G 1 512 " -0.034 2.00e-02 2.50e+03 pdb=" C5 G 1 512 " -0.014 2.00e-02 2.50e+03 pdb=" C6 G 1 512 " 0.016 2.00e-02 2.50e+03 pdb=" O6 G 1 512 " 0.051 2.00e-02 2.50e+03 pdb=" N1 G 1 512 " 0.013 2.00e-02 2.50e+03 pdb=" C2 G 1 512 " -0.009 2.00e-02 2.50e+03 pdb=" N2 G 1 512 " -0.017 2.00e-02 2.50e+03 pdb=" N3 G 1 512 " -0.023 2.00e-02 2.50e+03 pdb=" C4 G 1 512 " -0.023 2.00e-02 2.50e+03 ... (remaining 13599 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 16649 2.75 - 3.46: 202127 3.46 - 4.18: 485176 4.18 - 4.90: 663131 Nonbonded interactions: 1367084 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.312 3.270 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.222 2.440 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.239 2.440 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.247 3.040 nonbonded pdb=" O GLU K 69 " pdb=" OD1 ASP K 72 " model vdw 2.255 3.040 ... (remaining 1367079 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: 1.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 10.940 Check model and map are aligned: 1.640 Set scattering table: 1.000 Process input model: 523.780 Find NCS groups from input model: 3.550 Set up NCS constraints: 0.510 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 545.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 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 0.109 166186 Z= 0.348 Angle : 0.942 12.999 248224 Z= 0.628 Chirality : 0.079 0.453 31697 Planarity : 0.006 0.081 13602 Dihedral : 22.090 177.748 94677 Min Nonbonded Distance : 1.312 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 1.97 % Allowed : 11.57 % Favored : 86.45 % Rotamer: Outliers : 0.77 % Allowed : 7.44 % Favored : 91.80 % 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: -4.87 (0.08), residues: 6290 helix: -3.72 (0.07), residues: 1820 sheet: -2.80 (0.14), residues: 1041 loop : -3.14 (0.09), residues: 3429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.005 TRP b 212 HIS 0.002 0.000 HIS E 30 PHE 0.029 0.005 PHE Z 36 TYR 0.065 0.007 TYR E 63 ARG 0.006 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2287 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 2247 time to evaluate : 6.424 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 57 HIS cc_start: 0.8838 (t-90) cc_final: 0.8482 (t70) REVERT: b 67 LYS cc_start: 0.8383 (tttt) cc_final: 0.7781 (tppt) REVERT: b 96 LYS cc_start: 0.9399 (tptt) cc_final: 0.9141 (tppt) REVERT: b 115 ILE cc_start: 0.8700 (pt) cc_final: 0.8062 (pt) REVERT: b 144 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7218 (mt-10) REVERT: b 256 THR cc_start: 0.8699 (p) cc_final: 0.8287 (t) REVERT: c 1 MET cc_start: 0.7355 (ptp) cc_final: 0.6671 (ptp) REVERT: c 36 GLN cc_start: 0.8220 (tt0) cc_final: 0.7717 (tt0) REVERT: c 148 GLN cc_start: 0.8819 (mp10) cc_final: 0.8579 (mp10) REVERT: c 168 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7618 (mp0) REVERT: c 169 ARG cc_start: 0.8522 (ptm160) cc_final: 0.8207 (ptm160) REVERT: d 46 GLN cc_start: 0.8127 (mp10) cc_final: 0.7751 (mp10) REVERT: d 69 ARG cc_start: 0.8603 (ptp-170) cc_final: 0.8349 (mtm-85) REVERT: d 98 LYS cc_start: 0.8565 (tptm) cc_final: 0.7885 (tppt) REVERT: d 106 LYS cc_start: 0.8991 (mtpt) cc_final: 0.8331 (ttpp) REVERT: d 116 ASP cc_start: 0.9366 (t0) cc_final: 0.9008 (t70) REVERT: d 154 ASP cc_start: 0.7200 (p0) cc_final: 0.6375 (p0) REVERT: d 163 ASN cc_start: 0.7479 (t0) cc_final: 0.6840 (t0) REVERT: e 16 MET cc_start: 0.8731 (mmm) cc_final: 0.8489 (mmt) REVERT: e 37 MET cc_start: 0.8737 (ttm) cc_final: 0.8150 (ptm) REVERT: e 45 ASP cc_start: 0.7785 (t70) cc_final: 0.7562 (t0) REVERT: e 63 LYS cc_start: 0.8540 (tttt) cc_final: 0.7984 (tttm) REVERT: e 90 LEU cc_start: 0.9017 (tp) cc_final: 0.8753 (tp) REVERT: e 143 ASP cc_start: 0.8122 (p0) cc_final: 0.7700 (p0) REVERT: e 164 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7223 (mt-10) REVERT: f 15 ASP cc_start: 0.8805 (m-30) cc_final: 0.8588 (m-30) REVERT: f 36 LEU cc_start: 0.8660 (tp) cc_final: 0.7984 (tp) REVERT: f 61 TRP cc_start: 0.7867 (m100) cc_final: 0.7627 (m100) REVERT: f 103 ASN cc_start: 0.8427 (t0) cc_final: 0.7795 (t0) REVERT: g 18 GLN cc_start: 0.8632 (mm-40) cc_final: 0.8410 (mm-40) REVERT: g 20 ASN cc_start: 0.9183 (p0) cc_final: 0.8764 (p0) REVERT: g 46 PHE cc_start: 0.9157 (m-10) cc_final: 0.8806 (m-80) REVERT: h 1 MET cc_start: 0.3744 (ptp) cc_final: 0.3239 (ptp) REVERT: h 17 GLU cc_start: 0.8233 (mp0) cc_final: 0.7519 (tm-30) REVERT: h 42 ARG cc_start: 0.8890 (mmm160) cc_final: 0.8106 (mmm160) REVERT: h 86 MET cc_start: 0.8605 (mmm) cc_final: 0.8336 (tpp) REVERT: i 121 ILE cc_start: 0.9574 (mt) cc_final: 0.9341 (tt) REVERT: i 133 ARG cc_start: 0.9298 (ttm110) cc_final: 0.8322 (ttp-170) REVERT: j 53 TYR cc_start: 0.8902 (m-80) cc_final: 0.8621 (m-80) REVERT: j 71 ASP cc_start: 0.8857 (t0) cc_final: 0.8622 (t0) REVERT: j 92 MET cc_start: 0.8241 (tpp) cc_final: 0.7932 (tpt) REVERT: j 131 ASN cc_start: 0.8004 (p0) cc_final: 0.7408 (p0) REVERT: k 23 LYS cc_start: 0.8982 (tppt) cc_final: 0.8670 (mtpp) REVERT: k 88 ASN cc_start: 0.8882 (t0) cc_final: 0.8447 (t0) REVERT: l 104 GLN cc_start: 0.9322 (mm110) cc_final: 0.8773 (mm110) REVERT: l 105 ILE cc_start: 0.9039 (mm) cc_final: 0.8686 (mm) REVERT: l 112 LEU cc_start: 0.9130 (tp) cc_final: 0.8914 (tt) REVERT: m 9 PHE cc_start: 0.7774 (m-80) cc_final: 0.7492 (m-10) REVERT: m 31 PHE cc_start: 0.7821 (m-80) cc_final: 0.7446 (m-10) REVERT: m 44 ARG cc_start: 0.8118 (mtt-85) cc_final: 0.7700 (mtp85) REVERT: m 105 MET cc_start: 0.7352 (ppp) cc_final: 0.7139 (ppp) REVERT: m 127 LYS cc_start: 0.8692 (ttmm) cc_final: 0.8333 (ttmm) REVERT: n 13 ASN cc_start: 0.9233 (p0) cc_final: 0.8931 (p0) REVERT: n 17 ARG cc_start: 0.8615 (ttp-110) cc_final: 0.8404 (mtp85) REVERT: n 43 GLU cc_start: 0.8401 (mt-10) cc_final: 0.7988 (mt-10) REVERT: n 54 LEU cc_start: 0.9318 (tp) cc_final: 0.8990 (tt) REVERT: n 78 LYS cc_start: 0.8898 (tttt) cc_final: 0.8621 (tttt) REVERT: n 112 TYR cc_start: 0.8036 (m-80) cc_final: 0.7789 (m-80) REVERT: o 76 LYS cc_start: 0.8951 (tttt) cc_final: 0.8458 (mmmm) REVERT: o 97 PHE cc_start: 0.8920 (m-80) cc_final: 0.8601 (m-80) REVERT: o 104 GLN cc_start: 0.9253 (tt0) cc_final: 0.8780 (tt0) REVERT: o 108 ASP cc_start: 0.9134 (m-30) cc_final: 0.8708 (m-30) REVERT: q 43 GLN cc_start: 0.9079 (tt0) cc_final: 0.8865 (tt0) REVERT: q 70 GLN cc_start: 0.8897 (tt0) cc_final: 0.8273 (tm-30) REVERT: q 77 LYS cc_start: 0.9027 (mtmt) cc_final: 0.8767 (mmtt) REVERT: q 101 ASP cc_start: 0.7958 (t70) cc_final: 0.7569 (t0) REVERT: r 2 TYR cc_start: 0.8152 (p90) cc_final: 0.7534 (p90) REVERT: r 60 LYS cc_start: 0.9297 (mtpt) cc_final: 0.9086 (ttmm) REVERT: s 31 GLN cc_start: 0.8510 (mm-40) cc_final: 0.8075 (mp10) REVERT: s 52 GLU cc_start: 0.7430 (tm-30) cc_final: 0.6975 (tm-30) REVERT: t 4 GLU cc_start: 0.8340 (mt-10) cc_final: 0.7624 (mp0) REVERT: t 56 GLU cc_start: 0.8950 (tp30) cc_final: 0.8714 (tp30) REVERT: u 13 LEU cc_start: 0.9097 (mm) cc_final: 0.8749 (mm) REVERT: u 17 ASP cc_start: 0.8523 (m-30) cc_final: 0.8112 (m-30) REVERT: u 20 LYS cc_start: 0.8863 (mttt) cc_final: 0.8581 (mtmm) REVERT: u 23 LYS cc_start: 0.8700 (ptpp) cc_final: 0.8244 (ptpp) REVERT: u 34 ILE cc_start: 0.9288 (mt) cc_final: 0.9045 (pt) REVERT: u 65 GLN cc_start: 0.8577 (mm110) cc_final: 0.8164 (mm-40) REVERT: u 71 ILE cc_start: 0.8661 (pt) cc_final: 0.8287 (pt) REVERT: u 94 PHE cc_start: 0.9046 (p90) cc_final: 0.8777 (p90) REVERT: v 24 ASN cc_start: 0.9024 (m110) cc_final: 0.8353 (t0) REVERT: v 29 ILE cc_start: 0.9347 (tp) cc_final: 0.8993 (tt) REVERT: v 38 LEU cc_start: 0.8195 (tp) cc_final: 0.7987 (tp) REVERT: v 49 ASN cc_start: 0.8290 (m-40) cc_final: 0.7934 (m110) REVERT: v 55 GLU cc_start: 0.8572 (mp0) cc_final: 0.8353 (mp0) REVERT: v 69 GLU cc_start: 0.7461 (tm-30) cc_final: 0.7026 (tm-30) REVERT: v 73 LYS cc_start: 0.8657 (mttt) cc_final: 0.8061 (mmmm) REVERT: v 75 GLN cc_start: 0.8624 (tp40) cc_final: 0.8351 (tp-100) REVERT: v 85 LYS cc_start: 0.8142 (ptpt) cc_final: 0.7753 (ptpt) REVERT: w 13 GLU cc_start: 0.7603 (pp20) cc_final: 0.7273 (pp20) REVERT: w 60 ASP cc_start: 0.7384 (m-30) cc_final: 0.6976 (m-30) REVERT: w 68 LYS cc_start: 0.7989 (mtmt) cc_final: 0.7561 (mtmt) REVERT: w 73 ARG cc_start: 0.7703 (mtt180) cc_final: 0.7276 (mtt180) REVERT: w 74 LYS cc_start: 0.8224 (tttt) cc_final: 0.7816 (tttt) REVERT: x 4 CYS cc_start: 0.7971 (t) cc_final: 0.7432 (t) REVERT: x 5 GLN cc_start: 0.8702 (mm110) cc_final: 0.8419 (mm-40) REVERT: x 53 LYS cc_start: 0.9186 (ttpt) cc_final: 0.8965 (ttpt) REVERT: x 67 LEU cc_start: 0.9330 (mp) cc_final: 0.9005 (tt) REVERT: y 1 MET cc_start: 0.8115 (ttm) cc_final: 0.7821 (ttp) REVERT: y 44 LYS cc_start: 0.9424 (tttp) cc_final: 0.9200 (tttm) REVERT: y 58 ASN cc_start: 0.8824 (t0) cc_final: 0.8513 (t0) REVERT: z 4 ILE cc_start: 0.8004 (tt) cc_final: 0.7502 (mm) REVERT: B 9 ARG cc_start: 0.8736 (ttm110) cc_final: 0.8297 (ttm110) REVERT: B 36 LYS cc_start: 0.8269 (mmtp) cc_final: 0.7879 (mmmt) REVERT: B 56 LYS cc_start: 0.7380 (tttt) cc_final: 0.7084 (tttp) REVERT: C 6 GLU cc_start: 0.8869 (pp20) cc_final: 0.8516 (pp20) REVERT: C 7 LYS cc_start: 0.8432 (ptpt) cc_final: 0.7484 (pttt) REVERT: C 33 LEU cc_start: 0.8195 (mt) cc_final: 0.7884 (mp) REVERT: C 47 ILE cc_start: 0.8592 (tp) cc_final: 0.8219 (tp) REVERT: E 2 LYS cc_start: 0.8892 (mtmt) cc_final: 0.8490 (mtmm) REVERT: E 28 LEU cc_start: 0.9159 (tp) cc_final: 0.8663 (tt) REVERT: E 29 ARG cc_start: 0.8618 (mmt180) cc_final: 0.8296 (mmt90) REVERT: F 3 VAL cc_start: 0.8731 (t) cc_final: 0.8391 (t) REVERT: F 33 HIS cc_start: 0.7438 (m170) cc_final: 0.6946 (m170) REVERT: F 34 LYS cc_start: 0.8318 (tttt) cc_final: 0.7113 (mptt) REVERT: F 37 GLN cc_start: 0.6667 (OUTLIER) cc_final: 0.6320 (mt0) REVERT: G 7 ASP cc_start: 0.8589 (m-30) cc_final: 0.8379 (m-30) REVERT: G 21 TYR cc_start: 0.8572 (m-80) cc_final: 0.7938 (m-80) REVERT: G 25 LYS cc_start: 0.9013 (mttt) cc_final: 0.8706 (mptt) REVERT: G 48 MET cc_start: 0.7453 (mtt) cc_final: 0.7106 (mtp) REVERT: G 55 GLU cc_start: 0.9201 (tp30) cc_final: 0.8902 (mm-30) REVERT: G 57 ASN cc_start: 0.8180 (t0) cc_final: 0.7551 (t0) REVERT: G 69 VAL cc_start: 0.8631 (t) cc_final: 0.8317 (t) REVERT: G 92 ASN cc_start: 0.8925 (p0) cc_final: 0.8723 (p0) REVERT: G 93 HIS cc_start: 0.8510 (m170) cc_final: 0.8046 (m170) REVERT: G 139 GLU cc_start: 0.8366 (tt0) cc_final: 0.7748 (tt0) REVERT: G 160 LEU cc_start: 0.9350 (tp) cc_final: 0.9106 (tt) REVERT: G 183 PHE cc_start: 0.7791 (m-80) cc_final: 0.7415 (m-80) REVERT: G 212 TYR cc_start: 0.8660 (m-80) cc_final: 0.8386 (m-80) REVERT: G 221 ARG cc_start: 0.7889 (mtm-85) cc_final: 0.7618 (mpp80) REVERT: G 222 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7383 (tm-30) REVERT: H 10 ARG cc_start: 0.8184 (mtt90) cc_final: 0.7558 (mtt180) REVERT: H 27 GLU cc_start: 0.8142 (pm20) cc_final: 0.7931 (tp30) REVERT: H 84 GLU cc_start: 0.9335 (mm-30) cc_final: 0.9006 (mm-30) REVERT: H 175 HIS cc_start: 0.6843 (m170) cc_final: 0.6606 (m-70) REVERT: H 178 ARG cc_start: 0.7670 (ptp-170) cc_final: 0.7265 (ttp80) REVERT: I 39 GLN cc_start: 0.7765 (tt0) cc_final: 0.7528 (tp-100) REVERT: I 59 LYS cc_start: 0.8852 (ttmt) cc_final: 0.8578 (tppp) REVERT: I 70 GLN cc_start: 0.8687 (tp-100) cc_final: 0.8420 (tp40) REVERT: I 72 ARG cc_start: 0.9009 (ttp80) cc_final: 0.8716 (ttp80) REVERT: I 77 GLU cc_start: 0.9015 (tm-30) cc_final: 0.8748 (tm-30) REVERT: I 102 TYR cc_start: 0.8721 (t80) cc_final: 0.8492 (t80) REVERT: I 103 ARG cc_start: 0.9091 (mmt180) cc_final: 0.8705 (tpp-160) REVERT: I 125 ASN cc_start: 0.8162 (m-40) cc_final: 0.7061 (m-40) REVERT: I 144 ILE cc_start: 0.8298 (mp) cc_final: 0.8093 (mp) REVERT: I 181 PHE cc_start: 0.8610 (t80) cc_final: 0.8309 (t80) REVERT: I 205 LYS cc_start: 0.6993 (ptmt) cc_final: 0.6669 (ptmt) REVERT: J 19 ARG cc_start: 0.8166 (ptm160) cc_final: 0.7410 (ptm-80) REVERT: J 40 ASP cc_start: 0.7194 (p0) cc_final: 0.6831 (p0) REVERT: J 91 SER cc_start: 0.8630 (m) cc_final: 0.8388 (m) REVERT: J 96 GLN cc_start: 0.8510 (tm-30) cc_final: 0.8168 (tm-30) REVERT: J 121 ASN cc_start: 0.8325 (m-40) cc_final: 0.7888 (m110) REVERT: J 144 GLU cc_start: 0.8647 (tt0) cc_final: 0.8339 (pt0) REVERT: K 13 ASP cc_start: 0.8790 (p0) cc_final: 0.8169 (p0) REVERT: K 17 GLN cc_start: 0.8905 (mt0) cc_final: 0.8585 (tp-100) REVERT: K 25 TYR cc_start: 0.8076 (m-80) cc_final: 0.7692 (m-80) REVERT: K 47 LEU cc_start: 0.8229 (mt) cc_final: 0.7796 (mt) REVERT: K 56 LYS cc_start: 0.8637 (mttt) cc_final: 0.8404 (tppp) REVERT: K 62 MET cc_start: 0.7813 (mmm) cc_final: 0.6733 (tpp) REVERT: K 64 VAL cc_start: 0.9268 (p) cc_final: 0.8862 (p) REVERT: K 78 PHE cc_start: 0.8827 (m-10) cc_final: 0.8569 (m-80) REVERT: L 19 SER cc_start: 0.8382 (t) cc_final: 0.8068 (t) REVERT: L 65 LEU cc_start: 0.9359 (tp) cc_final: 0.9095 (tt) REVERT: L 67 ASN cc_start: 0.7727 (m-40) cc_final: 0.7489 (m110) REVERT: L 100 MET cc_start: 0.8905 (ptp) cc_final: 0.8412 (ptp) REVERT: L 105 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8783 (tm-30) REVERT: L 115 MET cc_start: 0.7745 (mmm) cc_final: 0.7453 (mmm) REVERT: L 130 LYS cc_start: 0.8875 (mmmm) cc_final: 0.8485 (mmmm) REVERT: M 79 ARG cc_start: 0.8372 (ptt90) cc_final: 0.7953 (ptm-80) REVERT: M 88 LYS cc_start: 0.9108 (tmtt) cc_final: 0.8168 (mtpp) REVERT: M 91 LEU cc_start: 0.8474 (mm) cc_final: 0.7990 (mm) REVERT: M 94 VAL cc_start: 0.8637 (t) cc_final: 0.8042 (t) REVERT: M 113 ARG cc_start: 0.8826 (ttp80) cc_final: 0.8514 (ttp80) REVERT: N 45 MET cc_start: 0.8080 (ppp) cc_final: 0.6643 (tmm) REVERT: N 49 GLN cc_start: 0.8867 (mt0) cc_final: 0.7639 (mp-120) REVERT: O 43 PRO cc_start: 0.7505 (Cg_endo) cc_final: 0.7223 (Cg_exo) REVERT: O 56 HIS cc_start: 0.6291 (t-90) cc_final: 0.5681 (t-90) REVERT: P 17 ASP cc_start: 0.8506 (p0) cc_final: 0.8119 (p0) REVERT: P 36 ARG cc_start: 0.8501 (ttm-80) cc_final: 0.7044 (ttm-80) REVERT: P 60 PHE cc_start: 0.8759 (t80) cc_final: 0.8552 (t80) REVERT: P 63 GLN cc_start: 0.9015 (tt0) cc_final: 0.8732 (mt0) REVERT: P 82 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7629 (mt-10) REVERT: P 85 VAL cc_start: 0.8968 (m) cc_final: 0.8598 (m) REVERT: Q 28 GLN cc_start: 0.8834 (mp10) cc_final: 0.8471 (mp10) REVERT: Q 61 GLU cc_start: 0.8293 (tp30) cc_final: 0.7934 (mm-30) REVERT: Q 71 HIS cc_start: 0.8129 (p90) cc_final: 0.7759 (p-80) REVERT: Q 76 HIS cc_start: 0.6583 (m-70) cc_final: 0.6369 (m-70) REVERT: Q 79 ILE cc_start: 0.8499 (pt) cc_final: 0.8155 (mt) REVERT: Q 87 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.7906 (tptm) REVERT: Q 113 ARG cc_start: 0.8135 (ptt-90) cc_final: 0.7753 (ptt-90) REVERT: Q 120 ARG cc_start: 0.7952 (ttt90) cc_final: 0.7644 (tmm-80) REVERT: S 60 ARG cc_start: 0.4880 (tpt170) cc_final: 0.4578 (mmm160) REVERT: T 64 LYS cc_start: 0.9335 (mttt) cc_final: 0.9126 (mtpp) REVERT: U 13 LYS cc_start: 0.8465 (mmtp) cc_final: 0.8217 (mmtt) REVERT: U 23 ASP cc_start: 0.8577 (t0) cc_final: 0.8057 (t70) REVERT: U 56 ARG cc_start: 0.8778 (mmm160) cc_final: 0.8423 (mmm-85) REVERT: V 15 LYS cc_start: 0.7437 (ptmt) cc_final: 0.7212 (ptmt) REVERT: V 19 SER cc_start: 0.8580 (t) cc_final: 0.7753 (p) REVERT: V 32 ILE cc_start: 0.8805 (pt) cc_final: 0.8417 (pt) REVERT: W 27 THR cc_start: 0.9133 (t) cc_final: 0.8825 (p) REVERT: W 42 ARG cc_start: 0.8690 (ptm160) cc_final: 0.8246 (tmm-80) REVERT: W 60 ARG cc_start: 0.8460 (mtt180) cc_final: 0.8154 (mtt180) REVERT: X 13 HIS cc_start: 0.8712 (p90) cc_final: 0.8184 (p90) REVERT: X 17 LYS cc_start: 0.9317 (ttmt) cc_final: 0.9089 (ttpt) REVERT: X 33 TRP cc_start: 0.8198 (m-90) cc_final: 0.7702 (m100) REVERT: X 42 ASN cc_start: 0.8980 (p0) cc_final: 0.8748 (p0) REVERT: X 57 VAL cc_start: 0.9203 (t) cc_final: 0.8842 (p) REVERT: X 65 MET cc_start: 0.8811 (mtt) cc_final: 0.8373 (mtt) REVERT: Y 28 ARG cc_start: 0.9001 (mtt180) cc_final: 0.8677 (mtm-85) REVERT: Y 32 LYS cc_start: 0.8990 (mmtp) cc_final: 0.8580 (mttt) REVERT: Y 43 LYS cc_start: 0.9031 (pttp) cc_final: 0.8719 (mttm) REVERT: Y 54 GLN cc_start: 0.9319 (tm-30) cc_final: 0.8218 (tm-30) REVERT: Y 55 PRO cc_start: 0.9240 (Cg_endo) cc_final: 0.8238 (Cg_exo) REVERT: Y 79 THR cc_start: 0.8983 (m) cc_final: 0.8748 (p) REVERT: Z 33 ARG cc_start: 0.8611 (ptt90) cc_final: 0.8339 (ptm-80) REVERT: Z 44 ARG cc_start: 0.8479 (tmm160) cc_final: 0.7915 (ttp80) REVERT: Z 61 ARG cc_start: 0.7858 (pmt-80) cc_final: 0.7277 (pmt-80) REVERT: Z 65 ARG cc_start: 0.6847 (mpp-170) cc_final: 0.6538 (mpp-170) REVERT: a 184 LYS cc_start: 0.6185 (mptt) cc_final: 0.5826 (tmtt) REVERT: 8 233 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7537 (mm-30) REVERT: 8 260 GLU cc_start: 0.8429 (mt-10) cc_final: 0.8163 (tt0) outliers start: 40 outliers final: 11 residues processed: 2269 average time/residue: 1.5084 time to fit residues: 5783.0689 Evaluate side-chains 1774 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 1760 time to evaluate : 6.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain c residue 168 GLU Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain m residue 97 GLN Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain Z residue 28 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 923 optimal weight: 10.0000 chunk 829 optimal weight: 9.9990 chunk 460 optimal weight: 10.0000 chunk 283 optimal weight: 6.9990 chunk 559 optimal weight: 0.8980 chunk 442 optimal weight: 2.9990 chunk 857 optimal weight: 10.0000 chunk 331 optimal weight: 9.9990 chunk 521 optimal weight: 4.9990 chunk 638 optimal weight: 10.0000 chunk 993 optimal weight: 10.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 85 ASN b 89 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 141 HIS b 199 HIS b 225 ASN c 32 ASN c 42 ASN ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 HIS f 103 ASN f 127 GLN f 142 GLN g 66 ASN h 103 ASN i 42 ASN j 40 HIS j 58 ASN k 3 GLN k 5 GLN k 13 ASN k 93 GLN l 4 ASN l 38 GLN m 3 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 62 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 100 HIS p 114 ASN q 19 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS s 31 GLN s 61 ASN t 15 HIS t 59 ASN u 73 ASN w 72 ASN x 16 ASN x 22 ASN y 31 GLN y 36 GLN B 3 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 13 ASN ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 17 HIS G 50 ASN G 88 GLN G 119 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 176 ASN G 177 ASN H 101 ASN H 138 GLN H 139 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN I 88 ASN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 125 ASN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN J 81 GLN J 121 ASN J 131 ASN L 96 ASN L 147 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN M 117 GLN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 HIS Q 5 GLN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 GLN S 48 GLN S 59 GLN T 27 GLN U 9 HIS W 30 ASN Y 12 GLN Y 19 HIS Y 60 GLN Y 67 HIS Y 74 HIS ** Y 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 ASN ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 125 GLN 8 160 GLN 8 302 HIS 8 330 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.2364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.111 166186 Z= 0.290 Angle : 0.724 11.010 248224 Z= 0.373 Chirality : 0.041 0.383 31697 Planarity : 0.006 0.059 13602 Dihedral : 22.829 178.367 82213 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 17.77 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.81 % Favored : 90.95 % Rotamer: Outliers : 4.85 % Allowed : 18.40 % Favored : 76.75 % 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: -3.46 (0.09), residues: 6290 helix: -1.77 (0.11), residues: 1896 sheet: -2.31 (0.14), residues: 1060 loop : -2.64 (0.10), residues: 3334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP S 41 HIS 0.012 0.001 HIS y 41 PHE 0.033 0.002 PHE Z 18 TYR 0.026 0.002 TYR R 22 ARG 0.014 0.001 ARG X 54 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2184 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1931 time to evaluate : 6.502 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: b 13 ARG cc_start: 0.8376 (mtp180) cc_final: 0.8143 (mtp180) REVERT: b 23 LEU cc_start: 0.8789 (mt) cc_final: 0.7732 (pt) REVERT: b 29 PHE cc_start: 0.8973 (t80) cc_final: 0.8664 (t80) REVERT: b 57 HIS cc_start: 0.8842 (t-90) cc_final: 0.8488 (t70) REVERT: b 67 LYS cc_start: 0.8346 (tttt) cc_final: 0.8043 (tptt) REVERT: b 96 LYS cc_start: 0.9436 (tptt) cc_final: 0.9219 (tppt) REVERT: b 102 TYR cc_start: 0.8540 (m-10) cc_final: 0.8098 (m-80) REVERT: b 123 ILE cc_start: 0.9127 (mm) cc_final: 0.8832 (tp) REVERT: b 144 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7110 (mt-10) REVERT: b 152 GLN cc_start: 0.8362 (mm-40) cc_final: 0.7978 (mm-40) REVERT: c 1 MET cc_start: 0.7239 (ptp) cc_final: 0.6497 (ptp) REVERT: c 86 GLU cc_start: 0.7351 (pm20) cc_final: 0.7142 (pm20) REVERT: c 148 GLN cc_start: 0.8461 (mp10) cc_final: 0.8050 (mp10) REVERT: c 168 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7735 (mp0) REVERT: c 174 SER cc_start: 0.9088 (m) cc_final: 0.8746 (p) REVERT: c 184 ARG cc_start: 0.8190 (mtt180) cc_final: 0.7846 (mtp85) REVERT: d 29 HIS cc_start: 0.8544 (t-90) cc_final: 0.8277 (t-170) REVERT: d 46 GLN cc_start: 0.8511 (mp10) cc_final: 0.7984 (mp10) REVERT: d 69 ARG cc_start: 0.8773 (ptp-170) cc_final: 0.8429 (mtm-85) REVERT: d 98 LYS cc_start: 0.8352 (tptm) cc_final: 0.7941 (tptt) REVERT: d 106 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8527 (mttm) REVERT: d 116 ASP cc_start: 0.9366 (t0) cc_final: 0.9055 (t70) REVERT: d 155 GLU cc_start: 0.8543 (pp20) cc_final: 0.8170 (pp20) REVERT: d 163 ASN cc_start: 0.7470 (t0) cc_final: 0.6687 (t0) REVERT: d 197 GLU cc_start: 0.8924 (tp30) cc_final: 0.8552 (tp30) REVERT: e 8 LYS cc_start: 0.8824 (mttt) cc_final: 0.8476 (mttt) REVERT: e 37 MET cc_start: 0.8573 (ttm) cc_final: 0.7926 (ptm) REVERT: e 63 LYS cc_start: 0.8615 (tttt) cc_final: 0.8075 (tttm) REVERT: e 90 LEU cc_start: 0.8964 (tp) cc_final: 0.8731 (tp) REVERT: e 129 MET cc_start: 0.7369 (tmm) cc_final: 0.7163 (tmm) REVERT: e 143 ASP cc_start: 0.7661 (p0) cc_final: 0.7450 (p0) REVERT: f 15 ASP cc_start: 0.8599 (m-30) cc_final: 0.8377 (m-30) REVERT: f 36 LEU cc_start: 0.8623 (tp) cc_final: 0.7873 (tp) REVERT: f 93 TYR cc_start: 0.8702 (m-80) cc_final: 0.8481 (m-80) REVERT: f 94 ARG cc_start: 0.9030 (mtp-110) cc_final: 0.8775 (mmm-85) REVERT: f 103 ASN cc_start: 0.8086 (t0) cc_final: 0.7364 (t0) REVERT: f 129 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7332 (tm-30) REVERT: f 136 ASP cc_start: 0.7965 (t0) cc_final: 0.7757 (t70) REVERT: f 146 ASP cc_start: 0.8214 (t70) cc_final: 0.7927 (t70) REVERT: g 18 GLN cc_start: 0.8947 (mm-40) cc_final: 0.8685 (mm-40) REVERT: g 20 ASN cc_start: 0.9161 (p0) cc_final: 0.8807 (p0) REVERT: g 46 PHE cc_start: 0.9391 (m-10) cc_final: 0.9151 (m-80) REVERT: h 1 MET cc_start: 0.4200 (ptp) cc_final: 0.3686 (ptp) REVERT: h 17 GLU cc_start: 0.8450 (mp0) cc_final: 0.7985 (tm-30) REVERT: h 42 ARG cc_start: 0.9016 (mmm160) cc_final: 0.8029 (mmm160) REVERT: h 86 MET cc_start: 0.8617 (mmm) cc_final: 0.8368 (tpp) REVERT: i 93 ASN cc_start: 0.7833 (m110) cc_final: 0.7469 (p0) REVERT: i 133 ARG cc_start: 0.9319 (ttm110) cc_final: 0.8577 (tmt-80) REVERT: j 43 GLU cc_start: 0.7813 (pm20) cc_final: 0.7592 (pm20) REVERT: j 58 ASN cc_start: 0.8466 (OUTLIER) cc_final: 0.8070 (t0) REVERT: j 71 ASP cc_start: 0.8867 (t0) cc_final: 0.8589 (t0) REVERT: j 98 GLU cc_start: 0.9069 (pm20) cc_final: 0.8780 (pm20) REVERT: j 118 MET cc_start: 0.8379 (ptt) cc_final: 0.8168 (ptt) REVERT: j 131 ASN cc_start: 0.8081 (p0) cc_final: 0.7512 (p0) REVERT: k 78 ARG cc_start: 0.8794 (mpp80) cc_final: 0.8252 (mtt180) REVERT: k 88 ASN cc_start: 0.8769 (t0) cc_final: 0.8400 (t0) REVERT: l 104 GLN cc_start: 0.9294 (mm110) cc_final: 0.8641 (mm110) REVERT: l 106 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7671 (mp0) REVERT: m 9 PHE cc_start: 0.7867 (m-80) cc_final: 0.7585 (m-10) REVERT: m 53 MET cc_start: 0.8215 (mmm) cc_final: 0.7857 (mmm) REVERT: m 111 GLU cc_start: 0.8272 (tp30) cc_final: 0.7905 (tp30) REVERT: n 24 MET cc_start: 0.8409 (mmt) cc_final: 0.8142 (mmt) REVERT: n 54 LEU cc_start: 0.9337 (tp) cc_final: 0.9051 (tt) REVERT: n 67 PHE cc_start: 0.8796 (t80) cc_final: 0.8517 (t80) REVERT: n 74 GLU cc_start: 0.7117 (pt0) cc_final: 0.6700 (pt0) REVERT: n 78 LYS cc_start: 0.8910 (tttt) cc_final: 0.8621 (tttt) REVERT: n 83 LEU cc_start: 0.9064 (tp) cc_final: 0.8647 (tt) REVERT: n 107 ASN cc_start: 0.8775 (t0) cc_final: 0.8406 (t0) REVERT: o 3 LYS cc_start: 0.7925 (OUTLIER) cc_final: 0.7520 (mtpp) REVERT: o 36 TYR cc_start: 0.9176 (m-10) cc_final: 0.8718 (m-10) REVERT: o 55 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7679 (tm-30) REVERT: o 68 LYS cc_start: 0.9335 (mttt) cc_final: 0.8965 (mttp) REVERT: o 76 LYS cc_start: 0.9009 (tttt) cc_final: 0.8581 (mmmm) REVERT: o 97 PHE cc_start: 0.9047 (m-80) cc_final: 0.8782 (m-80) REVERT: o 104 GLN cc_start: 0.9161 (tt0) cc_final: 0.8579 (tt0) REVERT: p 105 LYS cc_start: 0.8481 (mmtt) cc_final: 0.8129 (tptt) REVERT: q 43 GLN cc_start: 0.9177 (tt0) cc_final: 0.8879 (tt0) REVERT: q 70 GLN cc_start: 0.8649 (tt0) cc_final: 0.8328 (tm-30) REVERT: q 77 LYS cc_start: 0.9090 (mtmt) cc_final: 0.8790 (mmtt) REVERT: r 2 TYR cc_start: 0.8276 (p90) cc_final: 0.8012 (p90) REVERT: r 10 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7353 (mtmt) REVERT: r 60 LYS cc_start: 0.9416 (mtpt) cc_final: 0.9172 (ttmm) REVERT: s 31 GLN cc_start: 0.8462 (mm110) cc_final: 0.8207 (mp-120) REVERT: s 36 LEU cc_start: 0.9029 (mp) cc_final: 0.8804 (mp) REVERT: s 52 GLU cc_start: 0.7135 (tm-30) cc_final: 0.6689 (tm-30) REVERT: s 83 LYS cc_start: 0.8795 (mptt) cc_final: 0.8588 (mptt) REVERT: t 4 GLU cc_start: 0.8611 (mt-10) cc_final: 0.7856 (mp0) REVERT: t 56 GLU cc_start: 0.8842 (tp30) cc_final: 0.8542 (tp30) REVERT: u 5 ARG cc_start: 0.8403 (ptp-170) cc_final: 0.8053 (ttp-170) REVERT: u 8 ASP cc_start: 0.8527 (t0) cc_final: 0.8153 (t70) REVERT: u 9 GLU cc_start: 0.8344 (tp30) cc_final: 0.7958 (mm-30) REVERT: u 17 ASP cc_start: 0.8427 (m-30) cc_final: 0.8171 (m-30) REVERT: u 20 LYS cc_start: 0.8727 (mttt) cc_final: 0.8438 (mtmm) REVERT: u 23 LYS cc_start: 0.8680 (ptpp) cc_final: 0.8452 (ptpp) REVERT: u 34 ILE cc_start: 0.9277 (mt) cc_final: 0.9023 (pt) REVERT: u 94 PHE cc_start: 0.9161 (p90) cc_final: 0.8912 (p90) REVERT: u 100 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7679 (mm-30) REVERT: v 24 ASN cc_start: 0.9166 (m110) cc_final: 0.8182 (t0) REVERT: v 30 ILE cc_start: 0.9578 (mp) cc_final: 0.9373 (mm) REVERT: v 49 ASN cc_start: 0.7920 (m-40) cc_final: 0.7634 (m-40) REVERT: v 73 LYS cc_start: 0.8581 (mttt) cc_final: 0.7985 (mmmm) REVERT: v 85 LYS cc_start: 0.7904 (ptpt) cc_final: 0.7663 (ptpt) REVERT: w 13 GLU cc_start: 0.7616 (pp20) cc_final: 0.7141 (pp20) REVERT: w 60 ASP cc_start: 0.7589 (m-30) cc_final: 0.7175 (m-30) REVERT: w 74 LYS cc_start: 0.8326 (tttt) cc_final: 0.7932 (tttt) REVERT: x 9 LYS cc_start: 0.8511 (mttt) cc_final: 0.8116 (mttt) REVERT: x 16 ASN cc_start: 0.8818 (t0) cc_final: 0.8566 (t0) REVERT: x 44 ARG cc_start: 0.7776 (ptt180) cc_final: 0.7574 (tmm160) REVERT: x 53 LYS cc_start: 0.9133 (ttpt) cc_final: 0.8827 (ttpp) REVERT: x 67 LEU cc_start: 0.9197 (mp) cc_final: 0.8917 (tt) REVERT: y 13 GLU cc_start: 0.8888 (pp20) cc_final: 0.8603 (tm-30) REVERT: y 25 GLN cc_start: 0.9190 (tp40) cc_final: 0.8823 (tp40) REVERT: z 4 ILE cc_start: 0.7734 (tt) cc_final: 0.7214 (mm) REVERT: z 52 PHE cc_start: 0.8785 (p90) cc_final: 0.8528 (p90) REVERT: B 36 LYS cc_start: 0.8390 (mmtp) cc_final: 0.7948 (mmmt) REVERT: B 56 LYS cc_start: 0.7494 (tttt) cc_final: 0.7239 (tttp) REVERT: C 6 GLU cc_start: 0.8861 (pp20) cc_final: 0.8487 (pp20) REVERT: C 7 LYS cc_start: 0.8384 (ptpt) cc_final: 0.7872 (ptpt) REVERT: C 33 LEU cc_start: 0.7930 (mt) cc_final: 0.7697 (mp) REVERT: C 36 LYS cc_start: 0.7766 (ttpt) cc_final: 0.7400 (ttpt) REVERT: C 49 LYS cc_start: 0.8703 (mppt) cc_final: 0.8402 (mppt) REVERT: D 33 ARG cc_start: 0.8391 (mtm-85) cc_final: 0.7754 (mtm-85) REVERT: E 2 LYS cc_start: 0.8894 (mtmt) cc_final: 0.8502 (mtmm) REVERT: E 28 LEU cc_start: 0.9232 (tp) cc_final: 0.8655 (tt) REVERT: F 34 LYS cc_start: 0.8314 (tttt) cc_final: 0.7048 (mptt) REVERT: G 25 LYS cc_start: 0.8902 (mttt) cc_final: 0.8633 (mptt) REVERT: G 92 ASN cc_start: 0.9054 (p0) cc_final: 0.8507 (t0) REVERT: G 93 HIS cc_start: 0.8565 (m170) cc_final: 0.8232 (m-70) REVERT: G 160 LEU cc_start: 0.9190 (tp) cc_final: 0.8847 (tt) REVERT: G 197 PHE cc_start: 0.7437 (m-80) cc_final: 0.6937 (m-80) REVERT: H 84 GLU cc_start: 0.9385 (mm-30) cc_final: 0.9003 (mm-30) REVERT: H 178 ARG cc_start: 0.7711 (ptp-170) cc_final: 0.7353 (ttp80) REVERT: I 59 LYS cc_start: 0.8720 (ttmt) cc_final: 0.8180 (tppt) REVERT: I 63 ILE cc_start: 0.8869 (mt) cc_final: 0.8508 (mt) REVERT: I 72 ARG cc_start: 0.9008 (ttp80) cc_final: 0.8639 (ttp80) REVERT: I 77 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8941 (tm-30) REVERT: I 102 TYR cc_start: 0.8815 (t80) cc_final: 0.8133 (t80) REVERT: I 114 ARG cc_start: 0.8060 (ttt90) cc_final: 0.7810 (ttt-90) REVERT: I 205 LYS cc_start: 0.7151 (ptmt) cc_final: 0.6703 (ptmt) REVERT: J 19 ARG cc_start: 0.8188 (ptm160) cc_final: 0.7558 (ptm-80) REVERT: J 49 TYR cc_start: 0.6556 (t80) cc_final: 0.6216 (t80) REVERT: J 81 GLN cc_start: 0.8609 (mm110) cc_final: 0.8260 (mm-40) REVERT: J 96 GLN cc_start: 0.8200 (tm-30) cc_final: 0.7339 (tm-30) REVERT: J 131 ASN cc_start: 0.8641 (OUTLIER) cc_final: 0.8132 (m110) REVERT: J 150 GLU cc_start: 0.8684 (tt0) cc_final: 0.8474 (tm-30) REVERT: K 1 MET cc_start: 0.8473 (mtt) cc_final: 0.6644 (ttm) REVERT: K 13 ASP cc_start: 0.8900 (OUTLIER) cc_final: 0.8466 (p0) REVERT: K 17 GLN cc_start: 0.8792 (mt0) cc_final: 0.8404 (tm-30) REVERT: K 44 ARG cc_start: 0.8269 (ttm-80) cc_final: 0.7889 (ttm-80) REVERT: K 47 LEU cc_start: 0.8179 (mt) cc_final: 0.7942 (mt) REVERT: K 56 LYS cc_start: 0.8723 (mttt) cc_final: 0.8429 (tppp) REVERT: K 74 LEU cc_start: 0.8248 (tp) cc_final: 0.8000 (tp) REVERT: K 78 PHE cc_start: 0.8777 (m-10) cc_final: 0.8322 (m-80) REVERT: K 80 PHE cc_start: 0.7815 (m-80) cc_final: 0.7429 (m-80) REVERT: K 88 MET cc_start: 0.6640 (OUTLIER) cc_final: 0.5964 (ptm) REVERT: L 22 LEU cc_start: 0.8807 (mm) cc_final: 0.8471 (mm) REVERT: L 30 MET cc_start: 0.9087 (tmm) cc_final: 0.8618 (tmm) REVERT: L 61 PHE cc_start: 0.8879 (t80) cc_final: 0.8552 (t80) REVERT: L 75 LYS cc_start: 0.7351 (ptmm) cc_final: 0.6917 (tptm) REVERT: L 78 ARG cc_start: 0.6330 (ptm160) cc_final: 0.5462 (ptp90) REVERT: L 100 MET cc_start: 0.8806 (ptp) cc_final: 0.8576 (ptp) REVERT: L 105 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8797 (tm-30) REVERT: L 115 MET cc_start: 0.7848 (mmm) cc_final: 0.7609 (mmm) REVERT: L 143 MET cc_start: 0.8369 (mmm) cc_final: 0.8159 (mmm) REVERT: M 79 ARG cc_start: 0.8418 (ptt90) cc_final: 0.8136 (ptm-80) REVERT: M 113 ARG cc_start: 0.8982 (ttp80) cc_final: 0.8620 (ttm110) REVERT: N 45 MET cc_start: 0.7945 (ppp) cc_final: 0.7468 (tpt) REVERT: N 79 ARG cc_start: 0.9131 (ttp80) cc_final: 0.8703 (ttt-90) REVERT: O 56 HIS cc_start: 0.5995 (t-90) cc_final: 0.5456 (t-90) REVERT: O 68 ARG cc_start: 0.6175 (mtt180) cc_final: 0.4923 (mmm-85) REVERT: P 37 GLN cc_start: 0.8957 (mp10) cc_final: 0.8756 (mp10) REVERT: P 60 PHE cc_start: 0.8847 (t80) cc_final: 0.8133 (t80) REVERT: P 63 GLN cc_start: 0.9097 (tt0) cc_final: 0.8792 (mt0) REVERT: P 75 GLU cc_start: 0.8962 (mp0) cc_final: 0.8572 (mp0) REVERT: P 109 ILE cc_start: 0.8816 (OUTLIER) cc_final: 0.8299 (mm) REVERT: Q 28 GLN cc_start: 0.8990 (mp10) cc_final: 0.8774 (mp10) REVERT: Q 56 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7212 (mm) REVERT: Q 71 HIS cc_start: 0.8003 (p90) cc_final: 0.7642 (p-80) REVERT: Q 87 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.7636 (tptm) REVERT: S 60 ARG cc_start: 0.4987 (tpt170) cc_final: 0.4355 (mmm160) REVERT: S 68 ARG cc_start: 0.6930 (mtm180) cc_final: 0.6699 (mtm110) REVERT: T 64 LYS cc_start: 0.9385 (mttt) cc_final: 0.9156 (mtpp) REVERT: T 76 ARG cc_start: 0.8930 (mtm180) cc_final: 0.8455 (mtm180) REVERT: U 5 ARG cc_start: 0.7223 (ptt180) cc_final: 0.6933 (ptt180) REVERT: U 23 ASP cc_start: 0.8585 (t0) cc_final: 0.8230 (t70) REVERT: U 56 ARG cc_start: 0.9033 (mmm160) cc_final: 0.8724 (mmm-85) REVERT: U 61 VAL cc_start: 0.9010 (t) cc_final: 0.8789 (m) REVERT: V 17 GLU cc_start: 0.8067 (tm-30) cc_final: 0.7606 (tm-30) REVERT: V 19 SER cc_start: 0.8824 (t) cc_final: 0.8245 (m) REVERT: V 57 VAL cc_start: 0.8562 (t) cc_final: 0.8236 (p) REVERT: W 25 ILE cc_start: 0.8879 (pt) cc_final: 0.8579 (mp) REVERT: W 42 ARG cc_start: 0.8655 (ptm160) cc_final: 0.8319 (tmm-80) REVERT: W 59 LYS cc_start: 0.9054 (mtmm) cc_final: 0.8756 (mtmm) REVERT: X 4 LEU cc_start: 0.6123 (tp) cc_final: 0.5720 (pp) REVERT: X 13 HIS cc_start: 0.8791 (p90) cc_final: 0.7994 (p90) REVERT: X 15 LEU cc_start: 0.8939 (tp) cc_final: 0.8724 (tt) REVERT: X 17 LYS cc_start: 0.9222 (ttmt) cc_final: 0.8940 (pttt) REVERT: X 54 ARG cc_start: 0.8439 (ptt-90) cc_final: 0.7707 (ptt90) REVERT: Y 26 MET cc_start: 0.8719 (ptt) cc_final: 0.8510 (ptt) REVERT: Y 28 ARG cc_start: 0.8968 (mtt180) cc_final: 0.8751 (mtm-85) REVERT: Y 32 LYS cc_start: 0.9016 (mmtp) cc_final: 0.8570 (mttm) REVERT: Y 54 GLN cc_start: 0.9096 (tm-30) cc_final: 0.8341 (tm-30) REVERT: Y 55 PRO cc_start: 0.9164 (Cg_endo) cc_final: 0.8360 (Cg_exo) REVERT: Y 74 HIS cc_start: 0.8514 (OUTLIER) cc_final: 0.8198 (m170) REVERT: Y 79 THR cc_start: 0.9072 (m) cc_final: 0.8858 (p) REVERT: Z 18 PHE cc_start: 0.8180 (p90) cc_final: 0.7888 (p90) REVERT: Z 33 ARG cc_start: 0.8873 (ptt90) cc_final: 0.8671 (ptt90) REVERT: Z 61 ARG cc_start: 0.7886 (pmt-80) cc_final: 0.7443 (pmt-80) REVERT: a 187 GLU cc_start: 0.5787 (mp0) cc_final: 0.5528 (pm20) REVERT: 8 262 PHE cc_start: 0.7524 (m-80) cc_final: 0.7282 (m-80) REVERT: 8 350 MET cc_start: 0.8396 (tmm) cc_final: 0.8174 (tmm) outliers start: 253 outliers final: 158 residues processed: 2028 average time/residue: 1.4182 time to fit residues: 4966.5091 Evaluate side-chains 1896 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1727 time to evaluate : 5.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 168 GLU Chi-restraints excluded: chain c residue 187 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 66 ASN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 129 GLU Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 58 ASN Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 3 GLN Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 377 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 552 optimal weight: 0.0000 chunk 308 optimal weight: 9.9990 chunk 826 optimal weight: 10.0000 chunk 676 optimal weight: 20.0000 chunk 274 optimal weight: 9.9990 chunk 995 optimal weight: 10.0000 chunk 1075 optimal weight: 8.9990 chunk 886 optimal weight: 30.0000 chunk 986 optimal weight: 10.0000 chunk 339 optimal weight: 9.9990 chunk 798 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 165 HIS ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 2 GLN g 11 ASN g 33 GLN ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN ** j 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 18 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 70 GLN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 96 GLN J 121 ASN L 96 ASN L 147 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 100 ASN ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS ** Y 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 ASN ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8293 moved from start: 0.3298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.107 166186 Z= 0.386 Angle : 0.755 12.915 248224 Z= 0.386 Chirality : 0.041 0.369 31697 Planarity : 0.006 0.081 13602 Dihedral : 23.177 179.806 82203 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 22.22 Ramachandran Plot: Outliers : 0.22 % Allowed : 11.45 % Favored : 88.33 % Rotamer: Outliers : 7.42 % Allowed : 20.53 % Favored : 72.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.04 (0.10), residues: 6290 helix: -1.20 (0.11), residues: 1907 sheet: -2.11 (0.15), residues: 1094 loop : -2.51 (0.10), residues: 3289 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP c 125 HIS 0.048 0.002 HIS Y 74 PHE 0.037 0.003 PHE U 32 TYR 0.020 0.002 TYR e 7 ARG 0.016 0.001 ARG X 31 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2143 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1756 time to evaluate : 8.333 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: b 23 LEU cc_start: 0.8875 (mt) cc_final: 0.7917 (pt) REVERT: b 57 HIS cc_start: 0.8974 (t-90) cc_final: 0.8627 (t70) REVERT: b 67 LYS cc_start: 0.8457 (tttt) cc_final: 0.7909 (tppt) REVERT: b 96 LYS cc_start: 0.9447 (tptt) cc_final: 0.9229 (tppt) REVERT: b 123 ILE cc_start: 0.9005 (mm) cc_final: 0.8737 (tp) REVERT: b 152 GLN cc_start: 0.8356 (mm-40) cc_final: 0.7971 (mm-40) REVERT: c 1 MET cc_start: 0.7259 (ptp) cc_final: 0.6494 (ptp) REVERT: c 86 GLU cc_start: 0.7341 (pm20) cc_final: 0.6968 (pm20) REVERT: d 7 ASP cc_start: 0.4576 (OUTLIER) cc_final: 0.3972 (p0) REVERT: d 25 GLU cc_start: 0.7280 (mp0) cc_final: 0.7053 (mp0) REVERT: d 29 HIS cc_start: 0.8640 (t-90) cc_final: 0.8341 (t-170) REVERT: d 30 GLN cc_start: 0.8283 (tp40) cc_final: 0.7883 (tt0) REVERT: d 46 GLN cc_start: 0.8398 (mp10) cc_final: 0.7707 (mp10) REVERT: d 154 ASP cc_start: 0.7903 (OUTLIER) cc_final: 0.7030 (p0) REVERT: d 163 ASN cc_start: 0.7589 (t0) cc_final: 0.6934 (t0) REVERT: e 7 TYR cc_start: 0.8605 (t80) cc_final: 0.8208 (t80) REVERT: e 18 GLU cc_start: 0.8493 (tm-30) cc_final: 0.8283 (tm-30) REVERT: e 37 MET cc_start: 0.8574 (ttm) cc_final: 0.8140 (ptm) REVERT: e 62 GLN cc_start: 0.8112 (pt0) cc_final: 0.7806 (pt0) REVERT: e 63 LYS cc_start: 0.8644 (tttt) cc_final: 0.8047 (tttm) REVERT: e 90 LEU cc_start: 0.8926 (tp) cc_final: 0.8656 (tp) REVERT: f 15 ASP cc_start: 0.8555 (m-30) cc_final: 0.8270 (m-30) REVERT: f 36 LEU cc_start: 0.8671 (tp) cc_final: 0.7963 (tp) REVERT: f 87 GLN cc_start: 0.8153 (mm-40) cc_final: 0.7939 (mm-40) REVERT: f 94 ARG cc_start: 0.8967 (mtp-110) cc_final: 0.8726 (mmm-85) REVERT: f 103 ASN cc_start: 0.8123 (t0) cc_final: 0.7813 (t0) REVERT: f 136 ASP cc_start: 0.7878 (t0) cc_final: 0.7643 (t70) REVERT: f 146 ASP cc_start: 0.8270 (t70) cc_final: 0.8019 (t70) REVERT: g 11 ASN cc_start: 0.8549 (t160) cc_final: 0.8251 (t0) REVERT: g 18 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8561 (mm-40) REVERT: g 20 ASN cc_start: 0.9200 (p0) cc_final: 0.8900 (p0) REVERT: g 22 LYS cc_start: 0.7975 (mmmm) cc_final: 0.7642 (mmmm) REVERT: g 46 PHE cc_start: 0.9416 (m-10) cc_final: 0.9198 (m-80) REVERT: g 98 ASP cc_start: 0.9138 (OUTLIER) cc_final: 0.8878 (p0) REVERT: h 1 MET cc_start: 0.4449 (ptp) cc_final: 0.3623 (ptp) REVERT: h 17 GLU cc_start: 0.8427 (mp0) cc_final: 0.7967 (tm-30) REVERT: h 86 MET cc_start: 0.8531 (mmm) cc_final: 0.8274 (tpp) REVERT: i 93 ASN cc_start: 0.7935 (m110) cc_final: 0.7570 (m-40) REVERT: i 133 ARG cc_start: 0.9373 (ttm110) cc_final: 0.8439 (ttp80) REVERT: j 58 ASN cc_start: 0.8988 (t0) cc_final: 0.8702 (t0) REVERT: j 91 GLU cc_start: 0.8238 (tp30) cc_final: 0.7909 (tp30) REVERT: j 131 ASN cc_start: 0.8210 (p0) cc_final: 0.7610 (p0) REVERT: k 88 ASN cc_start: 0.8742 (t0) cc_final: 0.8248 (t0) REVERT: k 108 ARG cc_start: 0.6944 (ttm-80) cc_final: 0.6659 (ttm-80) REVERT: l 2 ARG cc_start: 0.7529 (tpp-160) cc_final: 0.7310 (tpm170) REVERT: l 19 LEU cc_start: 0.9028 (mm) cc_final: 0.8764 (mm) REVERT: l 104 GLN cc_start: 0.9320 (mm110) cc_final: 0.8978 (mm-40) REVERT: l 112 LEU cc_start: 0.9124 (tt) cc_final: 0.8907 (tt) REVERT: m 9 PHE cc_start: 0.8042 (m-80) cc_final: 0.7666 (m-10) REVERT: m 105 MET cc_start: 0.7343 (ppp) cc_final: 0.7126 (ppp) REVERT: m 111 GLU cc_start: 0.8357 (tp30) cc_final: 0.7985 (tp30) REVERT: n 54 LEU cc_start: 0.9425 (tp) cc_final: 0.9144 (tt) REVERT: n 74 GLU cc_start: 0.7192 (pt0) cc_final: 0.6873 (pt0) REVERT: n 78 LYS cc_start: 0.8893 (tttt) cc_final: 0.8602 (tttt) REVERT: n 107 ASN cc_start: 0.8796 (t0) cc_final: 0.8485 (t0) REVERT: o 3 LYS cc_start: 0.8075 (tppp) cc_final: 0.7639 (mttm) REVERT: o 16 ARG cc_start: 0.8408 (mtt90) cc_final: 0.7720 (mtm-85) REVERT: o 36 TYR cc_start: 0.9264 (m-10) cc_final: 0.8686 (m-10) REVERT: o 55 GLU cc_start: 0.7722 (tm-30) cc_final: 0.7388 (tm-30) REVERT: o 68 LYS cc_start: 0.9365 (mttt) cc_final: 0.9008 (mttp) REVERT: o 76 LYS cc_start: 0.9077 (tttt) cc_final: 0.8662 (mmmm) REVERT: o 104 GLN cc_start: 0.9168 (tt0) cc_final: 0.8932 (tt0) REVERT: p 8 GLU cc_start: 0.9139 (mt-10) cc_final: 0.8936 (mt-10) REVERT: p 47 ILE cc_start: 0.9120 (OUTLIER) cc_final: 0.8858 (mt) REVERT: p 52 ARG cc_start: 0.8386 (ttm170) cc_final: 0.7807 (ttm110) REVERT: p 102 ARG cc_start: 0.8527 (mmm-85) cc_final: 0.8017 (mmm-85) REVERT: p 105 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8229 (tptt) REVERT: q 36 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.7240 (pm20) REVERT: q 77 LYS cc_start: 0.9090 (mtmt) cc_final: 0.8780 (mmtt) REVERT: r 60 LYS cc_start: 0.9365 (mtpt) cc_final: 0.9093 (ttmm) REVERT: r 66 HIS cc_start: 0.7819 (OUTLIER) cc_final: 0.6323 (t-90) REVERT: s 25 ARG cc_start: 0.8528 (ttm-80) cc_final: 0.8281 (ttm-80) REVERT: s 31 GLN cc_start: 0.8576 (mm110) cc_final: 0.8370 (mp-120) REVERT: s 52 GLU cc_start: 0.7178 (tm-30) cc_final: 0.6659 (tm-30) REVERT: t 4 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8214 (mp0) REVERT: t 12 ARG cc_start: 0.7773 (mmm160) cc_final: 0.7347 (mmm160) REVERT: t 56 GLU cc_start: 0.8929 (tp30) cc_final: 0.8414 (tp30) REVERT: u 8 ASP cc_start: 0.8710 (t0) cc_final: 0.8375 (t70) REVERT: u 9 GLU cc_start: 0.8167 (tp30) cc_final: 0.7839 (mm-30) REVERT: u 17 ASP cc_start: 0.8471 (m-30) cc_final: 0.8249 (m-30) REVERT: u 23 LYS cc_start: 0.8583 (ptpp) cc_final: 0.8313 (ptpp) REVERT: u 71 ILE cc_start: 0.8337 (pt) cc_final: 0.8072 (pt) REVERT: v 73 LYS cc_start: 0.8687 (mttt) cc_final: 0.7988 (mmtp) REVERT: v 85 LYS cc_start: 0.8131 (ptpt) cc_final: 0.7779 (ptpt) REVERT: w 13 GLU cc_start: 0.7840 (pp20) cc_final: 0.7226 (pp20) REVERT: w 74 LYS cc_start: 0.8327 (tttt) cc_final: 0.7891 (tttt) REVERT: x 53 LYS cc_start: 0.9186 (ttpt) cc_final: 0.8904 (ttpp) REVERT: x 67 LEU cc_start: 0.9309 (mp) cc_final: 0.8986 (tt) REVERT: y 25 GLN cc_start: 0.9256 (tp40) cc_final: 0.8931 (tp-100) REVERT: y 39 GLN cc_start: 0.9059 (mt0) cc_final: 0.8558 (mm110) REVERT: z 4 ILE cc_start: 0.7931 (tt) cc_final: 0.7408 (mm) REVERT: z 43 ILE cc_start: 0.8974 (mm) cc_final: 0.8736 (tp) REVERT: B 36 LYS cc_start: 0.8693 (mmtp) cc_final: 0.8351 (mmmt) REVERT: C 6 GLU cc_start: 0.8887 (pp20) cc_final: 0.8501 (pp20) REVERT: C 7 LYS cc_start: 0.8515 (ptpt) cc_final: 0.7886 (ptpt) REVERT: C 33 LEU cc_start: 0.7818 (mt) cc_final: 0.7339 (mp) REVERT: C 44 GLN cc_start: 0.8645 (mm110) cc_final: 0.8381 (mm110) REVERT: C 49 LYS cc_start: 0.8909 (mppt) cc_final: 0.8453 (mppt) REVERT: E 2 LYS cc_start: 0.8967 (mtmt) cc_final: 0.8570 (mtmm) REVERT: E 28 LEU cc_start: 0.9263 (tp) cc_final: 0.8742 (tt) REVERT: F 34 LYS cc_start: 0.8196 (tttt) cc_final: 0.6862 (mptt) REVERT: F 36 ARG cc_start: 0.8563 (tmm160) cc_final: 0.8298 (ptm-80) REVERT: G 25 LYS cc_start: 0.8909 (mttt) cc_final: 0.8616 (mptt) REVERT: G 92 ASN cc_start: 0.9192 (p0) cc_final: 0.8623 (p0) REVERT: G 93 HIS cc_start: 0.8590 (m170) cc_final: 0.8012 (m170) REVERT: G 144 GLU cc_start: 0.8465 (pt0) cc_final: 0.8113 (pt0) REVERT: G 185 ILE cc_start: 0.8556 (OUTLIER) cc_final: 0.8207 (mt) REVERT: H 79 LYS cc_start: 0.7029 (tppt) cc_final: 0.6775 (tppt) REVERT: H 84 GLU cc_start: 0.9413 (mm-30) cc_final: 0.8988 (mm-30) REVERT: H 171 ARG cc_start: 0.6655 (ttp-170) cc_final: 0.6431 (ttt-90) REVERT: H 178 ARG cc_start: 0.7880 (ptp-170) cc_final: 0.7593 (ttp80) REVERT: I 9 LYS cc_start: 0.7598 (mttt) cc_final: 0.5920 (mmtm) REVERT: I 59 LYS cc_start: 0.8725 (ttmt) cc_final: 0.8147 (tppt) REVERT: I 63 ILE cc_start: 0.8700 (mt) cc_final: 0.8291 (mt) REVERT: I 70 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7790 (tp40) REVERT: I 71 PHE cc_start: 0.9392 (t80) cc_final: 0.9180 (t80) REVERT: I 72 ARG cc_start: 0.9093 (ttp80) cc_final: 0.8697 (ttp80) REVERT: I 74 TYR cc_start: 0.8350 (m-10) cc_final: 0.7671 (m-80) REVERT: I 77 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8924 (tm-30) REVERT: I 92 LEU cc_start: 0.8277 (tp) cc_final: 0.7709 (tp) REVERT: I 205 LYS cc_start: 0.7217 (ptmt) cc_final: 0.6713 (ptmt) REVERT: J 19 ARG cc_start: 0.8175 (ptm160) cc_final: 0.7486 (ptm-80) REVERT: J 33 THR cc_start: 0.8521 (OUTLIER) cc_final: 0.8159 (t) REVERT: J 40 ASP cc_start: 0.7383 (p0) cc_final: 0.7060 (p0) REVERT: J 49 TYR cc_start: 0.6642 (t80) cc_final: 0.6203 (t80) REVERT: J 63 MET cc_start: 0.8103 (tmm) cc_final: 0.7789 (tmm) REVERT: J 70 MET cc_start: 0.6835 (tpt) cc_final: 0.6552 (mmm) REVERT: J 96 GLN cc_start: 0.7973 (tm130) cc_final: 0.7326 (tm-30) REVERT: J 123 LEU cc_start: 0.8460 (pp) cc_final: 0.8224 (pp) REVERT: J 150 GLU cc_start: 0.8719 (tt0) cc_final: 0.8459 (tm-30) REVERT: J 155 LYS cc_start: 0.8805 (pttt) cc_final: 0.8271 (pttt) REVERT: K 1 MET cc_start: 0.9062 (mtt) cc_final: 0.8355 (ttm) REVERT: K 13 ASP cc_start: 0.8865 (OUTLIER) cc_final: 0.8456 (p0) REVERT: K 17 GLN cc_start: 0.9009 (mt0) cc_final: 0.8501 (tm-30) REVERT: K 25 TYR cc_start: 0.7958 (m-80) cc_final: 0.7336 (m-80) REVERT: K 44 ARG cc_start: 0.8306 (ttm-80) cc_final: 0.7779 (ttm-80) REVERT: K 47 LEU cc_start: 0.8346 (mt) cc_final: 0.7974 (mt) REVERT: K 56 LYS cc_start: 0.8696 (mttt) cc_final: 0.8209 (tppp) REVERT: K 80 PHE cc_start: 0.7751 (m-80) cc_final: 0.7510 (m-80) REVERT: L 19 SER cc_start: 0.8246 (t) cc_final: 0.7894 (t) REVERT: L 22 LEU cc_start: 0.8854 (mm) cc_final: 0.8515 (mm) REVERT: L 30 MET cc_start: 0.9094 (tmm) cc_final: 0.8693 (tmm) REVERT: L 67 ASN cc_start: 0.8579 (m-40) cc_final: 0.7819 (t0) REVERT: L 75 LYS cc_start: 0.7364 (ptmm) cc_final: 0.6903 (tptp) REVERT: L 100 MET cc_start: 0.8807 (ptp) cc_final: 0.8553 (ptp) REVERT: L 105 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8833 (tm-30) REVERT: L 143 MET cc_start: 0.8381 (mmm) cc_final: 0.7980 (mmm) REVERT: M 12 ARG cc_start: 0.8912 (mtm-85) cc_final: 0.8567 (ttm-80) REVERT: M 48 PHE cc_start: 0.8275 (p90) cc_final: 0.8050 (p90) REVERT: M 79 ARG cc_start: 0.8404 (ptt90) cc_final: 0.8144 (ptm-80) REVERT: M 113 ARG cc_start: 0.8890 (ttp80) cc_final: 0.8561 (ttm110) REVERT: N 12 LYS cc_start: 0.8109 (mtmt) cc_final: 0.7612 (mtmt) REVERT: N 37 TYR cc_start: 0.8668 (t80) cc_final: 0.8443 (t80) REVERT: N 45 MET cc_start: 0.7859 (ppp) cc_final: 0.7224 (mmm) REVERT: N 79 ARG cc_start: 0.9111 (ttp80) cc_final: 0.8694 (ttt-90) REVERT: N 96 GLU cc_start: 0.9363 (pp20) cc_final: 0.8869 (tp30) REVERT: O 56 HIS cc_start: 0.6078 (t-90) cc_final: 0.5674 (t-90) REVERT: P 63 GLN cc_start: 0.9138 (tt0) cc_final: 0.8791 (mt0) REVERT: P 67 GLU cc_start: 0.8965 (pp20) cc_final: 0.8533 (pp20) REVERT: P 75 GLU cc_start: 0.9054 (mp0) cc_final: 0.8647 (mp0) REVERT: P 109 ILE cc_start: 0.9052 (mt) cc_final: 0.8846 (mm) REVERT: Q 28 GLN cc_start: 0.8854 (mp10) cc_final: 0.7777 (mp10) REVERT: Q 56 LEU cc_start: 0.8063 (OUTLIER) cc_final: 0.7472 (mm) REVERT: Q 71 HIS cc_start: 0.8133 (p90) cc_final: 0.7675 (p90) REVERT: Q 87 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.7728 (tptm) REVERT: Q 110 LYS cc_start: 0.8609 (mmtm) cc_final: 0.8370 (mmtm) REVERT: Q 119 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8438 (mmmt) REVERT: S 12 ARG cc_start: 0.7167 (mtp85) cc_final: 0.6901 (mtp85) REVERT: S 41 TRP cc_start: 0.6448 (OUTLIER) cc_final: 0.6016 (t60) REVERT: S 60 ARG cc_start: 0.5145 (tpt170) cc_final: 0.4628 (mmm160) REVERT: S 68 ARG cc_start: 0.7025 (mtm180) cc_final: 0.6670 (mtm180) REVERT: S 88 MET cc_start: 0.2424 (mtt) cc_final: 0.2139 (mtt) REVERT: T 44 GLU cc_start: 0.8264 (mp0) cc_final: 0.8064 (mp0) REVERT: U 5 ARG cc_start: 0.7347 (ptt180) cc_final: 0.7044 (ptt180) REVERT: U 17 TYR cc_start: 0.8047 (m-80) cc_final: 0.7534 (m-80) REVERT: U 23 ASP cc_start: 0.8595 (t0) cc_final: 0.8177 (t70) REVERT: U 56 ARG cc_start: 0.9059 (mmm160) cc_final: 0.8724 (mmm-85) REVERT: V 16 MET cc_start: 0.5628 (mpp) cc_final: 0.5416 (mpp) REVERT: V 19 SER cc_start: 0.8845 (t) cc_final: 0.8427 (m) REVERT: V 48 GLU cc_start: 0.8230 (tp30) cc_final: 0.7941 (tt0) REVERT: V 64 ARG cc_start: 0.8482 (ttp-170) cc_final: 0.8195 (ptm160) REVERT: V 66 LEU cc_start: 0.8752 (OUTLIER) cc_final: 0.8498 (mm) REVERT: V 68 LYS cc_start: 0.9041 (tttp) cc_final: 0.8737 (tttt) REVERT: V 76 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7735 (tmm-80) REVERT: W 30 ASN cc_start: 0.8700 (t0) cc_final: 0.8185 (t0) REVERT: W 42 ARG cc_start: 0.8671 (ptm160) cc_final: 0.8371 (tmm-80) REVERT: X 13 HIS cc_start: 0.8755 (p90) cc_final: 0.7667 (p90) REVERT: X 17 LYS cc_start: 0.9301 (ttmt) cc_final: 0.8941 (ptpt) REVERT: X 33 TRP cc_start: 0.8232 (m-90) cc_final: 0.7555 (m100) REVERT: Y 9 ARG cc_start: 0.8414 (mmt180) cc_final: 0.8037 (mmt90) REVERT: Y 28 ARG cc_start: 0.8986 (mtt180) cc_final: 0.8760 (mtm-85) REVERT: Y 54 GLN cc_start: 0.9108 (tm-30) cc_final: 0.8386 (tm-30) REVERT: Y 55 PRO cc_start: 0.9129 (Cg_endo) cc_final: 0.8325 (Cg_exo) REVERT: Y 79 THR cc_start: 0.9023 (m) cc_final: 0.8704 (p) REVERT: Z 65 ARG cc_start: 0.6079 (mpp-170) cc_final: 0.5821 (mpp-170) REVERT: Z 66 ARG cc_start: 0.8449 (mmt180) cc_final: 0.8095 (mmt-90) REVERT: 8 113 MET cc_start: 0.8953 (ppp) cc_final: 0.8722 (ppp) REVERT: 8 262 PHE cc_start: 0.7539 (m-80) cc_final: 0.7275 (m-80) outliers start: 387 outliers final: 250 residues processed: 1925 average time/residue: 1.4149 time to fit residues: 4670.7642 Evaluate side-chains 1930 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1665 time to evaluate : 6.385 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 55 ASP Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 121 THR Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 46 GLU Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 13 LYS Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 55 MET Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 983 optimal weight: 8.9990 chunk 748 optimal weight: 10.0000 chunk 516 optimal weight: 9.9990 chunk 110 optimal weight: 10.0000 chunk 474 optimal weight: 3.9990 chunk 668 optimal weight: 10.0000 chunk 998 optimal weight: 10.0000 chunk 1057 optimal weight: 0.9980 chunk 521 optimal weight: 8.9990 chunk 946 optimal weight: 50.0000 chunk 284 optimal weight: 7.9990 overall best weight: 6.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 2 GLN j 58 ASN ** j 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 72 ASN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 184 ASN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 52 ASN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 36 GLN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS W 18 GLN Y 74 HIS Y 77 ASN ** Y 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 330 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8274 moved from start: 0.3671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 166186 Z= 0.310 Angle : 0.682 11.912 248224 Z= 0.349 Chirality : 0.039 0.351 31697 Planarity : 0.005 0.054 13602 Dihedral : 23.282 178.226 82200 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 20.03 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.97 % Favored : 89.84 % Rotamer: Outliers : 7.47 % Allowed : 22.46 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.74 (0.10), residues: 6290 helix: -0.83 (0.12), residues: 1898 sheet: -1.99 (0.15), residues: 1087 loop : -2.39 (0.10), residues: 3305 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP S 41 HIS 0.010 0.001 HIS I 119 PHE 0.049 0.002 PHE D 18 TYR 0.018 0.002 TYR 8 70 ARG 0.010 0.001 ARG X 31 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2157 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1767 time to evaluate : 6.406 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: b 23 LEU cc_start: 0.8793 (mt) cc_final: 0.7870 (pt) REVERT: b 57 HIS cc_start: 0.8981 (t-90) cc_final: 0.8700 (t70) REVERT: b 67 LYS cc_start: 0.8445 (tttt) cc_final: 0.7941 (tppt) REVERT: b 90 ILE cc_start: 0.9035 (pp) cc_final: 0.8809 (pp) REVERT: b 99 GLU cc_start: 0.8150 (tp30) cc_final: 0.7882 (tp30) REVERT: b 131 MET cc_start: 0.8536 (mtm) cc_final: 0.8201 (mtm) REVERT: b 152 GLN cc_start: 0.8382 (mm-40) cc_final: 0.7932 (mm-40) REVERT: b 224 MET cc_start: 0.8799 (mtt) cc_final: 0.8453 (mmm) REVERT: c 1 MET cc_start: 0.7266 (ptp) cc_final: 0.6478 (ptp) REVERT: c 35 THR cc_start: 0.8693 (p) cc_final: 0.8399 (t) REVERT: c 49 GLN cc_start: 0.8278 (tt0) cc_final: 0.7521 (tt0) REVERT: c 86 GLU cc_start: 0.7360 (pm20) cc_final: 0.6918 (pm20) REVERT: c 184 ARG cc_start: 0.8146 (mtt180) cc_final: 0.7534 (mtp85) REVERT: d 7 ASP cc_start: 0.4570 (OUTLIER) cc_final: 0.3976 (p0) REVERT: d 29 HIS cc_start: 0.8593 (t-90) cc_final: 0.8297 (t-170) REVERT: d 30 GLN cc_start: 0.8379 (tp40) cc_final: 0.8089 (tt0) REVERT: d 46 GLN cc_start: 0.8275 (mp10) cc_final: 0.7954 (mp10) REVERT: d 69 ARG cc_start: 0.8935 (ptp-170) cc_final: 0.8582 (mtm-85) REVERT: d 116 ASP cc_start: 0.9269 (t0) cc_final: 0.8939 (t70) REVERT: d 154 ASP cc_start: 0.7821 (p0) cc_final: 0.7013 (p0) REVERT: d 163 ASN cc_start: 0.7589 (t0) cc_final: 0.6836 (t0) REVERT: d 171 ASP cc_start: 0.8545 (OUTLIER) cc_final: 0.8256 (m-30) REVERT: e 7 TYR cc_start: 0.8592 (t80) cc_final: 0.8221 (t80) REVERT: e 37 MET cc_start: 0.8616 (ttm) cc_final: 0.8045 (ptm) REVERT: e 56 LEU cc_start: 0.8950 (mt) cc_final: 0.7294 (mt) REVERT: e 62 GLN cc_start: 0.8154 (pt0) cc_final: 0.7572 (pm20) REVERT: e 63 LYS cc_start: 0.8673 (tttt) cc_final: 0.8109 (tttm) REVERT: e 90 LEU cc_start: 0.8895 (tp) cc_final: 0.8276 (tp) REVERT: e 129 MET cc_start: 0.7778 (tmm) cc_final: 0.7368 (tmm) REVERT: f 15 ASP cc_start: 0.8610 (m-30) cc_final: 0.8314 (m-30) REVERT: f 36 LEU cc_start: 0.8654 (tp) cc_final: 0.8013 (tp) REVERT: f 94 ARG cc_start: 0.8912 (mtp-110) cc_final: 0.8678 (mmm-85) REVERT: f 103 ASN cc_start: 0.8070 (t0) cc_final: 0.7498 (t0) REVERT: f 146 ASP cc_start: 0.8289 (t70) cc_final: 0.8083 (t70) REVERT: g 11 ASN cc_start: 0.8335 (t160) cc_final: 0.7972 (t0) REVERT: g 12 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8681 (pp) REVERT: g 18 GLN cc_start: 0.8697 (mm-40) cc_final: 0.8426 (mm-40) REVERT: g 20 ASN cc_start: 0.9157 (p0) cc_final: 0.8843 (p0) REVERT: g 46 PHE cc_start: 0.9408 (m-10) cc_final: 0.9169 (m-80) REVERT: g 98 ASP cc_start: 0.9052 (OUTLIER) cc_final: 0.8766 (p0) REVERT: h 1 MET cc_start: 0.4820 (ptp) cc_final: 0.3928 (ptp) REVERT: h 17 GLU cc_start: 0.8695 (mp0) cc_final: 0.8256 (tm-30) REVERT: h 86 MET cc_start: 0.8395 (mmm) cc_final: 0.8138 (tpp) REVERT: i 58 ILE cc_start: 0.6361 (OUTLIER) cc_final: 0.6159 (mm) REVERT: i 93 ASN cc_start: 0.8047 (m-40) cc_final: 0.7718 (m110) REVERT: i 133 ARG cc_start: 0.9412 (ttm110) cc_final: 0.8580 (tmm160) REVERT: j 91 GLU cc_start: 0.8129 (tp30) cc_final: 0.7842 (tp30) REVERT: j 131 ASN cc_start: 0.8129 (p0) cc_final: 0.7583 (p0) REVERT: k 59 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8215 (mtmm) REVERT: k 88 ASN cc_start: 0.8874 (t0) cc_final: 0.8466 (t0) REVERT: l 69 ARG cc_start: 0.8231 (mmm-85) cc_final: 0.7841 (mmm-85) REVERT: l 104 GLN cc_start: 0.9306 (mm110) cc_final: 0.8819 (mm-40) REVERT: l 106 GLU cc_start: 0.7967 (mm-30) cc_final: 0.7620 (mp0) REVERT: m 9 PHE cc_start: 0.7979 (m-80) cc_final: 0.7690 (m-10) REVERT: m 53 MET cc_start: 0.8468 (mmm) cc_final: 0.8195 (mmm) REVERT: m 105 MET cc_start: 0.7147 (ppp) cc_final: 0.6718 (ppp) REVERT: m 111 GLU cc_start: 0.8397 (tp30) cc_final: 0.7950 (tp30) REVERT: m 127 LYS cc_start: 0.8913 (ttmm) cc_final: 0.8633 (ttmm) REVERT: n 13 ASN cc_start: 0.9317 (p0) cc_final: 0.9113 (p0) REVERT: n 54 LEU cc_start: 0.9413 (tp) cc_final: 0.9155 (tt) REVERT: n 74 GLU cc_start: 0.7306 (pt0) cc_final: 0.6946 (pt0) REVERT: n 78 LYS cc_start: 0.8840 (tttt) cc_final: 0.8567 (tttt) REVERT: n 82 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7603 (tm-30) REVERT: n 107 ASN cc_start: 0.8777 (t0) cc_final: 0.8501 (t0) REVERT: o 3 LYS cc_start: 0.8017 (OUTLIER) cc_final: 0.7751 (mtpt) REVERT: o 36 TYR cc_start: 0.9255 (m-10) cc_final: 0.8673 (m-10) REVERT: o 55 GLU cc_start: 0.7688 (tm-30) cc_final: 0.7411 (tm-30) REVERT: o 68 LYS cc_start: 0.9314 (mttt) cc_final: 0.8957 (mttp) REVERT: o 76 LYS cc_start: 0.9149 (tttt) cc_final: 0.8736 (mmmm) REVERT: o 88 LYS cc_start: 0.8914 (tmtt) cc_final: 0.8119 (tmtt) REVERT: o 104 GLN cc_start: 0.9175 (tt0) cc_final: 0.8916 (tt0) REVERT: o 116 GLN cc_start: 0.8299 (mp10) cc_final: 0.7185 (pm20) REVERT: p 47 ILE cc_start: 0.9026 (OUTLIER) cc_final: 0.8583 (mt) REVERT: p 81 ASP cc_start: 0.8733 (OUTLIER) cc_final: 0.8346 (t70) REVERT: p 102 ARG cc_start: 0.8423 (mmm-85) cc_final: 0.8104 (mmm-85) REVERT: p 105 LYS cc_start: 0.8392 (mmtt) cc_final: 0.8088 (tptt) REVERT: q 36 GLN cc_start: 0.7589 (OUTLIER) cc_final: 0.7210 (pm20) REVERT: q 60 TRP cc_start: 0.8536 (m-10) cc_final: 0.8269 (m-10) REVERT: q 77 LYS cc_start: 0.9078 (mtmt) cc_final: 0.8742 (mmtt) REVERT: s 25 ARG cc_start: 0.8473 (ttm-80) cc_final: 0.8123 (ttm-80) REVERT: s 31 GLN cc_start: 0.8504 (mm110) cc_final: 0.8280 (mp-120) REVERT: s 36 LEU cc_start: 0.9013 (mp) cc_final: 0.8752 (mp) REVERT: s 52 GLU cc_start: 0.7018 (tm-30) cc_final: 0.6467 (tm-30) REVERT: t 4 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8255 (mp0) REVERT: t 6 ARG cc_start: 0.8038 (mpt-90) cc_final: 0.7682 (mpt-90) REVERT: t 12 ARG cc_start: 0.7805 (mmm160) cc_final: 0.7355 (mmm160) REVERT: t 56 GLU cc_start: 0.8932 (tp30) cc_final: 0.8561 (tp30) REVERT: u 4 ILE cc_start: 0.8251 (OUTLIER) cc_final: 0.7933 (tp) REVERT: u 8 ASP cc_start: 0.8715 (t0) cc_final: 0.8460 (t70) REVERT: u 9 GLU cc_start: 0.8355 (tp30) cc_final: 0.8103 (mm-30) REVERT: u 13 LEU cc_start: 0.9174 (mm) cc_final: 0.8799 (mm) REVERT: u 17 ASP cc_start: 0.8395 (m-30) cc_final: 0.8189 (m-30) REVERT: u 23 LYS cc_start: 0.8601 (ptpp) cc_final: 0.8337 (ptpp) REVERT: u 71 ILE cc_start: 0.8581 (pt) cc_final: 0.8334 (pt) REVERT: v 73 LYS cc_start: 0.8691 (mttt) cc_final: 0.8092 (mmmm) REVERT: v 85 LYS cc_start: 0.8004 (ptpt) cc_final: 0.7768 (ptpt) REVERT: w 13 GLU cc_start: 0.7684 (pp20) cc_final: 0.7189 (pp20) REVERT: w 64 LYS cc_start: 0.9007 (tppt) cc_final: 0.8196 (tttm) REVERT: w 74 LYS cc_start: 0.8262 (tttt) cc_final: 0.7866 (tttt) REVERT: x 9 LYS cc_start: 0.8341 (mttt) cc_final: 0.7681 (mttt) REVERT: x 55 MET cc_start: 0.8176 (OUTLIER) cc_final: 0.7973 (ppp) REVERT: x 67 LEU cc_start: 0.9263 (mp) cc_final: 0.8887 (tt) REVERT: y 15 ASN cc_start: 0.8650 (t0) cc_final: 0.8410 (t0) REVERT: y 25 GLN cc_start: 0.9193 (tp40) cc_final: 0.8837 (tp-100) REVERT: y 28 LEU cc_start: 0.9564 (OUTLIER) cc_final: 0.9310 (pp) REVERT: y 60 LYS cc_start: 0.9182 (ptmt) cc_final: 0.8849 (ptmt) REVERT: z 4 ILE cc_start: 0.7543 (tt) cc_final: 0.7327 (tt) REVERT: z 43 ILE cc_start: 0.9049 (mm) cc_final: 0.8837 (tp) REVERT: B 36 LYS cc_start: 0.8654 (mmtp) cc_final: 0.8328 (mmmt) REVERT: C 6 GLU cc_start: 0.8918 (pp20) cc_final: 0.8489 (pp20) REVERT: C 33 LEU cc_start: 0.7887 (mt) cc_final: 0.7368 (mp) REVERT: C 36 LYS cc_start: 0.7972 (ttpt) cc_final: 0.7487 (ttpt) REVERT: C 43 ARG cc_start: 0.6191 (tpt-90) cc_final: 0.5143 (mtt180) REVERT: D 37 LYS cc_start: 0.8171 (OUTLIER) cc_final: 0.7649 (tptp) REVERT: E 2 LYS cc_start: 0.8932 (mtmt) cc_final: 0.8513 (mtmm) REVERT: E 28 LEU cc_start: 0.9238 (tp) cc_final: 0.8719 (tt) REVERT: E 31 ILE cc_start: 0.9005 (OUTLIER) cc_final: 0.8799 (tp) REVERT: F 34 LYS cc_start: 0.8045 (tttt) cc_final: 0.6687 (mptt) REVERT: G 25 LYS cc_start: 0.8835 (mttt) cc_final: 0.8531 (mptt) REVERT: G 49 PHE cc_start: 0.9064 (OUTLIER) cc_final: 0.8699 (t80) REVERT: G 92 ASN cc_start: 0.9130 (p0) cc_final: 0.8455 (p0) REVERT: G 93 HIS cc_start: 0.8404 (m170) cc_final: 0.7789 (m170) REVERT: G 144 GLU cc_start: 0.8539 (pt0) cc_final: 0.8247 (pt0) REVERT: G 197 PHE cc_start: 0.7051 (m-80) cc_final: 0.6289 (m-80) REVERT: H 79 LYS cc_start: 0.7179 (tppt) cc_final: 0.6824 (tppt) REVERT: H 84 GLU cc_start: 0.9456 (mm-30) cc_final: 0.9048 (mm-30) REVERT: H 189 HIS cc_start: 0.8184 (m90) cc_final: 0.7923 (m90) REVERT: I 9 LYS cc_start: 0.7417 (mttt) cc_final: 0.5716 (mmtm) REVERT: I 59 LYS cc_start: 0.8704 (ttmt) cc_final: 0.8370 (tppt) REVERT: I 69 ARG cc_start: 0.9244 (mtp85) cc_final: 0.8779 (tpt-90) REVERT: I 71 PHE cc_start: 0.9343 (t80) cc_final: 0.9076 (t80) REVERT: I 72 ARG cc_start: 0.9094 (ttp80) cc_final: 0.8663 (ttp80) REVERT: I 74 TYR cc_start: 0.8378 (m-10) cc_final: 0.7977 (m-80) REVERT: I 77 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8915 (tm-30) REVERT: I 92 LEU cc_start: 0.8324 (tp) cc_final: 0.7621 (tp) REVERT: I 205 LYS cc_start: 0.7245 (ptmt) cc_final: 0.6814 (ptmt) REVERT: J 19 ARG cc_start: 0.8272 (ptm160) cc_final: 0.7648 (ptm-80) REVERT: J 33 THR cc_start: 0.8655 (OUTLIER) cc_final: 0.8342 (t) REVERT: J 49 TYR cc_start: 0.6284 (t80) cc_final: 0.6056 (t80) REVERT: J 63 MET cc_start: 0.8069 (tmm) cc_final: 0.7583 (tmm) REVERT: J 68 ARG cc_start: 0.8538 (mtp85) cc_final: 0.8030 (mtm110) REVERT: J 76 ASN cc_start: 0.8864 (t0) cc_final: 0.8496 (p0) REVERT: J 81 GLN cc_start: 0.8542 (mm110) cc_final: 0.7957 (mm-40) REVERT: J 121 ASN cc_start: 0.8906 (m-40) cc_final: 0.8529 (m110) REVERT: J 131 ASN cc_start: 0.8532 (m-40) cc_final: 0.8330 (m110) REVERT: J 150 GLU cc_start: 0.8708 (tt0) cc_final: 0.8430 (tm-30) REVERT: K 1 MET cc_start: 0.9037 (mtt) cc_final: 0.8425 (ttm) REVERT: K 21 MET cc_start: 0.8698 (ptp) cc_final: 0.7706 (ptp) REVERT: K 47 LEU cc_start: 0.8384 (mt) cc_final: 0.8120 (mt) REVERT: K 80 PHE cc_start: 0.7667 (m-80) cc_final: 0.7269 (m-80) REVERT: L 19 SER cc_start: 0.8441 (t) cc_final: 0.8062 (t) REVERT: L 22 LEU cc_start: 0.8911 (mm) cc_final: 0.8545 (mm) REVERT: L 30 MET cc_start: 0.9045 (tmm) cc_final: 0.8655 (tmm) REVERT: L 67 ASN cc_start: 0.8453 (m-40) cc_final: 0.7750 (t0) REVERT: L 75 LYS cc_start: 0.7189 (ptmm) cc_final: 0.6808 (tptp) REVERT: L 100 MET cc_start: 0.8846 (ptp) cc_final: 0.8623 (ptp) REVERT: L 105 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8889 (tm-30) REVERT: L 115 MET cc_start: 0.8851 (mmm) cc_final: 0.8523 (mmt) REVERT: L 143 MET cc_start: 0.8419 (mmm) cc_final: 0.8127 (mmm) REVERT: M 48 PHE cc_start: 0.8276 (p90) cc_final: 0.8038 (p90) REVERT: M 79 ARG cc_start: 0.8325 (ptt90) cc_final: 0.8115 (ptm-80) REVERT: M 113 ARG cc_start: 0.8875 (ttp80) cc_final: 0.8632 (ttm110) REVERT: N 31 GLN cc_start: 0.8689 (mp10) cc_final: 0.8280 (mp10) REVERT: N 79 ARG cc_start: 0.9087 (ttp80) cc_final: 0.8693 (ttt-90) REVERT: N 96 GLU cc_start: 0.9256 (pp20) cc_final: 0.8874 (tp30) REVERT: O 11 LYS cc_start: 0.6800 (mttt) cc_final: 0.6589 (mmtm) REVERT: O 56 HIS cc_start: 0.6134 (t-90) cc_final: 0.5664 (t-90) REVERT: P 60 PHE cc_start: 0.8902 (t80) cc_final: 0.8012 (t80) REVERT: P 63 GLN cc_start: 0.9097 (tt0) cc_final: 0.8783 (mt0) REVERT: P 75 GLU cc_start: 0.9002 (mp0) cc_final: 0.8587 (mp0) REVERT: P 109 ILE cc_start: 0.8954 (mt) cc_final: 0.8480 (mm) REVERT: Q 28 GLN cc_start: 0.8896 (mp10) cc_final: 0.7926 (mp10) REVERT: Q 56 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7462 (mm) REVERT: Q 71 HIS cc_start: 0.7927 (p90) cc_final: 0.7479 (p90) REVERT: Q 87 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7460 (tptm) REVERT: Q 113 ARG cc_start: 0.8353 (ptt-90) cc_final: 0.7999 (ptt-90) REVERT: Q 119 LYS cc_start: 0.8768 (mmmt) cc_final: 0.8492 (mmmt) REVERT: S 12 ARG cc_start: 0.6912 (mtp85) cc_final: 0.6555 (mtp85) REVERT: S 41 TRP cc_start: 0.6463 (OUTLIER) cc_final: 0.5857 (t60) REVERT: S 60 ARG cc_start: 0.5081 (tpt170) cc_final: 0.4617 (mmm160) REVERT: S 88 MET cc_start: 0.3023 (mtt) cc_final: 0.2756 (mtt) REVERT: T 2 LEU cc_start: 0.7764 (mt) cc_final: 0.7436 (mp) REVERT: U 5 ARG cc_start: 0.7274 (ptt180) cc_final: 0.6955 (ptt180) REVERT: U 17 TYR cc_start: 0.8021 (m-80) cc_final: 0.7588 (m-80) REVERT: U 23 ASP cc_start: 0.8507 (t0) cc_final: 0.8129 (t70) REVERT: U 56 ARG cc_start: 0.8996 (mmm160) cc_final: 0.8589 (mmm-85) REVERT: V 19 SER cc_start: 0.8877 (t) cc_final: 0.8544 (m) REVERT: V 64 ARG cc_start: 0.8495 (ttp-170) cc_final: 0.8273 (ptm160) REVERT: V 68 LYS cc_start: 0.9055 (tttp) cc_final: 0.8816 (tttt) REVERT: W 30 ASN cc_start: 0.8753 (t0) cc_final: 0.8041 (t0) REVERT: W 42 ARG cc_start: 0.8714 (ptm160) cc_final: 0.8404 (tmm-80) REVERT: W 47 ARG cc_start: 0.7593 (mpp-170) cc_final: 0.7393 (mpp-170) REVERT: W 59 LYS cc_start: 0.9143 (mtmm) cc_final: 0.8730 (mtmm) REVERT: W 69 TYR cc_start: 0.8591 (m-80) cc_final: 0.8387 (m-10) REVERT: X 13 HIS cc_start: 0.8730 (p90) cc_final: 0.8308 (p90) REVERT: X 31 ARG cc_start: 0.8518 (ttm-80) cc_final: 0.8138 (ttm-80) REVERT: X 54 ARG cc_start: 0.8631 (ptt-90) cc_final: 0.8403 (ptt90) REVERT: Y 9 ARG cc_start: 0.8413 (mmt180) cc_final: 0.8048 (mmt90) REVERT: Y 32 LYS cc_start: 0.8938 (mmtp) cc_final: 0.8647 (mttt) REVERT: Y 54 GLN cc_start: 0.9041 (tm-30) cc_final: 0.8367 (tm-30) REVERT: Y 55 PRO cc_start: 0.9050 (Cg_endo) cc_final: 0.8325 (Cg_exo) REVERT: Y 79 THR cc_start: 0.9012 (m) cc_final: 0.8698 (p) REVERT: Z 18 PHE cc_start: 0.8419 (p90) cc_final: 0.8036 (p90) REVERT: Z 33 ARG cc_start: 0.8722 (ptt90) cc_final: 0.8085 (ppt90) REVERT: Z 61 ARG cc_start: 0.7860 (pmt-80) cc_final: 0.7347 (pmt-80) REVERT: Z 65 ARG cc_start: 0.6153 (mpp-170) cc_final: 0.5711 (mpp-170) REVERT: 8 113 MET cc_start: 0.8484 (ppp) cc_final: 0.8094 (ppp) outliers start: 390 outliers final: 272 residues processed: 1947 average time/residue: 1.3765 time to fit residues: 4576.2795 Evaluate side-chains 1977 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1685 time to evaluate : 5.733 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 121 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain n residue 14 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 55 MET Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 54 SER Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 880 optimal weight: 10.0000 chunk 600 optimal weight: 40.0000 chunk 15 optimal weight: 1.9990 chunk 787 optimal weight: 20.0000 chunk 436 optimal weight: 9.9990 chunk 902 optimal weight: 10.0000 chunk 730 optimal weight: 10.0000 chunk 1 optimal weight: 3.9990 chunk 539 optimal weight: 10.0000 chunk 949 optimal weight: 50.0000 chunk 266 optimal weight: 9.9990 overall best weight: 7.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN ** j 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS l 38 GLN ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 31 GLN y 36 GLN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 131 ASN K 11 HIS ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 0.4011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.092 166186 Z= 0.358 Angle : 0.726 11.914 248224 Z= 0.369 Chirality : 0.040 0.329 31697 Planarity : 0.005 0.069 13602 Dihedral : 23.408 179.748 82200 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 23.08 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.40 % Favored : 88.41 % Rotamer: Outliers : 8.53 % Allowed : 23.57 % Favored : 67.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.72 (0.10), residues: 6290 helix: -0.83 (0.12), residues: 1910 sheet: -1.92 (0.15), residues: 1120 loop : -2.39 (0.10), residues: 3260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP S 41 HIS 0.011 0.002 HIS I 197 PHE 0.053 0.002 PHE D 18 TYR 0.017 0.002 TYR 8 70 ARG 0.012 0.001 ARG n 71 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2158 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 445 poor density : 1713 time to evaluate : 6.571 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: b 13 ARG cc_start: 0.8889 (mmm160) cc_final: 0.8610 (mmm160) REVERT: b 23 LEU cc_start: 0.8715 (mt) cc_final: 0.7936 (pt) REVERT: b 57 HIS cc_start: 0.8996 (t-90) cc_final: 0.8710 (t70) REVERT: b 67 LYS cc_start: 0.8502 (tttt) cc_final: 0.7981 (tppt) REVERT: b 90 ILE cc_start: 0.8973 (pp) cc_final: 0.8742 (pp) REVERT: b 99 GLU cc_start: 0.8246 (tp30) cc_final: 0.7870 (tp30) REVERT: b 123 ILE cc_start: 0.9055 (mm) cc_final: 0.8726 (tp) REVERT: b 132 ARG cc_start: 0.8026 (ttp-110) cc_final: 0.7698 (ttp-110) REVERT: b 152 GLN cc_start: 0.8424 (mm-40) cc_final: 0.8023 (mm-40) REVERT: b 257 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7128 (tpt90) REVERT: c 1 MET cc_start: 0.7271 (ptp) cc_final: 0.6472 (ptp) REVERT: c 35 THR cc_start: 0.8901 (p) cc_final: 0.8402 (t) REVERT: c 36 GLN cc_start: 0.8704 (tt0) cc_final: 0.8026 (pt0) REVERT: c 173 GLN cc_start: 0.7785 (mt0) cc_final: 0.7583 (mm-40) REVERT: c 184 ARG cc_start: 0.8261 (mtt180) cc_final: 0.7770 (mtp85) REVERT: d 29 HIS cc_start: 0.8590 (t-90) cc_final: 0.8291 (t-170) REVERT: d 30 GLN cc_start: 0.8478 (tp40) cc_final: 0.8215 (tt0) REVERT: d 69 ARG cc_start: 0.8915 (ptp-170) cc_final: 0.8672 (mtm-85) REVERT: d 116 ASP cc_start: 0.9293 (t0) cc_final: 0.8980 (t70) REVERT: d 122 GLU cc_start: 0.7595 (OUTLIER) cc_final: 0.7219 (mp0) REVERT: d 154 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7115 (p0) REVERT: d 163 ASN cc_start: 0.7490 (t0) cc_final: 0.6712 (t0) REVERT: d 171 ASP cc_start: 0.8583 (OUTLIER) cc_final: 0.8272 (m-30) REVERT: e 7 TYR cc_start: 0.8689 (t80) cc_final: 0.8432 (t80) REVERT: e 62 GLN cc_start: 0.8176 (pt0) cc_final: 0.7607 (pm20) REVERT: e 63 LYS cc_start: 0.8653 (tttt) cc_final: 0.8061 (tttm) REVERT: e 90 LEU cc_start: 0.8797 (tp) cc_final: 0.8083 (tp) REVERT: e 113 PHE cc_start: 0.7635 (t80) cc_final: 0.7428 (t80) REVERT: e 126 ASN cc_start: 0.8597 (m-40) cc_final: 0.8358 (m-40) REVERT: e 128 SER cc_start: 0.9188 (m) cc_final: 0.8453 (t) REVERT: e 129 MET cc_start: 0.7926 (tmm) cc_final: 0.7539 (tmm) REVERT: f 15 ASP cc_start: 0.8534 (m-30) cc_final: 0.8232 (m-30) REVERT: f 36 LEU cc_start: 0.8631 (tp) cc_final: 0.7972 (tp) REVERT: f 87 GLN cc_start: 0.7666 (mm-40) cc_final: 0.7302 (mm-40) REVERT: f 94 ARG cc_start: 0.8920 (mtp-110) cc_final: 0.8690 (mmm-85) REVERT: f 103 ASN cc_start: 0.8022 (t0) cc_final: 0.7702 (t0) REVERT: f 110 HIS cc_start: 0.8633 (p-80) cc_final: 0.8282 (p-80) REVERT: f 115 GLN cc_start: 0.7795 (tp40) cc_final: 0.7406 (tm-30) REVERT: f 146 ASP cc_start: 0.8443 (t70) cc_final: 0.8039 (t70) REVERT: g 11 ASN cc_start: 0.8417 (t160) cc_final: 0.8043 (t0) REVERT: g 12 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8661 (pp) REVERT: g 18 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8432 (mm-40) REVERT: g 46 PHE cc_start: 0.9404 (m-10) cc_final: 0.9186 (m-80) REVERT: g 98 ASP cc_start: 0.8950 (OUTLIER) cc_final: 0.8614 (p0) REVERT: h 1 MET cc_start: 0.4939 (ptp) cc_final: 0.4041 (ptp) REVERT: h 17 GLU cc_start: 0.8661 (mp0) cc_final: 0.8285 (tm-30) REVERT: h 86 MET cc_start: 0.8385 (mmm) cc_final: 0.7968 (mmm) REVERT: i 58 ILE cc_start: 0.6378 (OUTLIER) cc_final: 0.6176 (mm) REVERT: i 93 ASN cc_start: 0.8280 (m-40) cc_final: 0.7829 (m110) REVERT: i 116 MET cc_start: 0.4908 (tpp) cc_final: 0.4308 (tmm) REVERT: i 133 ARG cc_start: 0.9445 (ttm110) cc_final: 0.8511 (ttp80) REVERT: j 4 PHE cc_start: 0.8073 (t80) cc_final: 0.7869 (t80) REVERT: j 91 GLU cc_start: 0.8111 (tp30) cc_final: 0.7846 (tp30) REVERT: j 131 ASN cc_start: 0.8172 (p0) cc_final: 0.7627 (p0) REVERT: k 59 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8011 (mtmm) REVERT: k 88 ASN cc_start: 0.8902 (t0) cc_final: 0.8508 (t0) REVERT: l 2 ARG cc_start: 0.7634 (tpp-160) cc_final: 0.7418 (tpm170) REVERT: l 19 LEU cc_start: 0.9042 (mm) cc_final: 0.8782 (mm) REVERT: l 104 GLN cc_start: 0.9335 (mm110) cc_final: 0.8860 (mm-40) REVERT: l 106 GLU cc_start: 0.8163 (mm-30) cc_final: 0.7943 (mp0) REVERT: m 53 MET cc_start: 0.8415 (mmm) cc_final: 0.8187 (mmm) REVERT: m 60 GLN cc_start: 0.8270 (OUTLIER) cc_final: 0.7733 (tm-30) REVERT: m 104 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7266 (mt-10) REVERT: m 105 MET cc_start: 0.7192 (ppp) cc_final: 0.6779 (ppp) REVERT: n 13 ASN cc_start: 0.9326 (p0) cc_final: 0.9105 (p0) REVERT: n 43 GLU cc_start: 0.8278 (mt-10) cc_final: 0.8040 (mt-10) REVERT: n 54 LEU cc_start: 0.9441 (tp) cc_final: 0.9188 (tt) REVERT: n 74 GLU cc_start: 0.7297 (pt0) cc_final: 0.6944 (pt0) REVERT: n 78 LYS cc_start: 0.8686 (tttt) cc_final: 0.8388 (tttt) REVERT: n 107 ASN cc_start: 0.8839 (t0) cc_final: 0.8611 (t0) REVERT: o 3 LYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7588 (mtpt) REVERT: o 36 TYR cc_start: 0.9211 (m-10) cc_final: 0.8624 (m-10) REVERT: o 46 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7133 (mt-10) REVERT: o 55 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7381 (tm-30) REVERT: o 68 LYS cc_start: 0.9303 (mttt) cc_final: 0.8949 (mttp) REVERT: o 76 LYS cc_start: 0.9204 (tttt) cc_final: 0.8685 (mmmm) REVERT: o 88 LYS cc_start: 0.8898 (tmtt) cc_final: 0.7826 (tmtt) REVERT: o 116 GLN cc_start: 0.8317 (mp10) cc_final: 0.7176 (pm20) REVERT: p 47 ILE cc_start: 0.9029 (OUTLIER) cc_final: 0.8675 (mt) REVERT: p 81 ASP cc_start: 0.8691 (OUTLIER) cc_final: 0.8293 (t70) REVERT: p 105 LYS cc_start: 0.8378 (mmtt) cc_final: 0.8078 (tptt) REVERT: q 36 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.7211 (pm20) REVERT: q 77 LYS cc_start: 0.9068 (mtmt) cc_final: 0.8759 (mmtt) REVERT: r 40 MET cc_start: 0.8245 (tpp) cc_final: 0.7759 (tpp) REVERT: s 8 ARG cc_start: 0.8554 (mmm-85) cc_final: 0.8230 (ttm110) REVERT: s 25 ARG cc_start: 0.8505 (ttm-80) cc_final: 0.8263 (ttm-80) REVERT: s 31 GLN cc_start: 0.8576 (mm110) cc_final: 0.8342 (mp-120) REVERT: s 36 LEU cc_start: 0.8873 (mp) cc_final: 0.8560 (mp) REVERT: s 52 GLU cc_start: 0.7129 (tm-30) cc_final: 0.6544 (tm-30) REVERT: t 4 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8313 (mp0) REVERT: t 42 GLU cc_start: 0.7884 (pt0) cc_final: 0.7652 (pt0) REVERT: t 56 GLU cc_start: 0.8962 (tp30) cc_final: 0.8583 (tp30) REVERT: u 8 ASP cc_start: 0.8763 (t0) cc_final: 0.8543 (t70) REVERT: u 9 GLU cc_start: 0.8327 (tp30) cc_final: 0.8048 (mm-30) REVERT: u 10 VAL cc_start: 0.8786 (OUTLIER) cc_final: 0.7919 (m) REVERT: u 17 ASP cc_start: 0.8402 (m-30) cc_final: 0.8117 (m-30) REVERT: u 20 LYS cc_start: 0.8649 (mttt) cc_final: 0.8318 (mtmm) REVERT: u 23 LYS cc_start: 0.8599 (ptpp) cc_final: 0.8305 (ptpp) REVERT: u 34 ILE cc_start: 0.9100 (mt) cc_final: 0.8526 (pt) REVERT: v 25 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8414 (mtpt) REVERT: v 73 LYS cc_start: 0.8826 (mttt) cc_final: 0.8270 (mmtp) REVERT: v 85 LYS cc_start: 0.7985 (ptpt) cc_final: 0.7726 (ptpt) REVERT: w 13 GLU cc_start: 0.7782 (pp20) cc_final: 0.7193 (pp20) REVERT: w 73 ARG cc_start: 0.7625 (mtt-85) cc_final: 0.7254 (mtt180) REVERT: w 74 LYS cc_start: 0.8356 (tttt) cc_final: 0.7885 (tttt) REVERT: x 53 LYS cc_start: 0.8821 (ttpt) cc_final: 0.8572 (ttpt) REVERT: x 67 LEU cc_start: 0.9273 (mp) cc_final: 0.8864 (tt) REVERT: y 1 MET cc_start: 0.8536 (ttp) cc_final: 0.7789 (ttp) REVERT: y 5 GLU cc_start: 0.8498 (mm-30) cc_final: 0.8218 (mm-30) REVERT: y 25 GLN cc_start: 0.9196 (tp40) cc_final: 0.8913 (tp-100) REVERT: y 28 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.9266 (pp) REVERT: y 30 MET cc_start: 0.8479 (tmm) cc_final: 0.8188 (tmm) REVERT: y 31 GLN cc_start: 0.8703 (mt0) cc_final: 0.8194 (mt0) REVERT: y 38 GLN cc_start: 0.7848 (tp40) cc_final: 0.7431 (tp-100) REVERT: B 45 ASP cc_start: 0.7456 (t0) cc_final: 0.7167 (t70) REVERT: C 6 GLU cc_start: 0.8928 (pp20) cc_final: 0.8523 (pp20) REVERT: C 33 LEU cc_start: 0.7970 (mt) cc_final: 0.7501 (mp) REVERT: C 36 LYS cc_start: 0.8142 (ttpt) cc_final: 0.7501 (ttpt) REVERT: C 43 ARG cc_start: 0.6212 (tpt-90) cc_final: 0.5261 (mtt180) REVERT: D 37 LYS cc_start: 0.8217 (OUTLIER) cc_final: 0.7923 (tptp) REVERT: E 2 LYS cc_start: 0.8912 (mtmt) cc_final: 0.8586 (mtmm) REVERT: E 28 LEU cc_start: 0.9246 (tp) cc_final: 0.8626 (tt) REVERT: F 34 LYS cc_start: 0.7707 (tttt) cc_final: 0.6612 (mptt) REVERT: G 25 LYS cc_start: 0.8843 (mttt) cc_final: 0.8549 (mptt) REVERT: G 49 PHE cc_start: 0.9064 (OUTLIER) cc_final: 0.8671 (t80) REVERT: G 92 ASN cc_start: 0.9164 (p0) cc_final: 0.8526 (p0) REVERT: G 93 HIS cc_start: 0.8449 (m170) cc_final: 0.7834 (m170) REVERT: G 107 ARG cc_start: 0.8263 (ptp-170) cc_final: 0.7865 (ptp-110) REVERT: G 144 GLU cc_start: 0.8440 (pt0) cc_final: 0.8024 (pt0) REVERT: G 197 PHE cc_start: 0.7773 (m-80) cc_final: 0.7132 (m-80) REVERT: G 207 ARG cc_start: 0.8966 (mtm110) cc_final: 0.8760 (mtm110) REVERT: H 84 GLU cc_start: 0.9454 (mm-30) cc_final: 0.9046 (mm-30) REVERT: H 178 ARG cc_start: 0.7855 (ptp-170) cc_final: 0.7361 (ttp80) REVERT: H 189 HIS cc_start: 0.7972 (m90) cc_final: 0.7629 (m90) REVERT: H 192 TYR cc_start: 0.8121 (OUTLIER) cc_final: 0.7551 (t80) REVERT: I 9 LYS cc_start: 0.7415 (mttt) cc_final: 0.5944 (mmtp) REVERT: I 59 LYS cc_start: 0.8689 (ttmt) cc_final: 0.8318 (tppt) REVERT: I 71 PHE cc_start: 0.9335 (t80) cc_final: 0.9115 (t80) REVERT: I 72 ARG cc_start: 0.9056 (ttp80) cc_final: 0.8624 (ttp80) REVERT: I 77 GLU cc_start: 0.9261 (tm-30) cc_final: 0.8873 (tm-30) REVERT: I 92 LEU cc_start: 0.8328 (tp) cc_final: 0.7727 (tp) REVERT: I 115 GLN cc_start: 0.8280 (tm-30) cc_final: 0.7650 (pp30) REVERT: I 205 LYS cc_start: 0.7227 (ptmt) cc_final: 0.6709 (ptmt) REVERT: J 19 ARG cc_start: 0.8392 (ptm160) cc_final: 0.7710 (ptm-80) REVERT: J 49 TYR cc_start: 0.6223 (t80) cc_final: 0.5991 (t80) REVERT: J 63 MET cc_start: 0.8317 (tmm) cc_final: 0.7795 (tmm) REVERT: J 68 ARG cc_start: 0.8551 (mtp85) cc_final: 0.8112 (mtm110) REVERT: J 76 ASN cc_start: 0.8903 (t0) cc_final: 0.8330 (p0) REVERT: K 1 MET cc_start: 0.9008 (OUTLIER) cc_final: 0.8689 (ttm) REVERT: K 44 ARG cc_start: 0.8338 (ttm-80) cc_final: 0.7634 (ttm-80) REVERT: K 47 LEU cc_start: 0.8362 (mt) cc_final: 0.8138 (mt) REVERT: K 73 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8379 (tm-30) REVERT: K 80 PHE cc_start: 0.7585 (m-80) cc_final: 0.7054 (m-80) REVERT: L 67 ASN cc_start: 0.8541 (OUTLIER) cc_final: 0.7885 (t0) REVERT: L 75 LYS cc_start: 0.7205 (ptmm) cc_final: 0.6808 (tptp) REVERT: L 100 MET cc_start: 0.8863 (ptp) cc_final: 0.8579 (ptt) REVERT: L 105 GLU cc_start: 0.9080 (tm-30) cc_final: 0.8855 (tm-30) REVERT: L 115 MET cc_start: 0.8807 (mmm) cc_final: 0.8394 (mmm) REVERT: L 123 LEU cc_start: 0.8589 (mm) cc_final: 0.8098 (mm) REVERT: L 143 MET cc_start: 0.8427 (mmm) cc_final: 0.8116 (mmm) REVERT: M 12 ARG cc_start: 0.8830 (mtm-85) cc_final: 0.8090 (mtm-85) REVERT: M 48 PHE cc_start: 0.8338 (p90) cc_final: 0.8128 (p90) REVERT: M 86 LYS cc_start: 0.7857 (mmmt) cc_final: 0.7614 (mmmt) REVERT: M 93 LYS cc_start: 0.9057 (mmtp) cc_final: 0.8731 (mmtm) REVERT: N 31 GLN cc_start: 0.8660 (mp10) cc_final: 0.8277 (mp10) REVERT: N 45 MET cc_start: 0.7803 (ppp) cc_final: 0.7360 (ppp) REVERT: N 79 ARG cc_start: 0.9152 (ttp80) cc_final: 0.8840 (ttt-90) REVERT: N 96 GLU cc_start: 0.9295 (pp20) cc_final: 0.8886 (tp30) REVERT: O 56 HIS cc_start: 0.6324 (t-90) cc_final: 0.5859 (t-90) REVERT: P 63 GLN cc_start: 0.9108 (tt0) cc_final: 0.8821 (mt0) REVERT: P 75 GLU cc_start: 0.9057 (mp0) cc_final: 0.8635 (mp0) REVERT: P 109 ILE cc_start: 0.9001 (mt) cc_final: 0.8707 (mm) REVERT: Q 28 GLN cc_start: 0.8881 (mp10) cc_final: 0.7898 (mp10) REVERT: Q 56 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7573 (mm) REVERT: Q 71 HIS cc_start: 0.8103 (p90) cc_final: 0.7625 (p90) REVERT: Q 76 HIS cc_start: 0.6099 (m-70) cc_final: 0.5808 (m-70) REVERT: Q 87 LYS cc_start: 0.8181 (OUTLIER) cc_final: 0.7330 (tptm) REVERT: R 51 GLN cc_start: 0.9349 (pt0) cc_final: 0.8948 (pp30) REVERT: S 12 ARG cc_start: 0.6887 (mtp85) cc_final: 0.6502 (mtp85) REVERT: S 30 ILE cc_start: 0.9041 (OUTLIER) cc_final: 0.8798 (tp) REVERT: S 41 TRP cc_start: 0.6594 (OUTLIER) cc_final: 0.5962 (t60) REVERT: S 68 ARG cc_start: 0.7258 (mtm180) cc_final: 0.7045 (mtm110) REVERT: S 73 LEU cc_start: 0.7211 (tp) cc_final: 0.6553 (mm) REVERT: S 84 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.6415 (ttm170) REVERT: T 2 LEU cc_start: 0.7754 (mt) cc_final: 0.7393 (mp) REVERT: T 35 ILE cc_start: 0.8945 (OUTLIER) cc_final: 0.8631 (mp) REVERT: T 77 TYR cc_start: 0.9165 (t80) cc_final: 0.8956 (t80) REVERT: U 5 ARG cc_start: 0.7423 (ptt180) cc_final: 0.7075 (ptt180) REVERT: U 13 LYS cc_start: 0.9145 (mmmm) cc_final: 0.8780 (mptt) REVERT: U 17 TYR cc_start: 0.7987 (m-80) cc_final: 0.7553 (m-80) REVERT: U 23 ASP cc_start: 0.8500 (t0) cc_final: 0.8192 (t70) REVERT: U 56 ARG cc_start: 0.9015 (mmm160) cc_final: 0.8746 (mmm-85) REVERT: V 16 MET cc_start: 0.5585 (mpp) cc_final: 0.5361 (mpp) REVERT: V 17 GLU cc_start: 0.8479 (tm-30) cc_final: 0.7968 (tm-30) REVERT: V 19 SER cc_start: 0.8843 (t) cc_final: 0.8465 (m) REVERT: V 59 GLU cc_start: 0.8423 (pt0) cc_final: 0.8150 (pt0) REVERT: V 64 ARG cc_start: 0.8604 (ttp-170) cc_final: 0.8273 (ptm160) REVERT: V 66 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8719 (mm) REVERT: V 68 LYS cc_start: 0.9065 (tttp) cc_final: 0.8813 (tttt) REVERT: W 30 ASN cc_start: 0.8791 (t0) cc_final: 0.8068 (t0) REVERT: W 37 LYS cc_start: 0.8607 (mmmt) cc_final: 0.8404 (mmmt) REVERT: W 42 ARG cc_start: 0.8712 (ptm160) cc_final: 0.8428 (tmm-80) REVERT: W 59 LYS cc_start: 0.9188 (mtmm) cc_final: 0.8731 (mtmm) REVERT: W 60 ARG cc_start: 0.8183 (mtt180) cc_final: 0.7731 (mtt90) REVERT: X 15 LEU cc_start: 0.8842 (tp) cc_final: 0.8545 (tt) REVERT: X 31 ARG cc_start: 0.8521 (ttm-80) cc_final: 0.8211 (ttm-80) REVERT: Y 4 LYS cc_start: 0.7177 (mmmm) cc_final: 0.6887 (mmmm) REVERT: Y 9 ARG cc_start: 0.8425 (mmt180) cc_final: 0.8052 (mmt90) REVERT: Y 55 PRO cc_start: 0.9041 (Cg_endo) cc_final: 0.8530 (Cg_exo) REVERT: Y 58 ASP cc_start: 0.8295 (OUTLIER) cc_final: 0.7366 (t70) REVERT: Y 59 ARG cc_start: 0.7952 (mtm-85) cc_final: 0.7605 (mtm-85) REVERT: Y 79 THR cc_start: 0.8942 (m) cc_final: 0.8635 (p) REVERT: Z 33 ARG cc_start: 0.8772 (ptt90) cc_final: 0.8152 (ppt90) REVERT: 8 113 MET cc_start: 0.8580 (ppp) cc_final: 0.8211 (ppp) REVERT: 8 262 PHE cc_start: 0.7771 (m-10) cc_final: 0.7380 (m-10) outliers start: 445 outliers final: 323 residues processed: 1925 average time/residue: 1.3427 time to fit residues: 4424.3510 Evaluate side-chains 2017 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1664 time to evaluate : 6.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 257 ARG Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 55 ASP Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 121 ILE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 33 ILE 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 46 GLU Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 67 ASN Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL 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 W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 51 ASN Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 355 optimal weight: 9.9990 chunk 952 optimal weight: 10.0000 chunk 209 optimal weight: 20.0000 chunk 620 optimal weight: 20.0000 chunk 261 optimal weight: 7.9990 chunk 1058 optimal weight: 10.0000 chunk 878 optimal weight: 10.0000 chunk 490 optimal weight: 10.0000 chunk 88 optimal weight: 6.9990 chunk 350 optimal weight: 5.9990 chunk 555 optimal weight: 5.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN I 197 HIS ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 80 HIS O 35 GLN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.4277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.117 166186 Z= 0.365 Angle : 0.728 11.853 248224 Z= 0.369 Chirality : 0.040 0.279 31697 Planarity : 0.005 0.057 13602 Dihedral : 23.526 178.248 82198 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 23.55 Ramachandran Plot: Outliers : 0.21 % Allowed : 11.24 % Favored : 88.55 % Rotamer: Outliers : 8.28 % Allowed : 24.72 % Favored : 67.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 6290 helix: -0.75 (0.12), residues: 1906 sheet: -1.90 (0.15), residues: 1075 loop : -2.36 (0.10), residues: 3309 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP S 41 HIS 0.015 0.002 HIS p 76 PHE 0.053 0.002 PHE D 18 TYR 0.018 0.002 TYR v 31 ARG 0.013 0.001 ARG e 124 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2116 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 1684 time to evaluate : 8.743 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 13 ARG cc_start: 0.8922 (mmm160) cc_final: 0.8532 (mmm160) REVERT: b 23 LEU cc_start: 0.8669 (mt) cc_final: 0.8022 (pt) REVERT: b 57 HIS cc_start: 0.9010 (t-90) cc_final: 0.8760 (t70) REVERT: b 67 LYS cc_start: 0.8490 (tttt) cc_final: 0.7978 (tppt) REVERT: b 90 ILE cc_start: 0.8905 (pp) cc_final: 0.8665 (pp) REVERT: b 99 GLU cc_start: 0.8246 (tp30) cc_final: 0.7914 (tp30) REVERT: b 114 GLN cc_start: 0.6209 (tm-30) cc_final: 0.5891 (tm-30) REVERT: b 123 ILE cc_start: 0.9025 (mm) cc_final: 0.8715 (tp) REVERT: b 132 ARG cc_start: 0.7949 (ttp-110) cc_final: 0.7746 (ttp-110) REVERT: b 152 GLN cc_start: 0.8402 (mm-40) cc_final: 0.8010 (mm-40) REVERT: b 257 ARG cc_start: 0.7723 (OUTLIER) cc_final: 0.7156 (tpt90) REVERT: c 1 MET cc_start: 0.7244 (ptp) cc_final: 0.6435 (ptp) REVERT: c 35 THR cc_start: 0.8931 (p) cc_final: 0.8471 (t) REVERT: c 36 GLN cc_start: 0.8746 (tt0) cc_final: 0.7854 (pt0) REVERT: c 49 GLN cc_start: 0.8271 (tt0) cc_final: 0.6926 (tt0) REVERT: c 184 ARG cc_start: 0.8236 (mtt180) cc_final: 0.7670 (mtt-85) REVERT: d 29 HIS cc_start: 0.8601 (t-90) cc_final: 0.8284 (t-170) REVERT: d 30 GLN cc_start: 0.8512 (OUTLIER) cc_final: 0.8229 (tt0) REVERT: d 69 ARG cc_start: 0.8906 (ptp-170) cc_final: 0.8687 (mtm-85) REVERT: d 116 ASP cc_start: 0.9334 (t0) cc_final: 0.9068 (t70) REVERT: d 154 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7118 (p0) REVERT: d 163 ASN cc_start: 0.7478 (t0) cc_final: 0.6712 (t0) REVERT: d 171 ASP cc_start: 0.8503 (OUTLIER) cc_final: 0.8269 (m-30) REVERT: e 7 TYR cc_start: 0.8725 (t80) cc_final: 0.8470 (t80) REVERT: e 56 LEU cc_start: 0.9498 (OUTLIER) cc_final: 0.9261 (mm) REVERT: e 62 GLN cc_start: 0.8191 (pt0) cc_final: 0.7612 (pm20) REVERT: e 63 LYS cc_start: 0.8694 (tttt) cc_final: 0.8028 (tttm) REVERT: e 90 LEU cc_start: 0.8742 (tp) cc_final: 0.7930 (tp) REVERT: e 99 PHE cc_start: 0.9128 (t80) cc_final: 0.8899 (t80) REVERT: e 126 ASN cc_start: 0.8562 (m-40) cc_final: 0.8286 (m-40) REVERT: e 128 SER cc_start: 0.9181 (m) cc_final: 0.8395 (t) REVERT: e 129 MET cc_start: 0.8043 (tmm) cc_final: 0.7701 (tmm) REVERT: f 15 ASP cc_start: 0.8355 (m-30) cc_final: 0.8088 (m-30) REVERT: f 23 ILE cc_start: 0.8561 (tp) cc_final: 0.8305 (tp) REVERT: f 36 LEU cc_start: 0.8652 (tp) cc_final: 0.8021 (tp) REVERT: f 94 ARG cc_start: 0.8942 (mtp-110) cc_final: 0.8451 (ttt-90) REVERT: f 103 ASN cc_start: 0.8127 (OUTLIER) cc_final: 0.7727 (t0) REVERT: f 115 GLN cc_start: 0.7653 (tp40) cc_final: 0.7239 (tm-30) REVERT: f 146 ASP cc_start: 0.8574 (t70) cc_final: 0.8191 (t70) REVERT: f 165 ASP cc_start: 0.9151 (OUTLIER) cc_final: 0.8917 (m-30) REVERT: g 11 ASN cc_start: 0.8437 (t160) cc_final: 0.8075 (t0) REVERT: g 12 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8673 (pp) REVERT: g 18 GLN cc_start: 0.8679 (mm-40) cc_final: 0.8392 (mm-40) REVERT: g 46 PHE cc_start: 0.9409 (m-10) cc_final: 0.9200 (m-80) REVERT: g 98 ASP cc_start: 0.8917 (OUTLIER) cc_final: 0.8596 (p0) REVERT: h 1 MET cc_start: 0.4699 (ptp) cc_final: 0.3830 (ptp) REVERT: h 17 GLU cc_start: 0.8701 (mp0) cc_final: 0.8326 (tm-30) REVERT: i 16 MET cc_start: 0.6325 (OUTLIER) cc_final: 0.5128 (tmm) REVERT: i 58 ILE cc_start: 0.6381 (OUTLIER) cc_final: 0.6173 (mm) REVERT: i 93 ASN cc_start: 0.8278 (m-40) cc_final: 0.7823 (m110) REVERT: i 102 ARG cc_start: 0.9569 (mtp180) cc_final: 0.9268 (ptm160) REVERT: i 133 ARG cc_start: 0.9450 (ttm110) cc_final: 0.8529 (ttp80) REVERT: j 4 PHE cc_start: 0.8009 (t80) cc_final: 0.7765 (t80) REVERT: j 91 GLU cc_start: 0.8105 (tp30) cc_final: 0.7854 (tp30) REVERT: j 131 ASN cc_start: 0.8185 (p0) cc_final: 0.7655 (p0) REVERT: k 4 GLU cc_start: 0.8290 (mm-30) cc_final: 0.8056 (mm-30) REVERT: k 59 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.8031 (mtmm) REVERT: k 88 ASN cc_start: 0.8904 (t0) cc_final: 0.8421 (t0) REVERT: k 95 ILE cc_start: 0.9331 (tp) cc_final: 0.9082 (tp) REVERT: l 19 LEU cc_start: 0.9022 (mm) cc_final: 0.8787 (mm) REVERT: l 104 GLN cc_start: 0.9321 (mm110) cc_final: 0.8826 (mm-40) REVERT: l 106 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7860 (mp0) REVERT: m 40 ARG cc_start: 0.7786 (OUTLIER) cc_final: 0.7279 (ptt180) REVERT: m 60 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7558 (tm-30) REVERT: m 105 MET cc_start: 0.7178 (ppp) cc_final: 0.6693 (ppp) REVERT: m 111 GLU cc_start: 0.8492 (tp30) cc_final: 0.8023 (tp30) REVERT: m 127 LYS cc_start: 0.8955 (ttmm) cc_final: 0.8721 (ttmm) REVERT: n 13 ASN cc_start: 0.9299 (p0) cc_final: 0.9082 (p0) REVERT: n 43 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8123 (mt-10) REVERT: n 54 LEU cc_start: 0.9434 (tp) cc_final: 0.9167 (tt) REVERT: n 74 GLU cc_start: 0.7336 (pt0) cc_final: 0.7052 (pt0) REVERT: o 3 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7923 (tppp) REVERT: o 36 TYR cc_start: 0.9149 (m-10) cc_final: 0.8491 (m-10) REVERT: o 46 GLU cc_start: 0.8098 (pt0) cc_final: 0.7167 (mt-10) REVERT: o 68 LYS cc_start: 0.9300 (mttt) cc_final: 0.8951 (mttp) REVERT: o 76 LYS cc_start: 0.9229 (tttt) cc_final: 0.8707 (mmmm) REVERT: o 88 LYS cc_start: 0.8923 (tmtt) cc_final: 0.8132 (tmtt) REVERT: p 47 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8764 (mt) REVERT: p 52 ARG cc_start: 0.8409 (ttm170) cc_final: 0.7801 (mtm110) REVERT: p 81 ASP cc_start: 0.8646 (OUTLIER) cc_final: 0.8224 (t70) REVERT: p 102 ARG cc_start: 0.8439 (mmm-85) cc_final: 0.8064 (mmm-85) REVERT: p 105 LYS cc_start: 0.8385 (mmtt) cc_final: 0.8070 (tptt) REVERT: q 36 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.7205 (pm20) REVERT: q 77 LYS cc_start: 0.9086 (mtmt) cc_final: 0.8745 (mmtt) REVERT: r 40 MET cc_start: 0.8095 (tpp) cc_final: 0.7806 (tpp) REVERT: r 48 LYS cc_start: 0.8545 (pttp) cc_final: 0.8125 (pttp) REVERT: s 25 ARG cc_start: 0.8492 (ttm-80) cc_final: 0.8256 (ttm-80) REVERT: s 31 GLN cc_start: 0.8608 (mm110) cc_final: 0.8371 (mp-120) REVERT: s 36 LEU cc_start: 0.8841 (mp) cc_final: 0.8477 (mp) REVERT: s 52 GLU cc_start: 0.7109 (tm-30) cc_final: 0.6517 (tm-30) REVERT: t 9 LYS cc_start: 0.8683 (mmtp) cc_final: 0.8371 (mmmt) REVERT: t 42 GLU cc_start: 0.7863 (pt0) cc_final: 0.7638 (pt0) REVERT: t 56 GLU cc_start: 0.8966 (tp30) cc_final: 0.8593 (tp30) REVERT: u 4 ILE cc_start: 0.8194 (OUTLIER) cc_final: 0.7829 (tp) REVERT: u 8 ASP cc_start: 0.8749 (t0) cc_final: 0.8514 (t70) REVERT: u 10 VAL cc_start: 0.8742 (OUTLIER) cc_final: 0.7884 (m) REVERT: u 13 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8776 (mm) REVERT: u 17 ASP cc_start: 0.8463 (m-30) cc_final: 0.8249 (m-30) REVERT: u 34 ILE cc_start: 0.9091 (mt) cc_final: 0.8533 (pt) REVERT: v 25 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8092 (mtpt) REVERT: v 34 LYS cc_start: 0.7440 (OUTLIER) cc_final: 0.7009 (mtmm) REVERT: v 73 LYS cc_start: 0.8835 (mttt) cc_final: 0.8206 (mmtp) REVERT: v 85 LYS cc_start: 0.8093 (ptpt) cc_final: 0.7809 (ttmt) REVERT: w 13 GLU cc_start: 0.7800 (pp20) cc_final: 0.7198 (pp20) REVERT: w 73 ARG cc_start: 0.7552 (mtt-85) cc_final: 0.7128 (mtt180) REVERT: w 74 LYS cc_start: 0.8355 (tttt) cc_final: 0.7894 (tttt) REVERT: x 67 LEU cc_start: 0.9281 (mp) cc_final: 0.8861 (tt) REVERT: y 25 GLN cc_start: 0.9224 (tp40) cc_final: 0.8872 (tp-100) REVERT: y 28 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.9174 (pp) REVERT: y 38 GLN cc_start: 0.7939 (tp40) cc_final: 0.7505 (tp-100) REVERT: z 43 ILE cc_start: 0.9001 (mm) cc_final: 0.8756 (tp) REVERT: C 6 GLU cc_start: 0.8896 (pp20) cc_final: 0.8553 (pp20) REVERT: C 33 LEU cc_start: 0.8071 (mt) cc_final: 0.7594 (mp) REVERT: C 36 LYS cc_start: 0.8137 (ttpt) cc_final: 0.7519 (ttpt) REVERT: C 43 ARG cc_start: 0.6213 (tpt-90) cc_final: 0.5749 (mtt180) REVERT: D 37 LYS cc_start: 0.8201 (OUTLIER) cc_final: 0.7648 (tptp) REVERT: E 2 LYS cc_start: 0.8909 (mtmt) cc_final: 0.8589 (mtmm) REVERT: E 28 LEU cc_start: 0.9264 (tp) cc_final: 0.8707 (tt) REVERT: F 1 MET cc_start: 0.7046 (ptt) cc_final: 0.6630 (ptm) REVERT: F 34 LYS cc_start: 0.7501 (tttt) cc_final: 0.6283 (mptt) REVERT: G 25 LYS cc_start: 0.8829 (mttt) cc_final: 0.8435 (mptt) REVERT: G 26 MET cc_start: 0.8533 (mmm) cc_final: 0.8135 (mtt) REVERT: G 34 ARG cc_start: 0.7268 (tmm-80) cc_final: 0.7042 (ptt-90) REVERT: G 49 PHE cc_start: 0.9033 (OUTLIER) cc_final: 0.8618 (t80) REVERT: G 62 ARG cc_start: 0.8618 (mtm110) cc_final: 0.7680 (ptt-90) REVERT: G 92 ASN cc_start: 0.9174 (p0) cc_final: 0.8551 (p0) REVERT: G 93 HIS cc_start: 0.8385 (m170) cc_final: 0.7884 (m170) REVERT: G 144 GLU cc_start: 0.8379 (pt0) cc_final: 0.8004 (pt0) REVERT: G 197 PHE cc_start: 0.7696 (m-80) cc_final: 0.7057 (m-80) REVERT: H 84 GLU cc_start: 0.9456 (mm-30) cc_final: 0.9050 (mm-30) REVERT: H 85 LYS cc_start: 0.9456 (ptpp) cc_final: 0.9224 (ptpp) REVERT: H 178 ARG cc_start: 0.7792 (ptp-170) cc_final: 0.7329 (tmm-80) REVERT: H 189 HIS cc_start: 0.7965 (m90) cc_final: 0.7748 (m90) REVERT: H 192 TYR cc_start: 0.7966 (OUTLIER) cc_final: 0.7348 (t80) REVERT: I 9 LYS cc_start: 0.7413 (mttt) cc_final: 0.5938 (mmtp) REVERT: I 59 LYS cc_start: 0.8694 (ttmt) cc_final: 0.8449 (ttpt) REVERT: I 72 ARG cc_start: 0.9071 (ttp80) cc_final: 0.8629 (ttp80) REVERT: I 77 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8851 (tm-30) REVERT: I 92 LEU cc_start: 0.8305 (tp) cc_final: 0.7683 (tp) REVERT: I 123 MET cc_start: 0.6330 (tpp) cc_final: 0.6073 (tpp) REVERT: I 205 LYS cc_start: 0.7222 (ptmt) cc_final: 0.6686 (ptmt) REVERT: J 19 ARG cc_start: 0.8241 (ptm160) cc_final: 0.7521 (ptm-80) REVERT: J 49 TYR cc_start: 0.6636 (t80) cc_final: 0.6420 (t80) REVERT: J 63 MET cc_start: 0.8352 (tmm) cc_final: 0.7824 (tmm) REVERT: J 76 ASN cc_start: 0.8958 (t0) cc_final: 0.8358 (p0) REVERT: K 1 MET cc_start: 0.9200 (OUTLIER) cc_final: 0.8786 (ttm) REVERT: K 11 HIS cc_start: 0.8740 (OUTLIER) cc_final: 0.8490 (t-90) REVERT: K 21 MET cc_start: 0.8779 (ptp) cc_final: 0.8533 (ptp) REVERT: K 44 ARG cc_start: 0.8419 (ttm-80) cc_final: 0.7651 (ttm-80) REVERT: K 56 LYS cc_start: 0.8557 (mttt) cc_final: 0.8129 (mmtm) REVERT: K 78 PHE cc_start: 0.8414 (m-10) cc_final: 0.8171 (m-80) REVERT: K 80 PHE cc_start: 0.7661 (m-80) cc_final: 0.7185 (m-80) REVERT: L 22 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8557 (mm) REVERT: L 30 MET cc_start: 0.8923 (tmm) cc_final: 0.8592 (tmm) REVERT: L 75 LYS cc_start: 0.7219 (ptmm) cc_final: 0.6813 (tptp) REVERT: L 94 ARG cc_start: 0.8037 (ttt90) cc_final: 0.7793 (tpt-90) REVERT: L 100 MET cc_start: 0.8705 (ptp) cc_final: 0.8287 (ptp) REVERT: L 105 GLU cc_start: 0.9156 (tm-30) cc_final: 0.8915 (tm-30) REVERT: L 115 MET cc_start: 0.8590 (mmm) cc_final: 0.8166 (mmm) REVERT: L 143 MET cc_start: 0.8443 (mmm) cc_final: 0.8125 (mmm) REVERT: M 79 ARG cc_start: 0.7727 (ptm-80) cc_final: 0.7434 (ptm-80) REVERT: M 93 LYS cc_start: 0.9096 (mmtp) cc_final: 0.8709 (mmtm) REVERT: N 31 GLN cc_start: 0.8850 (mp10) cc_final: 0.8469 (mp10) REVERT: N 79 ARG cc_start: 0.9160 (ttp80) cc_final: 0.8830 (ttt-90) REVERT: N 96 GLU cc_start: 0.9254 (pp20) cc_final: 0.8888 (tp30) REVERT: O 56 HIS cc_start: 0.6306 (t-90) cc_final: 0.5924 (t-90) REVERT: P 63 GLN cc_start: 0.9088 (tt0) cc_final: 0.8789 (mt0) REVERT: P 75 GLU cc_start: 0.9060 (mp0) cc_final: 0.8643 (mp0) REVERT: P 109 ILE cc_start: 0.8909 (OUTLIER) cc_final: 0.8620 (mm) REVERT: Q 28 GLN cc_start: 0.8884 (mp10) cc_final: 0.7897 (mp10) REVERT: Q 56 LEU cc_start: 0.8179 (OUTLIER) cc_final: 0.7614 (mm) REVERT: Q 71 HIS cc_start: 0.7995 (p90) cc_final: 0.7535 (p90) REVERT: Q 76 HIS cc_start: 0.6240 (m-70) cc_final: 0.5951 (m-70) REVERT: Q 87 LYS cc_start: 0.8175 (OUTLIER) cc_final: 0.7301 (tptm) REVERT: Q 97 VAL cc_start: 0.9147 (t) cc_final: 0.8802 (p) REVERT: Q 110 LYS cc_start: 0.8761 (mmtm) cc_final: 0.8496 (mmtm) REVERT: Q 119 LYS cc_start: 0.8747 (mmmt) cc_final: 0.8528 (mmmt) REVERT: R 51 GLN cc_start: 0.9326 (pt0) cc_final: 0.8877 (pp30) REVERT: S 12 ARG cc_start: 0.6980 (mtp85) cc_final: 0.6737 (mtp85) REVERT: S 30 ILE cc_start: 0.9032 (OUTLIER) cc_final: 0.8779 (tp) REVERT: S 41 TRP cc_start: 0.6597 (OUTLIER) cc_final: 0.5944 (t60) REVERT: S 60 ARG cc_start: 0.4983 (tpt170) cc_final: 0.4730 (mmm160) REVERT: S 73 LEU cc_start: 0.7095 (tp) cc_final: 0.6388 (mm) REVERT: S 84 ARG cc_start: 0.6541 (OUTLIER) cc_final: 0.6247 (ttm110) REVERT: T 35 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8668 (mp) REVERT: T 72 LYS cc_start: 0.9073 (mmmm) cc_final: 0.8816 (mmmm) REVERT: U 5 ARG cc_start: 0.7355 (ptt180) cc_final: 0.7017 (ptt180) REVERT: U 13 LYS cc_start: 0.9125 (mmmm) cc_final: 0.8717 (mmtt) REVERT: U 17 TYR cc_start: 0.8021 (m-80) cc_final: 0.7613 (m-80) REVERT: U 23 ASP cc_start: 0.8482 (t0) cc_final: 0.8000 (t70) REVERT: U 56 ARG cc_start: 0.9033 (mmm160) cc_final: 0.8737 (mmm-85) REVERT: V 16 MET cc_start: 0.5596 (mpp) cc_final: 0.5362 (mpp) REVERT: V 17 GLU cc_start: 0.8507 (tm-30) cc_final: 0.8064 (tm-30) REVERT: V 19 SER cc_start: 0.8802 (t) cc_final: 0.8504 (m) REVERT: V 64 ARG cc_start: 0.8625 (ttp-170) cc_final: 0.8260 (ptm160) REVERT: V 66 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8770 (mm) REVERT: V 68 LYS cc_start: 0.9004 (tttp) cc_final: 0.8690 (tttt) REVERT: V 79 GLU cc_start: 0.8250 (mp0) cc_final: 0.7966 (tm-30) REVERT: W 30 ASN cc_start: 0.8786 (t0) cc_final: 0.8091 (t0) REVERT: W 42 ARG cc_start: 0.8681 (ptm160) cc_final: 0.8397 (tmm-80) REVERT: W 60 ARG cc_start: 0.8201 (mtt180) cc_final: 0.7682 (mtt90) REVERT: X 13 HIS cc_start: 0.8805 (p90) cc_final: 0.7858 (p90) REVERT: X 15 LEU cc_start: 0.8782 (tp) cc_final: 0.8574 (tp) REVERT: X 16 LYS cc_start: 0.9210 (mmtt) cc_final: 0.8988 (mmtt) REVERT: X 17 LYS cc_start: 0.9441 (ttpt) cc_final: 0.8898 (ptpt) REVERT: X 31 ARG cc_start: 0.8535 (ttm-80) cc_final: 0.8115 (ttm-80) REVERT: Y 9 ARG cc_start: 0.8426 (mmt180) cc_final: 0.8055 (mmt90) REVERT: Y 55 PRO cc_start: 0.9032 (Cg_endo) cc_final: 0.8466 (Cg_exo) REVERT: Y 58 ASP cc_start: 0.8331 (OUTLIER) cc_final: 0.7387 (t70) REVERT: Y 59 ARG cc_start: 0.7953 (mtm-85) cc_final: 0.7632 (mtm-85) REVERT: Y 78 LEU cc_start: 0.9317 (tp) cc_final: 0.9105 (tp) REVERT: Y 79 THR cc_start: 0.8954 (m) cc_final: 0.8643 (p) REVERT: Z 65 ARG cc_start: 0.6142 (mpp-170) cc_final: 0.5771 (mpp80) REVERT: 8 113 MET cc_start: 0.8544 (ppp) cc_final: 0.8141 (ppp) REVERT: 8 253 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7516 (mmtm) REVERT: 8 350 MET cc_start: 0.8169 (tmm) cc_final: 0.7922 (tmm) outliers start: 432 outliers final: 330 residues processed: 1902 average time/residue: 1.3778 time to fit residues: 4488.0726 Evaluate side-chains 2002 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1632 time to evaluate : 6.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 257 ARG Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 103 ASN 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 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 121 ILE Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 33 ILE 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 54 SER Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 1020 optimal weight: 10.0000 chunk 119 optimal weight: 50.0000 chunk 603 optimal weight: 10.0000 chunk 772 optimal weight: 10.0000 chunk 598 optimal weight: 20.0000 chunk 891 optimal weight: 20.0000 chunk 591 optimal weight: 10.0000 chunk 1054 optimal weight: 40.0000 chunk 659 optimal weight: 10.0000 chunk 642 optimal weight: 10.0000 chunk 486 optimal weight: 9.9990 overall best weight: 9.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 25 GLN y 31 GLN y 39 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 ASN ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.4693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.106 166186 Z= 0.478 Angle : 0.842 13.372 248224 Z= 0.422 Chirality : 0.045 0.378 31697 Planarity : 0.006 0.073 13602 Dihedral : 23.802 178.153 82198 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 28.91 Ramachandran Plot: Outliers : 0.21 % Allowed : 12.94 % Favored : 86.85 % Rotamer: Outliers : 9.22 % Allowed : 25.47 % Favored : 65.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.80 (0.10), residues: 6290 helix: -0.92 (0.11), residues: 1922 sheet: -1.94 (0.15), residues: 1054 loop : -2.45 (0.10), residues: 3314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP b 212 HIS 0.017 0.002 HIS p 76 PHE 0.066 0.003 PHE D 18 TYR 0.028 0.003 TYR b 102 ARG 0.013 0.001 ARG j 96 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2152 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 1671 time to evaluate : 6.663 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: b 57 HIS cc_start: 0.9152 (t-90) cc_final: 0.8392 (t-170) REVERT: b 67 LYS cc_start: 0.8570 (tttt) cc_final: 0.8046 (tppt) REVERT: b 90 ILE cc_start: 0.8817 (pp) cc_final: 0.8538 (pp) REVERT: b 99 GLU cc_start: 0.8446 (tp30) cc_final: 0.7962 (tp30) REVERT: b 152 GLN cc_start: 0.8473 (mm-40) cc_final: 0.8035 (mm-40) REVERT: b 257 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7423 (tpt90) REVERT: c 35 THR cc_start: 0.9012 (p) cc_final: 0.8490 (t) REVERT: c 36 GLN cc_start: 0.8770 (tt0) cc_final: 0.7696 (pt0) REVERT: c 49 GLN cc_start: 0.8309 (tt0) cc_final: 0.6906 (tt0) REVERT: c 64 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8620 (mm-30) REVERT: c 184 ARG cc_start: 0.8211 (mtt180) cc_final: 0.7707 (mtt-85) REVERT: d 29 HIS cc_start: 0.8678 (t-90) cc_final: 0.8333 (t-170) REVERT: d 30 GLN cc_start: 0.8616 (OUTLIER) cc_final: 0.8233 (tt0) REVERT: d 111 GLU cc_start: 0.8791 (OUTLIER) cc_final: 0.8484 (tt0) REVERT: d 154 ASP cc_start: 0.8312 (OUTLIER) cc_final: 0.7494 (p0) REVERT: d 163 ASN cc_start: 0.7460 (t0) cc_final: 0.6730 (t0) REVERT: d 164 LEU cc_start: 0.7740 (OUTLIER) cc_final: 0.7464 (mp) REVERT: d 171 ASP cc_start: 0.8572 (OUTLIER) cc_final: 0.8364 (m-30) REVERT: e 7 TYR cc_start: 0.8876 (t80) cc_final: 0.8638 (t80) REVERT: e 37 MET cc_start: 0.8562 (ttp) cc_final: 0.8336 (ptm) REVERT: e 56 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9247 (mm) REVERT: e 62 GLN cc_start: 0.8320 (pt0) cc_final: 0.8031 (pt0) REVERT: e 90 LEU cc_start: 0.8789 (tp) cc_final: 0.8457 (tp) REVERT: e 128 SER cc_start: 0.9252 (m) cc_final: 0.8371 (t) REVERT: e 129 MET cc_start: 0.8194 (tmm) cc_final: 0.7873 (tmm) REVERT: f 15 ASP cc_start: 0.8308 (m-30) cc_final: 0.8049 (m-30) REVERT: f 36 LEU cc_start: 0.8703 (tp) cc_final: 0.8099 (tp) REVERT: f 94 ARG cc_start: 0.8846 (mtp-110) cc_final: 0.8370 (mmm160) REVERT: f 113 ASP cc_start: 0.8427 (m-30) cc_final: 0.8197 (m-30) REVERT: f 146 ASP cc_start: 0.8761 (t70) cc_final: 0.8462 (t70) REVERT: f 165 ASP cc_start: 0.9162 (OUTLIER) cc_final: 0.8937 (m-30) REVERT: g 11 ASN cc_start: 0.8486 (t160) cc_final: 0.8187 (t0) REVERT: g 12 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8700 (pp) REVERT: g 18 GLN cc_start: 0.8662 (mm-40) cc_final: 0.8365 (mm-40) REVERT: g 98 ASP cc_start: 0.8913 (OUTLIER) cc_final: 0.8696 (p0) REVERT: h 1 MET cc_start: 0.4871 (ptp) cc_final: 0.3950 (ptp) REVERT: i 16 MET cc_start: 0.6637 (OUTLIER) cc_final: 0.5457 (tmm) REVERT: i 93 ASN cc_start: 0.8198 (m-40) cc_final: 0.7630 (m110) REVERT: i 133 ARG cc_start: 0.9498 (ttm110) cc_final: 0.8531 (ttp80) REVERT: j 74 TYR cc_start: 0.8739 (m-80) cc_final: 0.8539 (m-80) REVERT: j 75 TYR cc_start: 0.8741 (OUTLIER) cc_final: 0.7474 (m-80) REVERT: j 91 GLU cc_start: 0.8116 (tp30) cc_final: 0.7844 (tp30) REVERT: k 4 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7964 (mm-30) REVERT: k 59 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.7996 (mtmm) REVERT: k 88 ASN cc_start: 0.9045 (t0) cc_final: 0.8648 (t0) REVERT: k 95 ILE cc_start: 0.9360 (tp) cc_final: 0.9143 (tp) REVERT: l 58 TYR cc_start: 0.8069 (OUTLIER) cc_final: 0.7068 (p90) REVERT: l 104 GLN cc_start: 0.9318 (mm110) cc_final: 0.8830 (mm-40) REVERT: m 40 ARG cc_start: 0.7841 (OUTLIER) cc_final: 0.7291 (ptt180) REVERT: m 53 MET cc_start: 0.8570 (mmm) cc_final: 0.8254 (tpp) REVERT: m 60 GLN cc_start: 0.8268 (OUTLIER) cc_final: 0.7854 (pp30) REVERT: m 104 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7283 (mt-10) REVERT: m 105 MET cc_start: 0.7225 (ppp) cc_final: 0.6800 (ppp) REVERT: m 111 GLU cc_start: 0.8485 (tp30) cc_final: 0.8019 (tp30) REVERT: m 127 LYS cc_start: 0.8908 (ttmm) cc_final: 0.8680 (ttmm) REVERT: n 13 ASN cc_start: 0.9320 (p0) cc_final: 0.9093 (p0) REVERT: n 54 LEU cc_start: 0.9453 (tp) cc_final: 0.9187 (tt) REVERT: n 74 GLU cc_start: 0.7426 (pt0) cc_final: 0.7181 (pt0) REVERT: n 78 LYS cc_start: 0.8897 (ttmt) cc_final: 0.8486 (ttmt) REVERT: o 3 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8109 (tppp) REVERT: o 68 LYS cc_start: 0.9305 (mttt) cc_final: 0.8934 (mttp) REVERT: o 76 LYS cc_start: 0.9195 (tttt) cc_final: 0.8652 (mmmm) REVERT: p 47 ILE cc_start: 0.9083 (OUTLIER) cc_final: 0.8851 (mt) REVERT: p 52 ARG cc_start: 0.8467 (ttm170) cc_final: 0.7924 (ttm110) REVERT: p 81 ASP cc_start: 0.8653 (OUTLIER) cc_final: 0.8141 (t70) REVERT: p 102 ARG cc_start: 0.8521 (mmm-85) cc_final: 0.8222 (mmm-85) REVERT: q 36 GLN cc_start: 0.7618 (OUTLIER) cc_final: 0.7269 (pm20) REVERT: q 77 LYS cc_start: 0.9105 (mtmt) cc_final: 0.8782 (mmtt) REVERT: r 6 GLN cc_start: 0.8074 (tt0) cc_final: 0.7840 (tm-30) REVERT: r 22 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8161 (pp) REVERT: r 40 MET cc_start: 0.8219 (tpp) cc_final: 0.7988 (tpp) REVERT: r 48 LYS cc_start: 0.8633 (pttp) cc_final: 0.8050 (pttp) REVERT: r 66 HIS cc_start: 0.7782 (OUTLIER) cc_final: 0.6137 (t-90) REVERT: s 8 ARG cc_start: 0.8571 (mmm-85) cc_final: 0.8293 (ttm110) REVERT: s 25 ARG cc_start: 0.8342 (ttm-80) cc_final: 0.8127 (ttm-80) REVERT: s 31 GLN cc_start: 0.8623 (mm110) cc_final: 0.8408 (mp-120) REVERT: s 36 LEU cc_start: 0.8869 (mp) cc_final: 0.8511 (mp) REVERT: s 52 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6696 (tm-30) REVERT: t 9 LYS cc_start: 0.8633 (mmtp) cc_final: 0.8366 (mmmt) REVERT: t 12 ARG cc_start: 0.7845 (mmm160) cc_final: 0.7378 (mmm160) REVERT: t 42 GLU cc_start: 0.7990 (pt0) cc_final: 0.7771 (pt0) REVERT: t 56 GLU cc_start: 0.9036 (tp30) cc_final: 0.8713 (tp30) REVERT: u 4 ILE cc_start: 0.8230 (OUTLIER) cc_final: 0.8028 (tp) REVERT: u 8 ASP cc_start: 0.8837 (t0) cc_final: 0.8603 (t70) REVERT: u 9 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7881 (mm-30) REVERT: u 17 ASP cc_start: 0.8568 (m-30) cc_final: 0.8342 (m-30) REVERT: u 23 LYS cc_start: 0.8765 (ptpp) cc_final: 0.8461 (ptpp) REVERT: v 19 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.8112 (mtm-85) REVERT: v 25 LYS cc_start: 0.8767 (OUTLIER) cc_final: 0.8542 (mtpt) REVERT: v 29 ILE cc_start: 0.9334 (OUTLIER) cc_final: 0.9093 (tt) REVERT: v 34 LYS cc_start: 0.7418 (OUTLIER) cc_final: 0.6956 (mtmm) REVERT: v 73 LYS cc_start: 0.8881 (mttt) cc_final: 0.8254 (mmtp) REVERT: v 85 LYS cc_start: 0.8267 (ptpt) cc_final: 0.7973 (ttmt) REVERT: w 10 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7933 (mtm-85) REVERT: w 13 GLU cc_start: 0.7935 (pp20) cc_final: 0.7234 (pp20) REVERT: w 58 LYS cc_start: 0.8927 (mtpp) cc_final: 0.8641 (mtmm) REVERT: w 73 ARG cc_start: 0.7713 (mtt-85) cc_final: 0.7240 (mtt180) REVERT: w 74 LYS cc_start: 0.8327 (tttt) cc_final: 0.7850 (tttt) REVERT: x 19 HIS cc_start: 0.8821 (OUTLIER) cc_final: 0.8500 (t70) REVERT: x 53 LYS cc_start: 0.8898 (ttpt) cc_final: 0.8693 (ttpt) REVERT: x 67 LEU cc_start: 0.9321 (mp) cc_final: 0.8856 (tt) REVERT: y 1 MET cc_start: 0.8680 (ttp) cc_final: 0.8350 (ttp) REVERT: y 25 GLN cc_start: 0.9141 (OUTLIER) cc_final: 0.8824 (tp-100) REVERT: y 38 GLN cc_start: 0.7998 (tp40) cc_final: 0.7492 (tp-100) REVERT: y 59 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8925 (tm-30) REVERT: z 43 ILE cc_start: 0.9045 (mm) cc_final: 0.8747 (tp) REVERT: C 6 GLU cc_start: 0.8892 (pp20) cc_final: 0.8518 (pp20) REVERT: C 33 LEU cc_start: 0.8203 (mt) cc_final: 0.7761 (mp) REVERT: D 37 LYS cc_start: 0.8214 (OUTLIER) cc_final: 0.7788 (tptp) REVERT: E 2 LYS cc_start: 0.8908 (mtmt) cc_final: 0.8597 (mtmm) REVERT: E 28 LEU cc_start: 0.9300 (tp) cc_final: 0.8799 (tt) REVERT: F 1 MET cc_start: 0.7016 (ptt) cc_final: 0.6498 (ptm) REVERT: F 30 GLU cc_start: 0.6806 (tt0) cc_final: 0.6436 (mt-10) REVERT: F 34 LYS cc_start: 0.7630 (tttt) cc_final: 0.6253 (mptt) REVERT: G 25 LYS cc_start: 0.8945 (mttt) cc_final: 0.8490 (mptt) REVERT: G 26 MET cc_start: 0.8645 (mmm) cc_final: 0.7962 (mtt) REVERT: G 49 PHE cc_start: 0.9015 (OUTLIER) cc_final: 0.8625 (t80) REVERT: G 92 ASN cc_start: 0.9166 (p0) cc_final: 0.8602 (p0) REVERT: G 93 HIS cc_start: 0.8376 (m170) cc_final: 0.7970 (m170) REVERT: G 144 GLU cc_start: 0.8365 (pt0) cc_final: 0.8002 (pt0) REVERT: G 183 PHE cc_start: 0.8020 (m-80) cc_final: 0.7678 (m-80) REVERT: G 197 PHE cc_start: 0.7632 (m-80) cc_final: 0.7128 (m-80) REVERT: H 84 GLU cc_start: 0.9465 (mm-30) cc_final: 0.9044 (mm-30) REVERT: H 85 LYS cc_start: 0.9469 (ptpp) cc_final: 0.9161 (pttm) REVERT: H 178 ARG cc_start: 0.7687 (ptp-170) cc_final: 0.7229 (tmm-80) REVERT: H 192 TYR cc_start: 0.8069 (OUTLIER) cc_final: 0.7338 (t80) REVERT: I 59 LYS cc_start: 0.8730 (ttmt) cc_final: 0.8314 (ttpt) REVERT: I 63 ILE cc_start: 0.8604 (mt) cc_final: 0.8309 (mt) REVERT: I 72 ARG cc_start: 0.9061 (ttp80) cc_final: 0.8577 (ttp80) REVERT: I 77 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8907 (tm-30) REVERT: I 123 MET cc_start: 0.6334 (tpp) cc_final: 0.6075 (tpp) REVERT: I 205 LYS cc_start: 0.7313 (ptmt) cc_final: 0.6667 (ptmt) REVERT: J 19 ARG cc_start: 0.8367 (ptm160) cc_final: 0.7697 (ptm-80) REVERT: J 49 TYR cc_start: 0.6786 (t80) cc_final: 0.6552 (t80) REVERT: J 63 MET cc_start: 0.8523 (tmm) cc_final: 0.7808 (tmm) REVERT: J 94 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8086 (t80) REVERT: J 96 GLN cc_start: 0.8322 (tm-30) cc_final: 0.7414 (tm-30) REVERT: J 120 HIS cc_start: 0.8731 (OUTLIER) cc_final: 0.8360 (m90) REVERT: J 121 ASN cc_start: 0.8995 (m-40) cc_final: 0.8512 (m-40) REVERT: K 1 MET cc_start: 0.9097 (OUTLIER) cc_final: 0.8740 (ttm) REVERT: K 11 HIS cc_start: 0.8710 (OUTLIER) cc_final: 0.8479 (t70) REVERT: K 44 ARG cc_start: 0.8432 (ttm-80) cc_final: 0.7375 (ttm-80) REVERT: K 78 PHE cc_start: 0.8619 (m-10) cc_final: 0.8258 (m-80) REVERT: K 80 PHE cc_start: 0.7718 (m-80) cc_final: 0.7411 (m-80) REVERT: L 22 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8621 (mm) REVERT: L 100 MET cc_start: 0.8757 (ptp) cc_final: 0.8200 (ptt) REVERT: L 105 GLU cc_start: 0.9121 (tm-30) cc_final: 0.8845 (tm-30) REVERT: L 115 MET cc_start: 0.8479 (mmm) cc_final: 0.7982 (mmm) REVERT: L 143 MET cc_start: 0.8486 (mmm) cc_final: 0.8272 (mmm) REVERT: M 79 ARG cc_start: 0.7875 (ptm-80) cc_final: 0.7607 (ptm-80) REVERT: M 86 LYS cc_start: 0.7891 (mmmt) cc_final: 0.7538 (mmmt) REVERT: M 113 ARG cc_start: 0.8964 (ttm110) cc_final: 0.8189 (ttm170) REVERT: M 116 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7811 (tpp80) REVERT: N 31 GLN cc_start: 0.8708 (mp10) cc_final: 0.8449 (mp10) REVERT: N 37 TYR cc_start: 0.8986 (t80) cc_final: 0.8771 (t80) REVERT: N 96 GLU cc_start: 0.9314 (pp20) cc_final: 0.9027 (tp30) REVERT: O 56 HIS cc_start: 0.6557 (t-90) cc_final: 0.6309 (t-90) REVERT: P 63 GLN cc_start: 0.9093 (tt0) cc_final: 0.8681 (mt0) REVERT: P 75 GLU cc_start: 0.9088 (mp0) cc_final: 0.8640 (mp0) REVERT: P 109 ILE cc_start: 0.8909 (OUTLIER) cc_final: 0.8618 (mm) REVERT: Q 28 GLN cc_start: 0.8915 (mp10) cc_final: 0.7996 (mp10) REVERT: Q 55 ARG cc_start: 0.7502 (ttm110) cc_final: 0.6823 (ptp90) REVERT: Q 56 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7833 (mm) REVERT: Q 71 HIS cc_start: 0.8185 (p90) cc_final: 0.7648 (p90) REVERT: Q 110 LYS cc_start: 0.8783 (mmtm) cc_final: 0.8460 (mmtm) REVERT: Q 119 LYS cc_start: 0.8785 (mmmt) cc_final: 0.8583 (mmmt) REVERT: R 51 GLN cc_start: 0.9358 (pt0) cc_final: 0.8988 (pp30) REVERT: S 12 ARG cc_start: 0.6984 (mtp85) cc_final: 0.6783 (mtp85) REVERT: S 30 ILE cc_start: 0.9052 (OUTLIER) cc_final: 0.8848 (tp) REVERT: S 41 TRP cc_start: 0.6634 (OUTLIER) cc_final: 0.5999 (t60) REVERT: S 60 ARG cc_start: 0.5217 (tpt170) cc_final: 0.5017 (mmm160) REVERT: S 68 ARG cc_start: 0.7509 (mtm110) cc_final: 0.7211 (mtm180) REVERT: S 73 LEU cc_start: 0.7319 (tp) cc_final: 0.6828 (mm) REVERT: T 35 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8657 (mp) REVERT: T 72 LYS cc_start: 0.9041 (mmmm) cc_final: 0.8780 (mmmm) REVERT: U 5 ARG cc_start: 0.7446 (ptt180) cc_final: 0.7080 (ptt180) REVERT: U 13 LYS cc_start: 0.9148 (mmmm) cc_final: 0.8635 (mmtt) REVERT: U 17 TYR cc_start: 0.8070 (m-80) cc_final: 0.7591 (m-80) REVERT: U 56 ARG cc_start: 0.9099 (mmm160) cc_final: 0.8873 (mmm-85) REVERT: V 17 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8192 (tm-30) REVERT: V 19 SER cc_start: 0.8839 (t) cc_final: 0.8449 (m) REVERT: V 26 ARG cc_start: 0.8861 (ttt-90) cc_final: 0.8623 (ttt-90) REVERT: V 59 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.7756 (pt0) REVERT: V 68 LYS cc_start: 0.8943 (tttp) cc_final: 0.8645 (tttt) REVERT: V 79 GLU cc_start: 0.8216 (mp0) cc_final: 0.7906 (tm-30) REVERT: W 30 ASN cc_start: 0.8798 (t0) cc_final: 0.8349 (t0) REVERT: W 42 ARG cc_start: 0.8680 (ptm160) cc_final: 0.8353 (tmm-80) REVERT: X 13 HIS cc_start: 0.8896 (p90) cc_final: 0.7988 (p90) REVERT: X 15 LEU cc_start: 0.8843 (tp) cc_final: 0.8628 (tp) REVERT: X 16 LYS cc_start: 0.9250 (mmtt) cc_final: 0.8982 (mmtt) REVERT: X 17 LYS cc_start: 0.9373 (ttpt) cc_final: 0.8860 (ptpt) REVERT: X 31 ARG cc_start: 0.8383 (ttm-80) cc_final: 0.7966 (ttm-80) REVERT: Y 9 ARG cc_start: 0.8443 (mmt180) cc_final: 0.8066 (mmt90) REVERT: Y 53 MET cc_start: 0.9147 (ttp) cc_final: 0.8885 (ttm) REVERT: Y 55 PRO cc_start: 0.9064 (Cg_endo) cc_final: 0.8699 (Cg_exo) REVERT: Y 58 ASP cc_start: 0.8334 (OUTLIER) cc_final: 0.7449 (t70) REVERT: Y 59 ARG cc_start: 0.8112 (mtm-85) cc_final: 0.7821 (mtm-85) REVERT: Y 79 THR cc_start: 0.8990 (m) cc_final: 0.8702 (p) REVERT: Z 5 VAL cc_start: 0.6896 (m) cc_final: 0.6571 (m) REVERT: Z 33 ARG cc_start: 0.8824 (ptt90) cc_final: 0.8282 (ptt90) REVERT: Z 37 TYR cc_start: 0.7178 (m-80) cc_final: 0.6970 (m-80) REVERT: Z 65 ARG cc_start: 0.6024 (mpp-170) cc_final: 0.5625 (mpp80) REVERT: 8 113 MET cc_start: 0.8891 (ppp) cc_final: 0.8520 (ppp) REVERT: 8 253 LYS cc_start: 0.7640 (OUTLIER) cc_final: 0.7431 (mmtm) outliers start: 481 outliers final: 377 residues processed: 1911 average time/residue: 1.4563 time to fit residues: 4829.7278 Evaluate side-chains 2047 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1623 time to evaluate : 6.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 257 ARG Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 63 ASP Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 121 ILE Chi-restraints excluded: chain i residue 135 MET Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 58 TYR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 33 ILE 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 47 VAL Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 93 PHE Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 19 ARG Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 10 ARG Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 25 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 33 HIS Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 18 PHE Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 128 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain a residue 23 ILE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 331 PHE Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 341 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 652 optimal weight: 10.0000 chunk 421 optimal weight: 6.9990 chunk 629 optimal weight: 20.0000 chunk 317 optimal weight: 9.9990 chunk 207 optimal weight: 9.9990 chunk 204 optimal weight: 3.9990 chunk 670 optimal weight: 10.0000 chunk 718 optimal weight: 10.0000 chunk 521 optimal weight: 6.9990 chunk 98 optimal weight: 9.9990 chunk 828 optimal weight: 0.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 138 GLN k 5 GLN k 29 HIS m 3 GLN ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 31 GLN ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 90 HIS ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8284 moved from start: 0.4701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 166186 Z= 0.300 Angle : 0.704 12.438 248224 Z= 0.358 Chirality : 0.039 0.380 31697 Planarity : 0.005 0.081 13602 Dihedral : 23.712 177.787 82198 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 22.89 Ramachandran Plot: Outliers : 0.22 % Allowed : 10.68 % Favored : 89.09 % Rotamer: Outliers : 8.01 % Allowed : 27.79 % Favored : 64.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.59 (0.10), residues: 6290 helix: -0.73 (0.12), residues: 1926 sheet: -1.82 (0.16), residues: 1026 loop : -2.32 (0.10), residues: 3338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP S 41 HIS 0.013 0.002 HIS I 197 PHE 0.056 0.002 PHE D 18 TYR 0.030 0.002 TYR b 102 ARG 0.013 0.001 ARG K 45 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2112 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 1694 time to evaluate : 6.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 23 LEU cc_start: 0.8693 (mt) cc_final: 0.7897 (tt) REVERT: b 57 HIS cc_start: 0.8985 (t-90) cc_final: 0.8563 (t70) REVERT: b 67 LYS cc_start: 0.8467 (tttt) cc_final: 0.7983 (tppt) REVERT: b 90 ILE cc_start: 0.8695 (pp) cc_final: 0.8434 (pp) REVERT: b 99 GLU cc_start: 0.8300 (tp30) cc_final: 0.7936 (tp30) REVERT: b 114 GLN cc_start: 0.6101 (tm-30) cc_final: 0.5840 (tm-30) REVERT: b 123 ILE cc_start: 0.8920 (mm) cc_final: 0.8564 (tp) REVERT: b 132 ARG cc_start: 0.7863 (ttp-110) cc_final: 0.7655 (ttp-110) REVERT: b 152 GLN cc_start: 0.8391 (mm-40) cc_final: 0.7907 (mm-40) REVERT: c 35 THR cc_start: 0.8916 (p) cc_final: 0.8365 (t) REVERT: c 36 GLN cc_start: 0.8752 (tt0) cc_final: 0.7884 (pt0) REVERT: c 49 GLN cc_start: 0.8278 (tt0) cc_final: 0.7012 (tt0) REVERT: c 64 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8556 (mm-30) REVERT: c 118 PHE cc_start: 0.8547 (t80) cc_final: 0.8203 (t80) REVERT: c 161 MET cc_start: 0.8785 (ppp) cc_final: 0.7915 (ppp) REVERT: c 184 ARG cc_start: 0.8279 (mtt180) cc_final: 0.7839 (mtp85) REVERT: d 29 HIS cc_start: 0.8583 (t-90) cc_final: 0.8356 (t-170) REVERT: d 30 GLN cc_start: 0.8455 (OUTLIER) cc_final: 0.8141 (tt0) REVERT: d 69 ARG cc_start: 0.8938 (ptp-170) cc_final: 0.8676 (mtm-85) REVERT: d 154 ASP cc_start: 0.8004 (OUTLIER) cc_final: 0.7183 (p0) REVERT: d 163 ASN cc_start: 0.7457 (t0) cc_final: 0.6856 (t0) REVERT: e 7 TYR cc_start: 0.8829 (t80) cc_final: 0.8591 (t80) REVERT: e 16 MET cc_start: 0.9086 (mmt) cc_final: 0.8846 (mmm) REVERT: e 56 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9150 (mm) REVERT: e 62 GLN cc_start: 0.8184 (pt0) cc_final: 0.7607 (pm20) REVERT: e 63 LYS cc_start: 0.8616 (tttt) cc_final: 0.8023 (tttm) REVERT: e 90 LEU cc_start: 0.8821 (tp) cc_final: 0.8071 (tp) REVERT: e 93 GLU cc_start: 0.8729 (pp20) cc_final: 0.8370 (pp20) REVERT: e 128 SER cc_start: 0.9241 (m) cc_final: 0.8466 (t) REVERT: e 129 MET cc_start: 0.8161 (tmm) cc_final: 0.7813 (tmm) REVERT: f 15 ASP cc_start: 0.8350 (m-30) cc_final: 0.8125 (m-30) REVERT: f 36 LEU cc_start: 0.8643 (tp) cc_final: 0.8004 (tp) REVERT: f 74 MET cc_start: 0.7766 (ptp) cc_final: 0.7556 (ptp) REVERT: f 94 ARG cc_start: 0.8721 (mtp-110) cc_final: 0.8223 (mmm160) REVERT: f 113 ASP cc_start: 0.8338 (m-30) cc_final: 0.8095 (m-30) REVERT: f 115 GLN cc_start: 0.7938 (tp40) cc_final: 0.7434 (tm-30) REVERT: f 146 ASP cc_start: 0.8705 (t70) cc_final: 0.8156 (t70) REVERT: f 165 ASP cc_start: 0.9074 (OUTLIER) cc_final: 0.8845 (m-30) REVERT: g 11 ASN cc_start: 0.8419 (t160) cc_final: 0.8117 (t0) REVERT: g 12 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8668 (pp) REVERT: g 18 GLN cc_start: 0.8706 (mm-40) cc_final: 0.8414 (mm-40) REVERT: g 98 ASP cc_start: 0.8805 (OUTLIER) cc_final: 0.8578 (p0) REVERT: h 1 MET cc_start: 0.4654 (ptp) cc_final: 0.4210 (ptp) REVERT: h 86 MET cc_start: 0.7403 (tpp) cc_final: 0.6656 (tpp) REVERT: i 16 MET cc_start: 0.6341 (OUTLIER) cc_final: 0.5201 (tmm) REVERT: i 93 ASN cc_start: 0.8209 (m-40) cc_final: 0.7790 (m110) REVERT: i 102 ARG cc_start: 0.9566 (mtp180) cc_final: 0.9241 (ptm160) REVERT: i 133 ARG cc_start: 0.9480 (ttm110) cc_final: 0.8508 (tmm160) REVERT: j 75 TYR cc_start: 0.8647 (OUTLIER) cc_final: 0.7319 (m-80) REVERT: j 91 GLU cc_start: 0.8082 (tp30) cc_final: 0.7833 (tp30) REVERT: j 131 ASN cc_start: 0.7894 (p0) cc_final: 0.7496 (p0) REVERT: k 59 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.7947 (mtmm) REVERT: k 88 ASN cc_start: 0.8999 (t0) cc_final: 0.8555 (t0) REVERT: k 108 ARG cc_start: 0.7649 (ttm-80) cc_final: 0.7138 (ttm-80) REVERT: l 58 TYR cc_start: 0.7974 (OUTLIER) cc_final: 0.7060 (p90) REVERT: l 69 ARG cc_start: 0.8531 (mmm-85) cc_final: 0.7804 (mmm-85) REVERT: m 9 PHE cc_start: 0.7758 (m-10) cc_final: 0.7523 (m-10) REVERT: m 40 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.7163 (ptt180) REVERT: m 60 GLN cc_start: 0.8197 (OUTLIER) cc_final: 0.7777 (pp30) REVERT: m 104 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7273 (mt-10) REVERT: m 105 MET cc_start: 0.7149 (ppp) cc_final: 0.6630 (ppp) REVERT: m 111 GLU cc_start: 0.8459 (tp30) cc_final: 0.7978 (tp30) REVERT: m 127 LYS cc_start: 0.8852 (ttmm) cc_final: 0.8632 (ttmm) REVERT: n 13 ASN cc_start: 0.9294 (p0) cc_final: 0.9074 (p0) REVERT: n 54 LEU cc_start: 0.9383 (tp) cc_final: 0.9092 (tt) REVERT: n 74 GLU cc_start: 0.7331 (pt0) cc_final: 0.7078 (pt0) REVERT: n 78 LYS cc_start: 0.8797 (ttmt) cc_final: 0.8397 (ttmt) REVERT: o 3 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8054 (tppp) REVERT: o 43 ASN cc_start: 0.7928 (p0) cc_final: 0.7685 (p0) REVERT: o 46 GLU cc_start: 0.8097 (pt0) cc_final: 0.7148 (mt-10) REVERT: o 68 LYS cc_start: 0.9281 (mttt) cc_final: 0.8927 (mttp) REVERT: o 76 LYS cc_start: 0.9233 (tttt) cc_final: 0.8722 (mmmm) REVERT: p 28 LYS cc_start: 0.8733 (mmtp) cc_final: 0.8528 (mmtm) REVERT: p 47 ILE cc_start: 0.9002 (OUTLIER) cc_final: 0.8711 (mt) REVERT: p 52 ARG cc_start: 0.8463 (ttm170) cc_final: 0.7915 (ttm110) REVERT: p 81 ASP cc_start: 0.8624 (OUTLIER) cc_final: 0.8248 (t70) REVERT: q 36 GLN cc_start: 0.7538 (OUTLIER) cc_final: 0.7116 (pm20) REVERT: q 77 LYS cc_start: 0.9064 (mtmt) cc_final: 0.8764 (mmtt) REVERT: r 40 MET cc_start: 0.8225 (tpp) cc_final: 0.7990 (tpp) REVERT: r 48 LYS cc_start: 0.8536 (pttp) cc_final: 0.8021 (pttp) REVERT: s 25 ARG cc_start: 0.8460 (ttm-80) cc_final: 0.8112 (ttm-80) REVERT: s 31 GLN cc_start: 0.8629 (mm110) cc_final: 0.8424 (mp-120) REVERT: s 36 LEU cc_start: 0.8837 (mp) cc_final: 0.8441 (mp) REVERT: s 52 GLU cc_start: 0.7017 (tm-30) cc_final: 0.6441 (tm-30) REVERT: t 9 LYS cc_start: 0.8712 (mmtp) cc_final: 0.8416 (mmmt) REVERT: t 24 MET cc_start: 0.8271 (tmm) cc_final: 0.8039 (tmm) REVERT: t 56 GLU cc_start: 0.8987 (tp30) cc_final: 0.8659 (tp30) REVERT: t 69 ARG cc_start: 0.8347 (mtp85) cc_final: 0.8145 (mtp85) REVERT: u 9 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7871 (mm-30) REVERT: u 13 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8763 (mm) REVERT: u 17 ASP cc_start: 0.8466 (m-30) cc_final: 0.8257 (m-30) REVERT: u 23 LYS cc_start: 0.8756 (ptpp) cc_final: 0.8494 (ptpp) REVERT: u 34 ILE cc_start: 0.9076 (mt) cc_final: 0.8374 (pt) REVERT: u 93 ARG cc_start: 0.7258 (ptp90) cc_final: 0.6985 (ptp90) REVERT: v 25 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8405 (mtpt) REVERT: v 34 LYS cc_start: 0.7406 (OUTLIER) cc_final: 0.6958 (mtmm) REVERT: v 73 LYS cc_start: 0.8860 (mttt) cc_final: 0.8253 (mmtp) REVERT: v 85 LYS cc_start: 0.8260 (ptpt) cc_final: 0.7943 (ttmt) REVERT: w 13 GLU cc_start: 0.7796 (pp20) cc_final: 0.7187 (pp20) REVERT: w 58 LYS cc_start: 0.8800 (mtpp) cc_final: 0.8562 (mtmm) REVERT: w 73 ARG cc_start: 0.7516 (mtt-85) cc_final: 0.7078 (mtt180) REVERT: w 74 LYS cc_start: 0.8306 (tttt) cc_final: 0.7823 (tttt) REVERT: x 53 LYS cc_start: 0.8803 (ttpt) cc_final: 0.8587 (ttpt) REVERT: x 67 LEU cc_start: 0.9171 (mp) cc_final: 0.8760 (tt) REVERT: y 1 MET cc_start: 0.8667 (ttp) cc_final: 0.7716 (ttp) REVERT: y 5 GLU cc_start: 0.8296 (mm-30) cc_final: 0.8066 (mm-30) REVERT: y 25 GLN cc_start: 0.8996 (tp40) cc_final: 0.8752 (tp40) REVERT: y 49 ASP cc_start: 0.9070 (m-30) cc_final: 0.8727 (t0) REVERT: y 59 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8844 (tm-30) REVERT: y 60 LYS cc_start: 0.9185 (ptmt) cc_final: 0.8858 (ptmt) REVERT: z 38 GLU cc_start: 0.7554 (pm20) cc_final: 0.7330 (pm20) REVERT: z 43 ILE cc_start: 0.8994 (mm) cc_final: 0.8731 (tp) REVERT: B 36 LYS cc_start: 0.8661 (mmtp) cc_final: 0.8291 (mmmt) REVERT: C 6 GLU cc_start: 0.8924 (pp20) cc_final: 0.8581 (pp20) REVERT: C 33 LEU cc_start: 0.8191 (mt) cc_final: 0.7727 (mp) REVERT: C 36 LYS cc_start: 0.8127 (ttpt) cc_final: 0.7517 (ttpt) REVERT: D 33 ARG cc_start: 0.8581 (mtm-85) cc_final: 0.7568 (mtm-85) REVERT: D 37 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7915 (tptp) REVERT: E 2 LYS cc_start: 0.8885 (mtmt) cc_final: 0.8592 (mtmm) REVERT: E 28 LEU cc_start: 0.9233 (tp) cc_final: 0.8687 (tt) REVERT: F 1 MET cc_start: 0.6733 (ptt) cc_final: 0.6060 (ptm) REVERT: F 30 GLU cc_start: 0.6670 (tt0) cc_final: 0.6460 (mt-10) REVERT: G 25 LYS cc_start: 0.8844 (mttt) cc_final: 0.8436 (mptt) REVERT: G 26 MET cc_start: 0.8536 (mmm) cc_final: 0.7783 (mtt) REVERT: G 49 PHE cc_start: 0.9052 (OUTLIER) cc_final: 0.8643 (t80) REVERT: G 92 ASN cc_start: 0.9065 (p0) cc_final: 0.8332 (p0) REVERT: G 93 HIS cc_start: 0.8365 (m170) cc_final: 0.7873 (m170) REVERT: G 107 ARG cc_start: 0.8696 (ptp-170) cc_final: 0.8067 (ptp-110) REVERT: G 136 ARG cc_start: 0.7760 (ptm160) cc_final: 0.7112 (ptp-170) REVERT: G 144 GLU cc_start: 0.8376 (pt0) cc_final: 0.8020 (pt0) REVERT: G 183 PHE cc_start: 0.7986 (m-80) cc_final: 0.7680 (m-80) REVERT: G 197 PHE cc_start: 0.7462 (m-80) cc_final: 0.6945 (m-80) REVERT: H 84 GLU cc_start: 0.9446 (mm-30) cc_final: 0.9012 (mm-30) REVERT: H 85 LYS cc_start: 0.9443 (ptpp) cc_final: 0.9127 (pttm) REVERT: H 178 ARG cc_start: 0.7532 (ptp-170) cc_final: 0.7085 (tmm-80) REVERT: H 189 HIS cc_start: 0.8199 (m90) cc_final: 0.7828 (m90) REVERT: H 192 TYR cc_start: 0.8047 (OUTLIER) cc_final: 0.7327 (t80) REVERT: I 71 PHE cc_start: 0.9394 (t80) cc_final: 0.9177 (t80) REVERT: I 72 ARG cc_start: 0.9053 (ttp80) cc_final: 0.8604 (ttp80) REVERT: I 77 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8850 (tm-30) REVERT: J 19 ARG cc_start: 0.8354 (ptm160) cc_final: 0.7672 (ptm-80) REVERT: J 49 TYR cc_start: 0.6722 (t80) cc_final: 0.6489 (t80) REVERT: J 63 MET cc_start: 0.8452 (tmm) cc_final: 0.7852 (tmm) REVERT: J 96 GLN cc_start: 0.8317 (tm-30) cc_final: 0.7380 (tm-30) REVERT: J 155 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8364 (ptmt) REVERT: K 1 MET cc_start: 0.9108 (OUTLIER) cc_final: 0.8777 (ttm) REVERT: K 9 MET cc_start: 0.8797 (mtm) cc_final: 0.6807 (mpp) REVERT: K 11 HIS cc_start: 0.8820 (OUTLIER) cc_final: 0.8551 (t-90) REVERT: K 44 ARG cc_start: 0.8435 (ttm-80) cc_final: 0.7510 (ttm-80) REVERT: K 80 PHE cc_start: 0.7448 (m-80) cc_final: 0.6965 (m-80) REVERT: L 22 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8605 (mm) REVERT: L 26 VAL cc_start: 0.7997 (t) cc_final: 0.7753 (t) REVERT: L 41 ILE cc_start: 0.8090 (pt) cc_final: 0.7879 (tp) REVERT: L 100 MET cc_start: 0.8737 (ptp) cc_final: 0.8435 (ptp) REVERT: L 105 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8843 (tm-30) REVERT: L 115 MET cc_start: 0.8628 (mmm) cc_final: 0.8209 (mmm) REVERT: L 143 MET cc_start: 0.8400 (mmm) cc_final: 0.8093 (mmm) REVERT: M 93 LYS cc_start: 0.9166 (mmtt) cc_final: 0.8861 (mmtm) REVERT: M 98 LEU cc_start: 0.8968 (mp) cc_final: 0.8601 (mt) REVERT: M 113 ARG cc_start: 0.8951 (ttm110) cc_final: 0.8620 (ttm170) REVERT: M 116 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7627 (tpp80) REVERT: N 31 GLN cc_start: 0.8725 (mp10) cc_final: 0.8406 (mp10) REVERT: N 51 LEU cc_start: 0.9523 (mm) cc_final: 0.9128 (tp) REVERT: N 96 GLU cc_start: 0.9254 (pp20) cc_final: 0.9008 (tp30) REVERT: O 56 HIS cc_start: 0.6402 (t-90) cc_final: 0.6113 (t-90) REVERT: P 60 PHE cc_start: 0.8964 (t80) cc_final: 0.8035 (t80) REVERT: P 63 GLN cc_start: 0.9093 (tt0) cc_final: 0.8784 (mt0) REVERT: P 109 ILE cc_start: 0.8830 (OUTLIER) cc_final: 0.8554 (mm) REVERT: Q 28 GLN cc_start: 0.8839 (mp10) cc_final: 0.7926 (mp10) REVERT: Q 45 ASN cc_start: 0.6714 (m-40) cc_final: 0.6372 (m-40) REVERT: Q 56 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7643 (mm) REVERT: Q 71 HIS cc_start: 0.7953 (p90) cc_final: 0.7600 (p90) REVERT: Q 87 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7235 (tptm) REVERT: R 51 GLN cc_start: 0.9390 (pt0) cc_final: 0.9063 (pp30) REVERT: S 30 ILE cc_start: 0.8954 (OUTLIER) cc_final: 0.8572 (tp) REVERT: S 40 ARG cc_start: 0.4218 (ttt180) cc_final: 0.3813 (mtp180) REVERT: S 41 TRP cc_start: 0.6681 (OUTLIER) cc_final: 0.6100 (t60) REVERT: S 73 LEU cc_start: 0.7298 (tp) cc_final: 0.6852 (mm) REVERT: S 84 ARG cc_start: 0.6531 (OUTLIER) cc_final: 0.6091 (ttm-80) REVERT: T 35 ILE cc_start: 0.8879 (OUTLIER) cc_final: 0.8612 (mp) REVERT: T 72 LYS cc_start: 0.9019 (mmmm) cc_final: 0.8562 (mmmm) REVERT: U 5 ARG cc_start: 0.7491 (ptt180) cc_final: 0.7152 (ptt180) REVERT: U 13 LYS cc_start: 0.9140 (mmmm) cc_final: 0.8800 (mptt) REVERT: U 17 TYR cc_start: 0.7956 (m-80) cc_final: 0.7526 (m-80) REVERT: U 56 ARG cc_start: 0.9048 (mmm160) cc_final: 0.8830 (mmm-85) REVERT: V 19 SER cc_start: 0.8806 (t) cc_final: 0.8483 (m) REVERT: V 59 GLU cc_start: 0.8288 (pt0) cc_final: 0.7817 (pt0) REVERT: V 68 LYS cc_start: 0.9008 (tttp) cc_final: 0.8726 (tttt) REVERT: V 76 ARG cc_start: 0.7996 (tmm-80) cc_final: 0.7746 (tmm-80) REVERT: V 79 GLU cc_start: 0.8383 (mp0) cc_final: 0.7976 (tm-30) REVERT: W 30 ASN cc_start: 0.8775 (t0) cc_final: 0.8077 (t0) REVERT: W 42 ARG cc_start: 0.8685 (ptm160) cc_final: 0.8396 (tmm-80) REVERT: W 60 ARG cc_start: 0.8132 (mtt-85) cc_final: 0.7931 (mtt-85) REVERT: X 13 HIS cc_start: 0.8840 (p90) cc_final: 0.7921 (p90) REVERT: X 15 LEU cc_start: 0.8793 (tp) cc_final: 0.8537 (tp) REVERT: X 16 LYS cc_start: 0.9252 (mmtt) cc_final: 0.8965 (mmtt) REVERT: X 17 LYS cc_start: 0.9398 (ttpt) cc_final: 0.8886 (ptpt) REVERT: X 31 ARG cc_start: 0.8299 (ttm-80) cc_final: 0.7889 (ttm-80) REVERT: Y 9 ARG cc_start: 0.8475 (mmt180) cc_final: 0.8129 (mmt90) REVERT: Y 55 PRO cc_start: 0.8992 (Cg_endo) cc_final: 0.8451 (Cg_exo) REVERT: Y 56 ILE cc_start: 0.9139 (mp) cc_final: 0.8762 (pt) REVERT: Y 58 ASP cc_start: 0.8327 (OUTLIER) cc_final: 0.7773 (t70) REVERT: Y 59 ARG cc_start: 0.7958 (mtm-85) cc_final: 0.7616 (mtm-85) REVERT: Y 79 THR cc_start: 0.8936 (m) cc_final: 0.8631 (p) REVERT: Z 5 VAL cc_start: 0.6649 (m) cc_final: 0.6404 (m) REVERT: Z 37 TYR cc_start: 0.7165 (m-80) cc_final: 0.6930 (m-80) REVERT: Z 65 ARG cc_start: 0.6165 (mpp-170) cc_final: 0.5789 (mpp80) REVERT: 8 113 MET cc_start: 0.8800 (ppp) cc_final: 0.8505 (ppp) outliers start: 418 outliers final: 328 residues processed: 1907 average time/residue: 1.4342 time to fit residues: 4712.6454 Evaluate side-chains 2001 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1638 time to evaluate : 6.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 121 THR Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 14 GLU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 58 TYR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 31 GLN Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 33 HIS Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 150 GLU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 128 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain a residue 23 ILE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 180 GLU Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 360 VAL Chi-restraints excluded: chain 8 residue 367 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 959 optimal weight: 10.0000 chunk 1010 optimal weight: 10.0000 chunk 921 optimal weight: 10.0000 chunk 982 optimal weight: 10.0000 chunk 1009 optimal weight: 10.0000 chunk 591 optimal weight: 10.0000 chunk 428 optimal weight: 4.9990 chunk 771 optimal weight: 10.0000 chunk 301 optimal weight: 5.9990 chunk 887 optimal weight: 20.0000 chunk 929 optimal weight: 10.0000 overall best weight: 8.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8306 moved from start: 0.4803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.097 166186 Z= 0.402 Angle : 0.773 15.654 248224 Z= 0.390 Chirality : 0.042 0.373 31697 Planarity : 0.006 0.080 13602 Dihedral : 23.738 177.399 82198 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 25.68 Ramachandran Plot: Outliers : 0.21 % Allowed : 12.23 % Favored : 87.57 % Rotamer: Outliers : 7.99 % Allowed : 28.38 % Favored : 63.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 6290 helix: -0.79 (0.11), residues: 1911 sheet: -1.85 (0.16), residues: 1050 loop : -2.35 (0.10), residues: 3329 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP S 41 HIS 0.014 0.002 HIS I 197 PHE 0.057 0.003 PHE g 46 TYR 0.034 0.002 TYR G 212 ARG 0.015 0.001 ARG j 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2064 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 1647 time to evaluate : 6.533 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 23 LEU cc_start: 0.8696 (mt) cc_final: 0.7406 (pt) REVERT: b 57 HIS cc_start: 0.9016 (t-90) cc_final: 0.8350 (t-170) REVERT: b 67 LYS cc_start: 0.8496 (tttt) cc_final: 0.8008 (tppt) REVERT: b 90 ILE cc_start: 0.8761 (pp) cc_final: 0.8493 (pp) REVERT: b 99 GLU cc_start: 0.8381 (tp30) cc_final: 0.7951 (tp30) REVERT: b 114 GLN cc_start: 0.6186 (tm-30) cc_final: 0.5882 (tm-30) REVERT: b 132 ARG cc_start: 0.7824 (ttp-110) cc_final: 0.7601 (ttp-110) REVERT: b 152 GLN cc_start: 0.8457 (mm-40) cc_final: 0.7989 (mm-40) REVERT: b 257 ARG cc_start: 0.7763 (OUTLIER) cc_final: 0.7362 (tpt90) REVERT: c 35 THR cc_start: 0.8997 (p) cc_final: 0.8461 (t) REVERT: c 36 GLN cc_start: 0.8802 (tt0) cc_final: 0.7891 (pt0) REVERT: c 49 GLN cc_start: 0.8214 (tt0) cc_final: 0.6947 (tt0) REVERT: c 64 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8608 (mm-30) REVERT: c 86 GLU cc_start: 0.7721 (pm20) cc_final: 0.7441 (pm20) REVERT: c 118 PHE cc_start: 0.8612 (t80) cc_final: 0.8263 (t80) REVERT: c 161 MET cc_start: 0.8854 (ppp) cc_final: 0.7972 (ppp) REVERT: c 184 ARG cc_start: 0.8252 (mtt180) cc_final: 0.7761 (mtp85) REVERT: d 29 HIS cc_start: 0.8628 (t-90) cc_final: 0.8388 (t-170) REVERT: d 30 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.8141 (tt0) REVERT: d 69 ARG cc_start: 0.8917 (ptp-170) cc_final: 0.8716 (mtm-85) REVERT: d 154 ASP cc_start: 0.8128 (OUTLIER) cc_final: 0.7332 (p0) REVERT: d 163 ASN cc_start: 0.7460 (t0) cc_final: 0.6814 (t0) REVERT: d 171 ASP cc_start: 0.8710 (OUTLIER) cc_final: 0.8461 (m-30) REVERT: e 7 TYR cc_start: 0.8876 (t80) cc_final: 0.8643 (t80) REVERT: e 16 MET cc_start: 0.9109 (mmt) cc_final: 0.8868 (mmm) REVERT: e 62 GLN cc_start: 0.8144 (pt0) cc_final: 0.7319 (pm20) REVERT: e 90 LEU cc_start: 0.8870 (tp) cc_final: 0.8178 (tp) REVERT: e 93 GLU cc_start: 0.8747 (pp20) cc_final: 0.8445 (pp20) REVERT: e 128 SER cc_start: 0.9251 (m) cc_final: 0.8500 (t) REVERT: e 129 MET cc_start: 0.8185 (tmm) cc_final: 0.7828 (tmm) REVERT: f 15 ASP cc_start: 0.8372 (m-30) cc_final: 0.8140 (m-30) REVERT: f 36 LEU cc_start: 0.8651 (tp) cc_final: 0.8017 (tp) REVERT: f 74 MET cc_start: 0.7768 (ptp) cc_final: 0.7567 (ptp) REVERT: f 94 ARG cc_start: 0.8774 (mtp-110) cc_final: 0.8300 (mmm160) REVERT: f 113 ASP cc_start: 0.8224 (m-30) cc_final: 0.8022 (m-30) REVERT: f 115 GLN cc_start: 0.7953 (tp40) cc_final: 0.7397 (tm-30) REVERT: f 146 ASP cc_start: 0.8770 (t70) cc_final: 0.8246 (t70) REVERT: f 165 ASP cc_start: 0.9111 (OUTLIER) cc_final: 0.8871 (m-30) REVERT: g 11 ASN cc_start: 0.8556 (t160) cc_final: 0.8327 (t0) REVERT: g 12 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8687 (pp) REVERT: g 18 GLN cc_start: 0.8705 (mm-40) cc_final: 0.8406 (mm-40) REVERT: g 98 ASP cc_start: 0.8827 (OUTLIER) cc_final: 0.8597 (p0) REVERT: h 1 MET cc_start: 0.4767 (ptp) cc_final: 0.3757 (ptp) REVERT: i 16 MET cc_start: 0.6359 (OUTLIER) cc_final: 0.5212 (tmm) REVERT: i 93 ASN cc_start: 0.8294 (m-40) cc_final: 0.7672 (m110) REVERT: i 102 ARG cc_start: 0.9566 (mtp180) cc_final: 0.9274 (ptm160) REVERT: i 116 MET cc_start: 0.3552 (tpp) cc_final: 0.2354 (tmm) REVERT: i 133 ARG cc_start: 0.9509 (ttm110) cc_final: 0.8498 (ttp80) REVERT: j 75 TYR cc_start: 0.8700 (OUTLIER) cc_final: 0.7398 (m-80) REVERT: j 91 GLU cc_start: 0.8107 (tp30) cc_final: 0.7842 (tp30) REVERT: j 131 ASN cc_start: 0.7992 (p0) cc_final: 0.7586 (p0) REVERT: k 59 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.7983 (mtmm) REVERT: k 88 ASN cc_start: 0.9019 (t0) cc_final: 0.8622 (t0) REVERT: k 95 ILE cc_start: 0.9332 (tp) cc_final: 0.9126 (tp) REVERT: l 58 TYR cc_start: 0.8040 (OUTLIER) cc_final: 0.7119 (p90) REVERT: m 40 ARG cc_start: 0.7889 (OUTLIER) cc_final: 0.7312 (ptt180) REVERT: m 60 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7815 (pp30) REVERT: m 104 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7294 (mt-10) REVERT: m 105 MET cc_start: 0.7178 (ppp) cc_final: 0.6701 (ppp) REVERT: m 111 GLU cc_start: 0.8492 (tp30) cc_final: 0.7999 (tp30) REVERT: m 127 LYS cc_start: 0.8887 (ttmm) cc_final: 0.8669 (ttmm) REVERT: n 13 ASN cc_start: 0.9316 (p0) cc_final: 0.9083 (p0) REVERT: n 54 LEU cc_start: 0.9431 (tp) cc_final: 0.9153 (tt) REVERT: n 74 GLU cc_start: 0.7369 (pt0) cc_final: 0.7112 (pt0) REVERT: n 78 LYS cc_start: 0.8817 (ttmt) cc_final: 0.8407 (ttmt) REVERT: o 3 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8109 (tppp) REVERT: o 46 GLU cc_start: 0.8246 (pt0) cc_final: 0.7141 (mt-10) REVERT: o 68 LYS cc_start: 0.9300 (mttt) cc_final: 0.8944 (mttp) REVERT: o 76 LYS cc_start: 0.9229 (tttt) cc_final: 0.8704 (mmmm) REVERT: p 47 ILE cc_start: 0.9037 (OUTLIER) cc_final: 0.8725 (mt) REVERT: p 52 ARG cc_start: 0.8507 (ttm170) cc_final: 0.7901 (ttm110) REVERT: p 81 ASP cc_start: 0.8563 (OUTLIER) cc_final: 0.8130 (t70) REVERT: p 105 LYS cc_start: 0.8708 (tppt) cc_final: 0.8178 (tppt) REVERT: q 36 GLN cc_start: 0.7622 (OUTLIER) cc_final: 0.7212 (pm20) REVERT: q 77 LYS cc_start: 0.9082 (mtmt) cc_final: 0.8763 (mmtt) REVERT: r 48 LYS cc_start: 0.8579 (pttp) cc_final: 0.8101 (pttp) REVERT: r 89 HIS cc_start: 0.7842 (t-90) cc_final: 0.7555 (t-90) REVERT: s 25 ARG cc_start: 0.8494 (ttm-80) cc_final: 0.8125 (ttm-80) REVERT: s 31 GLN cc_start: 0.8625 (mm110) cc_final: 0.8419 (mp-120) REVERT: s 36 LEU cc_start: 0.8849 (mp) cc_final: 0.8461 (mp) REVERT: s 52 GLU cc_start: 0.7084 (tm-30) cc_final: 0.6518 (tm-30) REVERT: t 9 LYS cc_start: 0.8781 (mmtp) cc_final: 0.8506 (mmmt) REVERT: t 56 GLU cc_start: 0.9004 (tp30) cc_final: 0.8671 (tp30) REVERT: t 69 ARG cc_start: 0.8310 (mtp85) cc_final: 0.8087 (mtp85) REVERT: u 9 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7845 (mm-30) REVERT: u 17 ASP cc_start: 0.8446 (m-30) cc_final: 0.8241 (m-30) REVERT: u 23 LYS cc_start: 0.8768 (ptpp) cc_final: 0.8464 (ptpp) REVERT: u 93 ARG cc_start: 0.7277 (ptp90) cc_final: 0.7027 (ptp-170) REVERT: v 34 LYS cc_start: 0.7427 (OUTLIER) cc_final: 0.6966 (mtmm) REVERT: v 85 LYS cc_start: 0.8269 (ptpt) cc_final: 0.7977 (ttmt) REVERT: w 10 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.7996 (mtm-85) REVERT: w 13 GLU cc_start: 0.7879 (pp20) cc_final: 0.7182 (pp20) REVERT: w 58 LYS cc_start: 0.8842 (mtpp) cc_final: 0.8594 (mtmm) REVERT: w 73 ARG cc_start: 0.7687 (mtt-85) cc_final: 0.7215 (mtt180) REVERT: w 74 LYS cc_start: 0.8324 (tttt) cc_final: 0.7835 (tttt) REVERT: x 67 LEU cc_start: 0.9206 (mp) cc_final: 0.8788 (tt) REVERT: y 1 MET cc_start: 0.8699 (ttp) cc_final: 0.8302 (ttp) REVERT: y 5 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8152 (mm-30) REVERT: y 31 GLN cc_start: 0.9151 (mt0) cc_final: 0.8434 (mp10) REVERT: y 38 GLN cc_start: 0.7998 (tp40) cc_final: 0.7541 (tp-100) REVERT: y 39 GLN cc_start: 0.9202 (mt0) cc_final: 0.8549 (mm-40) REVERT: y 59 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8998 (tm-30) REVERT: y 60 LYS cc_start: 0.9184 (ptmt) cc_final: 0.8854 (ptmt) REVERT: z 43 ILE cc_start: 0.9006 (mm) cc_final: 0.8763 (tp) REVERT: C 6 GLU cc_start: 0.8923 (pp20) cc_final: 0.8572 (pp20) REVERT: C 33 LEU cc_start: 0.8190 (mt) cc_final: 0.7712 (mp) REVERT: C 36 LYS cc_start: 0.8177 (ttpt) cc_final: 0.7592 (ttpt) REVERT: D 37 LYS cc_start: 0.8257 (OUTLIER) cc_final: 0.7967 (tptp) REVERT: E 2 LYS cc_start: 0.8891 (mtmt) cc_final: 0.8592 (mtmm) REVERT: E 28 LEU cc_start: 0.9268 (tp) cc_final: 0.8734 (tt) REVERT: F 1 MET cc_start: 0.6842 (ptt) cc_final: 0.6311 (ptm) REVERT: F 30 GLU cc_start: 0.6736 (tt0) cc_final: 0.6406 (mt-10) REVERT: F 34 LYS cc_start: 0.7506 (tttt) cc_final: 0.6279 (mptt) REVERT: G 25 LYS cc_start: 0.8866 (mttt) cc_final: 0.8439 (mptt) REVERT: G 49 PHE cc_start: 0.9064 (OUTLIER) cc_final: 0.8652 (t80) REVERT: G 92 ASN cc_start: 0.9131 (p0) cc_final: 0.8486 (p0) REVERT: G 93 HIS cc_start: 0.8393 (m170) cc_final: 0.7914 (m170) REVERT: G 104 LYS cc_start: 0.8941 (mtmt) cc_final: 0.8667 (pttm) REVERT: G 144 GLU cc_start: 0.8363 (pt0) cc_final: 0.7988 (pt0) REVERT: G 183 PHE cc_start: 0.8012 (m-80) cc_final: 0.7652 (m-80) REVERT: G 197 PHE cc_start: 0.7581 (m-80) cc_final: 0.7125 (m-80) REVERT: H 84 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9042 (mm-30) REVERT: H 178 ARG cc_start: 0.7550 (ptp-170) cc_final: 0.7091 (tmm-80) REVERT: H 192 TYR cc_start: 0.8147 (OUTLIER) cc_final: 0.7456 (t80) REVERT: I 63 ILE cc_start: 0.8582 (mt) cc_final: 0.8309 (mt) REVERT: I 71 PHE cc_start: 0.9409 (t80) cc_final: 0.9201 (t80) REVERT: I 72 ARG cc_start: 0.9067 (ttp80) cc_final: 0.8612 (ttp80) REVERT: I 77 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8834 (tm-30) REVERT: I 205 LYS cc_start: 0.7247 (ptmt) cc_final: 0.6632 (ptmt) REVERT: J 19 ARG cc_start: 0.8368 (ptm160) cc_final: 0.7689 (ptm-80) REVERT: J 44 ARG cc_start: 0.8351 (mtp-110) cc_final: 0.8106 (mtm110) REVERT: J 49 TYR cc_start: 0.6836 (t80) cc_final: 0.6574 (t80) REVERT: J 94 PHE cc_start: 0.8465 (OUTLIER) cc_final: 0.8081 (t80) REVERT: J 96 GLN cc_start: 0.8310 (tm-30) cc_final: 0.7391 (tm-30) REVERT: K 1 MET cc_start: 0.9156 (OUTLIER) cc_final: 0.8758 (ttm) REVERT: K 9 MET cc_start: 0.8562 (mtm) cc_final: 0.6835 (mpp) REVERT: K 11 HIS cc_start: 0.8797 (OUTLIER) cc_final: 0.8481 (t-90) REVERT: K 21 MET cc_start: 0.8497 (ptp) cc_final: 0.8083 (ptp) REVERT: K 44 ARG cc_start: 0.8252 (ttm-80) cc_final: 0.7022 (ttm-80) REVERT: K 73 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8543 (tm-30) REVERT: K 80 PHE cc_start: 0.7518 (m-80) cc_final: 0.7150 (m-80) REVERT: K 92 THR cc_start: 0.7213 (OUTLIER) cc_final: 0.6972 (p) REVERT: L 22 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8635 (mm) REVERT: L 100 MET cc_start: 0.8864 (ptp) cc_final: 0.8582 (ptp) REVERT: L 105 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8829 (tm-30) REVERT: L 115 MET cc_start: 0.8503 (mmm) cc_final: 0.8033 (mmm) REVERT: L 143 MET cc_start: 0.8436 (mmm) cc_final: 0.8104 (mmm) REVERT: M 79 ARG cc_start: 0.7490 (ptm-80) cc_final: 0.7157 (ptm-80) REVERT: M 93 LYS cc_start: 0.9163 (mmtt) cc_final: 0.8906 (mmtm) REVERT: M 98 LEU cc_start: 0.9011 (mp) cc_final: 0.8666 (mt) REVERT: M 113 ARG cc_start: 0.8917 (ttm110) cc_final: 0.8512 (ttm170) REVERT: N 20 ILE cc_start: 0.8842 (tt) cc_final: 0.8606 (mp) REVERT: N 31 GLN cc_start: 0.8756 (mp10) cc_final: 0.8508 (mp10) REVERT: N 96 GLU cc_start: 0.9280 (pp20) cc_final: 0.9000 (tp30) REVERT: N 105 ARG cc_start: 0.7734 (tmt170) cc_final: 0.7060 (tmt170) REVERT: O 56 HIS cc_start: 0.6557 (t-90) cc_final: 0.6344 (t-90) REVERT: P 63 GLN cc_start: 0.9099 (tt0) cc_final: 0.8792 (mt0) REVERT: P 75 GLU cc_start: 0.9085 (mp0) cc_final: 0.8621 (mp0) REVERT: P 109 ILE cc_start: 0.8851 (OUTLIER) cc_final: 0.8494 (mm) REVERT: Q 28 GLN cc_start: 0.8871 (mp10) cc_final: 0.7943 (mp10) REVERT: Q 45 ASN cc_start: 0.6845 (m-40) cc_final: 0.6505 (m-40) REVERT: Q 56 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7676 (mm) REVERT: Q 71 HIS cc_start: 0.8194 (p90) cc_final: 0.7689 (p90) REVERT: Q 110 LYS cc_start: 0.8742 (mmtm) cc_final: 0.8482 (mmtm) REVERT: S 20 PHE cc_start: 0.5412 (OUTLIER) cc_final: 0.5200 (m-10) REVERT: S 30 ILE cc_start: 0.9040 (OUTLIER) cc_final: 0.8653 (tp) REVERT: S 40 ARG cc_start: 0.4247 (ttt180) cc_final: 0.3834 (mtp180) REVERT: S 41 TRP cc_start: 0.6685 (OUTLIER) cc_final: 0.6098 (t60) REVERT: S 68 ARG cc_start: 0.7475 (mtm110) cc_final: 0.7187 (mtm180) REVERT: S 73 LEU cc_start: 0.7447 (tp) cc_final: 0.6979 (mm) REVERT: S 84 ARG cc_start: 0.6368 (OUTLIER) cc_final: 0.6136 (ttm-80) REVERT: T 35 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8646 (mp) REVERT: T 72 LYS cc_start: 0.9040 (mmmm) cc_final: 0.8596 (mmmm) REVERT: U 5 ARG cc_start: 0.7543 (ptt180) cc_final: 0.7208 (ptt180) REVERT: U 13 LYS cc_start: 0.9141 (mmmm) cc_final: 0.8670 (mmtp) REVERT: U 17 TYR cc_start: 0.8021 (m-80) cc_final: 0.7603 (m-80) REVERT: U 56 ARG cc_start: 0.9074 (mmm160) cc_final: 0.8866 (mmm-85) REVERT: V 19 SER cc_start: 0.8836 (t) cc_final: 0.8593 (m) REVERT: V 42 LYS cc_start: 0.8748 (mmtp) cc_final: 0.8274 (mmmt) REVERT: V 59 GLU cc_start: 0.8263 (pt0) cc_final: 0.8028 (pt0) REVERT: V 68 LYS cc_start: 0.8975 (tttp) cc_final: 0.8700 (tttt) REVERT: V 79 GLU cc_start: 0.8464 (mp0) cc_final: 0.8045 (tm-30) REVERT: W 30 ASN cc_start: 0.8741 (t0) cc_final: 0.8118 (t0) REVERT: W 42 ARG cc_start: 0.8766 (ptm160) cc_final: 0.8359 (tmm-80) REVERT: W 60 ARG cc_start: 0.8159 (mtt-85) cc_final: 0.7713 (mtt90) REVERT: X 13 HIS cc_start: 0.8843 (p90) cc_final: 0.7914 (p90) REVERT: X 15 LEU cc_start: 0.8823 (tp) cc_final: 0.8579 (tp) REVERT: X 16 LYS cc_start: 0.9255 (mmtt) cc_final: 0.8965 (mmtt) REVERT: X 17 LYS cc_start: 0.9393 (ttpt) cc_final: 0.8885 (ptpt) REVERT: Y 9 ARG cc_start: 0.8434 (mmt180) cc_final: 0.8061 (mmt90) REVERT: Y 55 PRO cc_start: 0.9010 (Cg_endo) cc_final: 0.8188 (Cg_exo) REVERT: Y 56 ILE cc_start: 0.9104 (mp) cc_final: 0.8531 (mp) REVERT: Y 58 ASP cc_start: 0.8383 (OUTLIER) cc_final: 0.7797 (t70) REVERT: Y 59 ARG cc_start: 0.7959 (mtm-85) cc_final: 0.7309 (mtt-85) REVERT: Y 79 THR cc_start: 0.8945 (m) cc_final: 0.8642 (p) REVERT: Z 5 VAL cc_start: 0.6959 (m) cc_final: 0.6725 (m) REVERT: Z 37 TYR cc_start: 0.7183 (m-80) cc_final: 0.6938 (m-80) REVERT: Z 65 ARG cc_start: 0.6240 (mpp-170) cc_final: 0.5835 (mpp80) REVERT: 8 113 MET cc_start: 0.8819 (ppp) cc_final: 0.8539 (ppp) REVERT: 8 253 LYS cc_start: 0.7580 (OUTLIER) cc_final: 0.7286 (mmtm) outliers start: 417 outliers final: 345 residues processed: 1865 average time/residue: 1.3858 time to fit residues: 4451.9421 Evaluate side-chains 2011 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1630 time to evaluate : 6.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 257 ARG Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 14 GLU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 63 ASP Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 58 TYR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 27 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 10 ARG Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 22 LEU Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 33 HIS Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 18 PHE Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 128 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 150 GLU Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 128 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 23 ILE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 180 GLU Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 367 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 979 optimal weight: 10.0000 chunk 645 optimal weight: 10.0000 chunk 1039 optimal weight: 20.0000 chunk 634 optimal weight: 20.0000 chunk 492 optimal weight: 6.9990 chunk 722 optimal weight: 10.0000 chunk 1089 optimal weight: 6.9990 chunk 1003 optimal weight: 10.0000 chunk 867 optimal weight: 10.0000 chunk 90 optimal weight: 5.9990 chunk 670 optimal weight: 10.0000 overall best weight: 7.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 31 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.4893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 166186 Z= 0.392 Angle : 0.777 15.136 248224 Z= 0.391 Chirality : 0.042 0.348 31697 Planarity : 0.006 0.080 13602 Dihedral : 23.784 177.874 82198 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 25.85 Ramachandran Plot: Outliers : 0.19 % Allowed : 12.35 % Favored : 87.46 % Rotamer: Outliers : 7.74 % Allowed : 28.75 % Favored : 63.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.10), residues: 6290 helix: -0.82 (0.11), residues: 1915 sheet: -1.85 (0.16), residues: 1033 loop : -2.36 (0.10), residues: 3342 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP S 41 HIS 0.014 0.002 HIS I 197 PHE 0.073 0.003 PHE K 78 TYR 0.032 0.002 TYR b 102 ARG 0.012 0.001 ARG j 96 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12580 Ramachandran restraints generated. 6290 Oldfield, 0 Emsley, 6290 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2050 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1646 time to evaluate : 9.247 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 23 LEU cc_start: 0.8681 (mt) cc_final: 0.7378 (pt) REVERT: b 57 HIS cc_start: 0.9012 (t-90) cc_final: 0.8790 (t70) REVERT: b 67 LYS cc_start: 0.8507 (tttt) cc_final: 0.8029 (tppt) REVERT: b 90 ILE cc_start: 0.8753 (pp) cc_final: 0.8465 (pp) REVERT: b 99 GLU cc_start: 0.8410 (tp30) cc_final: 0.8008 (tp30) REVERT: b 114 GLN cc_start: 0.6162 (tm-30) cc_final: 0.5865 (tm-30) REVERT: b 152 GLN cc_start: 0.8446 (mm-40) cc_final: 0.7983 (mm-40) REVERT: b 257 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7480 (tpt90) REVERT: c 35 THR cc_start: 0.9015 (p) cc_final: 0.8484 (t) REVERT: c 36 GLN cc_start: 0.8792 (tt0) cc_final: 0.7765 (pt0) REVERT: c 49 GLN cc_start: 0.8226 (tt0) cc_final: 0.6961 (tt0) REVERT: c 64 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8666 (mm-30) REVERT: c 86 GLU cc_start: 0.7565 (pm20) cc_final: 0.7315 (pm20) REVERT: c 118 PHE cc_start: 0.8604 (t80) cc_final: 0.8259 (t80) REVERT: c 161 MET cc_start: 0.8920 (ppp) cc_final: 0.8061 (ppp) REVERT: c 184 ARG cc_start: 0.8203 (mtt180) cc_final: 0.7703 (mtp85) REVERT: d 29 HIS cc_start: 0.8630 (t-90) cc_final: 0.8395 (t-170) REVERT: d 30 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.8136 (tt0) REVERT: d 154 ASP cc_start: 0.8138 (OUTLIER) cc_final: 0.7333 (p0) REVERT: d 163 ASN cc_start: 0.7439 (t0) cc_final: 0.6835 (t0) REVERT: d 164 LEU cc_start: 0.7626 (OUTLIER) cc_final: 0.7332 (mp) REVERT: d 171 ASP cc_start: 0.8718 (OUTLIER) cc_final: 0.8472 (m-30) REVERT: e 7 TYR cc_start: 0.8872 (t80) cc_final: 0.8647 (t80) REVERT: e 16 MET cc_start: 0.9143 (mmt) cc_final: 0.8891 (mmm) REVERT: e 62 GLN cc_start: 0.8185 (pt0) cc_final: 0.7929 (pt0) REVERT: e 63 LYS cc_start: 0.8409 (tttt) cc_final: 0.7851 (tttm) REVERT: e 90 LEU cc_start: 0.8857 (tp) cc_final: 0.8581 (tp) REVERT: e 93 GLU cc_start: 0.8756 (pp20) cc_final: 0.8465 (pp20) REVERT: e 126 ASN cc_start: 0.8326 (m-40) cc_final: 0.7884 (t0) REVERT: e 128 SER cc_start: 0.9250 (m) cc_final: 0.8533 (t) REVERT: e 129 MET cc_start: 0.8189 (tmm) cc_final: 0.7830 (tmm) REVERT: f 15 ASP cc_start: 0.8387 (m-30) cc_final: 0.8154 (m-30) REVERT: f 36 LEU cc_start: 0.8684 (tp) cc_final: 0.8008 (tp) REVERT: f 115 GLN cc_start: 0.7936 (tp40) cc_final: 0.7295 (tm-30) REVERT: f 146 ASP cc_start: 0.8778 (t70) cc_final: 0.8277 (t70) REVERT: f 165 ASP cc_start: 0.9125 (OUTLIER) cc_final: 0.8883 (m-30) REVERT: g 11 ASN cc_start: 0.8569 (t160) cc_final: 0.8345 (t0) REVERT: g 12 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8686 (pp) REVERT: g 18 GLN cc_start: 0.8703 (mm-40) cc_final: 0.8402 (mm-40) REVERT: g 98 ASP cc_start: 0.8806 (OUTLIER) cc_final: 0.8588 (p0) REVERT: h 1 MET cc_start: 0.4914 (ptp) cc_final: 0.4372 (ptp) REVERT: h 86 MET cc_start: 0.7359 (tpp) cc_final: 0.6801 (tpp) REVERT: i 16 MET cc_start: 0.6373 (OUTLIER) cc_final: 0.5213 (tmm) REVERT: i 93 ASN cc_start: 0.8297 (m-40) cc_final: 0.7666 (m110) REVERT: i 133 ARG cc_start: 0.9512 (ttm110) cc_final: 0.8492 (ttp80) REVERT: j 75 TYR cc_start: 0.8688 (OUTLIER) cc_final: 0.7380 (m-80) REVERT: j 91 GLU cc_start: 0.8108 (tp30) cc_final: 0.7837 (tp30) REVERT: j 131 ASN cc_start: 0.8021 (p0) cc_final: 0.7617 (p0) REVERT: k 59 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.7989 (mtmm) REVERT: k 88 ASN cc_start: 0.9038 (t0) cc_final: 0.8646 (t0) REVERT: k 95 ILE cc_start: 0.9327 (tp) cc_final: 0.9107 (tp) REVERT: k 108 ARG cc_start: 0.7682 (ttm-80) cc_final: 0.6999 (ttm-80) REVERT: l 58 TYR cc_start: 0.8020 (OUTLIER) cc_final: 0.7108 (p90) REVERT: m 40 ARG cc_start: 0.7881 (OUTLIER) cc_final: 0.7281 (ptt180) REVERT: m 60 GLN cc_start: 0.8247 (OUTLIER) cc_final: 0.7824 (pp30) REVERT: m 104 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7271 (mt-10) REVERT: m 105 MET cc_start: 0.7162 (ppp) cc_final: 0.6643 (ppp) REVERT: m 111 GLU cc_start: 0.8476 (tp30) cc_final: 0.7984 (tp30) REVERT: m 127 LYS cc_start: 0.8872 (ttmm) cc_final: 0.8647 (ttmm) REVERT: n 13 ASN cc_start: 0.9314 (p0) cc_final: 0.9080 (p0) REVERT: n 54 LEU cc_start: 0.9409 (tp) cc_final: 0.9132 (tt) REVERT: n 74 GLU cc_start: 0.7437 (pt0) cc_final: 0.7194 (pt0) REVERT: n 78 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8389 (ttmt) REVERT: o 3 LYS cc_start: 0.8498 (OUTLIER) cc_final: 0.8162 (tppp) REVERT: o 36 TYR cc_start: 0.9124 (m-10) cc_final: 0.8595 (m-10) REVERT: o 46 GLU cc_start: 0.8136 (OUTLIER) cc_final: 0.7090 (mt-10) REVERT: o 68 LYS cc_start: 0.9309 (mttt) cc_final: 0.8942 (mttp) REVERT: o 76 LYS cc_start: 0.9237 (tttt) cc_final: 0.8729 (mmmm) REVERT: p 47 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8731 (mt) REVERT: p 52 ARG cc_start: 0.8513 (ttm170) cc_final: 0.7946 (ttm110) REVERT: p 81 ASP cc_start: 0.8563 (OUTLIER) cc_final: 0.8124 (t70) REVERT: p 105 LYS cc_start: 0.8768 (tppt) cc_final: 0.8298 (tppt) REVERT: q 36 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7191 (pm20) REVERT: q 77 LYS cc_start: 0.9091 (mtmt) cc_final: 0.8761 (mmtt) REVERT: r 40 MET cc_start: 0.8512 (tpp) cc_final: 0.7969 (tpp) REVERT: r 89 HIS cc_start: 0.7833 (t-90) cc_final: 0.7541 (t-90) REVERT: s 25 ARG cc_start: 0.8491 (ttm-80) cc_final: 0.8120 (ttm-80) REVERT: s 31 GLN cc_start: 0.8630 (mm110) cc_final: 0.8423 (mp-120) REVERT: s 36 LEU cc_start: 0.8849 (mp) cc_final: 0.8445 (mp) REVERT: s 52 GLU cc_start: 0.7165 (tm-30) cc_final: 0.6670 (tm-30) REVERT: t 9 LYS cc_start: 0.8673 (mmtp) cc_final: 0.8453 (mmmt) REVERT: t 56 GLU cc_start: 0.9005 (tp30) cc_final: 0.8685 (tp30) REVERT: t 69 ARG cc_start: 0.8318 (mtp85) cc_final: 0.8108 (mtp85) REVERT: u 9 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7868 (mm-30) REVERT: u 17 ASP cc_start: 0.8451 (m-30) cc_final: 0.8236 (m-30) REVERT: u 23 LYS cc_start: 0.8729 (ptpp) cc_final: 0.8377 (ptpp) REVERT: v 25 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8496 (mtpt) REVERT: v 34 LYS cc_start: 0.7472 (OUTLIER) cc_final: 0.7050 (mtmm) REVERT: v 50 MET cc_start: 0.8417 (tpt) cc_final: 0.8192 (tpp) REVERT: v 85 LYS cc_start: 0.8403 (ptpt) cc_final: 0.8090 (ttmt) REVERT: w 10 ARG cc_start: 0.8329 (OUTLIER) cc_final: 0.7984 (mtm-85) REVERT: w 13 GLU cc_start: 0.7879 (pp20) cc_final: 0.7182 (pp20) REVERT: w 58 LYS cc_start: 0.8799 (mtpp) cc_final: 0.8567 (mtmm) REVERT: w 73 ARG cc_start: 0.7690 (mtt-85) cc_final: 0.7218 (mtt180) REVERT: w 74 LYS cc_start: 0.8318 (tttt) cc_final: 0.7822 (tttt) REVERT: x 53 LYS cc_start: 0.8721 (ttpt) cc_final: 0.8314 (ttpt) REVERT: x 67 LEU cc_start: 0.9250 (mp) cc_final: 0.8814 (tt) REVERT: x 76 LYS cc_start: 0.8254 (mmtm) cc_final: 0.7951 (mmtm) REVERT: y 1 MET cc_start: 0.8580 (ttp) cc_final: 0.8126 (ttp) REVERT: y 5 GLU cc_start: 0.8358 (mm-30) cc_final: 0.8114 (mm-30) REVERT: y 59 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9015 (tm-30) REVERT: y 60 LYS cc_start: 0.9174 (ptmt) cc_final: 0.8841 (ptmt) REVERT: z 5 LYS cc_start: 0.8506 (mmmt) cc_final: 0.7472 (tptt) REVERT: z 43 ILE cc_start: 0.9011 (mm) cc_final: 0.8776 (tp) REVERT: C 6 GLU cc_start: 0.8928 (pp20) cc_final: 0.8578 (pp20) REVERT: C 33 LEU cc_start: 0.8201 (mt) cc_final: 0.7723 (mp) REVERT: C 36 LYS cc_start: 0.8174 (ttpt) cc_final: 0.7592 (ttpt) REVERT: D 37 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7610 (tptp) REVERT: E 2 LYS cc_start: 0.8886 (mtmt) cc_final: 0.8597 (mtmm) REVERT: E 28 LEU cc_start: 0.9266 (tp) cc_final: 0.8739 (tt) REVERT: F 1 MET cc_start: 0.6845 (ptt) cc_final: 0.6114 (ptm) REVERT: G 25 LYS cc_start: 0.8913 (mttt) cc_final: 0.8463 (mptt) REVERT: G 49 PHE cc_start: 0.9060 (OUTLIER) cc_final: 0.8649 (t80) REVERT: G 62 ARG cc_start: 0.8706 (mtm110) cc_final: 0.7655 (ptt-90) REVERT: G 92 ASN cc_start: 0.9132 (p0) cc_final: 0.8474 (p0) REVERT: G 93 HIS cc_start: 0.8368 (m170) cc_final: 0.7926 (m170) REVERT: G 144 GLU cc_start: 0.8353 (pt0) cc_final: 0.8003 (pt0) REVERT: G 183 PHE cc_start: 0.8020 (m-80) cc_final: 0.7686 (m-80) REVERT: G 197 PHE cc_start: 0.7435 (m-80) cc_final: 0.7032 (m-80) REVERT: G 207 ARG cc_start: 0.8939 (mtm110) cc_final: 0.8337 (ttp-110) REVERT: H 84 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9039 (mm-30) REVERT: H 178 ARG cc_start: 0.7398 (ptp-170) cc_final: 0.7009 (tmm-80) REVERT: H 192 TYR cc_start: 0.8144 (OUTLIER) cc_final: 0.7410 (t80) REVERT: I 68 GLU cc_start: 0.8486 (tt0) cc_final: 0.8096 (mt-10) REVERT: I 71 PHE cc_start: 0.9420 (t80) cc_final: 0.9195 (t80) REVERT: I 72 ARG cc_start: 0.9065 (ttp80) cc_final: 0.8607 (ttp80) REVERT: I 77 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8930 (tm-30) REVERT: I 104 MET cc_start: 0.7918 (tpp) cc_final: 0.7646 (tpt) REVERT: I 115 GLN cc_start: 0.8675 (tm-30) cc_final: 0.8141 (pp30) REVERT: J 19 ARG cc_start: 0.8370 (ptm160) cc_final: 0.7681 (ptm-80) REVERT: J 44 ARG cc_start: 0.8310 (mtp-110) cc_final: 0.8036 (mtm110) REVERT: J 49 TYR cc_start: 0.6849 (t80) cc_final: 0.6598 (t80) REVERT: J 94 PHE cc_start: 0.8440 (OUTLIER) cc_final: 0.8047 (t80) REVERT: J 96 GLN cc_start: 0.8265 (tm-30) cc_final: 0.7268 (tm-30) REVERT: J 155 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8318 (pttt) REVERT: K 9 MET cc_start: 0.8594 (mtm) cc_final: 0.6887 (mpp) REVERT: K 21 MET cc_start: 0.8529 (ptp) cc_final: 0.8224 (ptp) REVERT: K 44 ARG cc_start: 0.8228 (ttm-80) cc_final: 0.6985 (ttm-80) REVERT: K 69 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8188 (mm-30) REVERT: K 80 PHE cc_start: 0.7499 (m-80) cc_final: 0.7129 (m-80) REVERT: K 92 THR cc_start: 0.7189 (OUTLIER) cc_final: 0.6957 (p) REVERT: L 22 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8724 (mm) REVERT: L 100 MET cc_start: 0.8860 (ptp) cc_final: 0.8496 (ptt) REVERT: L 105 GLU cc_start: 0.9123 (tm-30) cc_final: 0.8842 (tm-30) REVERT: L 115 MET cc_start: 0.8653 (mmm) cc_final: 0.8237 (mmm) REVERT: L 143 MET cc_start: 0.8445 (mmm) cc_final: 0.8117 (mmm) REVERT: M 79 ARG cc_start: 0.7508 (ptm-80) cc_final: 0.7173 (ptm-80) REVERT: M 93 LYS cc_start: 0.9067 (mmtt) cc_final: 0.8852 (mmtm) REVERT: M 98 LEU cc_start: 0.9035 (mp) cc_final: 0.8694 (mt) REVERT: M 113 ARG cc_start: 0.8926 (ttm110) cc_final: 0.8499 (ttm170) REVERT: N 31 GLN cc_start: 0.8785 (mp10) cc_final: 0.8523 (mp10) REVERT: N 51 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.8994 (tp) REVERT: N 105 ARG cc_start: 0.7737 (tmt170) cc_final: 0.7024 (tmt170) REVERT: P 63 GLN cc_start: 0.9100 (tt0) cc_final: 0.8790 (mt0) REVERT: P 75 GLU cc_start: 0.9072 (mp0) cc_final: 0.8583 (mp0) REVERT: P 84 MET cc_start: 0.8303 (ppp) cc_final: 0.7856 (ppp) REVERT: Q 28 GLN cc_start: 0.8862 (mp10) cc_final: 0.7928 (mp10) REVERT: Q 45 ASN cc_start: 0.6800 (m-40) cc_final: 0.6484 (m-40) REVERT: Q 56 LEU cc_start: 0.8174 (OUTLIER) cc_final: 0.7684 (mm) REVERT: Q 71 HIS cc_start: 0.8121 (p90) cc_final: 0.7596 (p90) REVERT: S 20 PHE cc_start: 0.5416 (OUTLIER) cc_final: 0.5204 (m-10) REVERT: S 30 ILE cc_start: 0.9104 (OUTLIER) cc_final: 0.8734 (tp) REVERT: S 40 ARG cc_start: 0.3707 (ttt180) cc_final: 0.2775 (mtp180) REVERT: S 41 TRP cc_start: 0.6595 (OUTLIER) cc_final: 0.6010 (t60) REVERT: S 68 ARG cc_start: 0.7481 (mtm110) cc_final: 0.7235 (mtm180) REVERT: S 73 LEU cc_start: 0.7441 (tp) cc_final: 0.6965 (mm) REVERT: S 84 ARG cc_start: 0.6363 (OUTLIER) cc_final: 0.6100 (ttm-80) REVERT: T 35 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8653 (mp) REVERT: U 5 ARG cc_start: 0.7535 (ptt180) cc_final: 0.7211 (ptt180) REVERT: U 13 LYS cc_start: 0.9136 (mmmm) cc_final: 0.8618 (mmtp) REVERT: U 31 ARG cc_start: 0.8197 (ttm110) cc_final: 0.7895 (ttm110) REVERT: U 56 ARG cc_start: 0.9087 (mmm160) cc_final: 0.8856 (mmm-85) REVERT: V 19 SER cc_start: 0.8903 (t) cc_final: 0.8623 (m) REVERT: V 42 LYS cc_start: 0.8739 (mmtp) cc_final: 0.8284 (mmmt) REVERT: V 59 GLU cc_start: 0.8294 (pt0) cc_final: 0.7906 (pt0) REVERT: V 68 LYS cc_start: 0.8968 (tttp) cc_final: 0.8689 (tttt) REVERT: V 76 ARG cc_start: 0.8159 (tmm-80) cc_final: 0.7790 (tmm-80) REVERT: V 79 GLU cc_start: 0.8454 (mp0) cc_final: 0.8039 (tm-30) REVERT: W 30 ASN cc_start: 0.8739 (t0) cc_final: 0.8102 (t0) REVERT: W 42 ARG cc_start: 0.8772 (ptm160) cc_final: 0.8373 (tmm-80) REVERT: X 13 HIS cc_start: 0.8910 (p90) cc_final: 0.7890 (p90) REVERT: X 15 LEU cc_start: 0.8816 (tp) cc_final: 0.8610 (tp) REVERT: X 16 LYS cc_start: 0.9252 (mmtt) cc_final: 0.8971 (mmtt) REVERT: X 17 LYS cc_start: 0.9370 (ttpt) cc_final: 0.8868 (ptpt) REVERT: Y 9 ARG cc_start: 0.8486 (mmt180) cc_final: 0.8140 (mmt90) REVERT: Y 55 PRO cc_start: 0.8973 (Cg_endo) cc_final: 0.8595 (Cg_exo) REVERT: Y 56 ILE cc_start: 0.9047 (mp) cc_final: 0.8695 (mp) REVERT: Y 59 ARG cc_start: 0.7977 (mtm-85) cc_final: 0.7659 (mtm-85) REVERT: Y 79 THR cc_start: 0.9058 (m) cc_final: 0.8731 (p) REVERT: Z 37 TYR cc_start: 0.7198 (m-80) cc_final: 0.6955 (m-80) REVERT: Z 65 ARG cc_start: 0.6382 (mpp-170) cc_final: 0.5976 (mpp80) REVERT: 8 113 MET cc_start: 0.8800 (ppp) cc_final: 0.8510 (ppp) REVERT: 8 253 LYS cc_start: 0.7586 (OUTLIER) cc_final: 0.7302 (mmtm) outliers start: 404 outliers final: 348 residues processed: 1862 average time/residue: 1.3595 time to fit residues: 4330.0451 Evaluate side-chains 1999 residues out of total 5218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 1614 time to evaluate : 6.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 257 ARG Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 171 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 102 ILE 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 1 MET Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 14 GLU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain i residue 63 ASP Chi-restraints excluded: chain i residue 121 ILE Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 58 TYR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN 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 101 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 27 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 59 SER Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 106 ASP Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 46 GLU Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 57 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 10 ARG Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 34 SER Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 22 LEU Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 33 HIS Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 LYS Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 128 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 150 GLU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 55 LYS Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 59 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 128 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 41 TRP Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 23 ILE Chi-restraints excluded: chain a residue 192 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 35 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 119 HIS Chi-restraints excluded: chain 8 residue 180 GLU Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 305 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 341 THR Chi-restraints excluded: chain 8 residue 367 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 532 optimal weight: 5.9990 chunk 689 optimal weight: 20.0000 chunk 924 optimal weight: 10.0000 chunk 265 optimal weight: 3.9990 chunk 800 optimal weight: 7.9990 chunk 128 optimal weight: 40.0000 chunk 241 optimal weight: 6.9990 chunk 869 optimal weight: 10.0000 chunk 363 optimal weight: 5.9990 chunk 892 optimal weight: 10.0000 chunk 110 optimal weight: 0.1980 overall best weight: 4.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN k 29 HIS ** n 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 82 HIS ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 99 GLN ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 ASN ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.116135 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.090019 restraints weight = 451976.506| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.092215 restraints weight = 136109.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.093503 restraints weight = 69767.778| |-----------------------------------------------------------------------------| r_work (final): 0.3489 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3489 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3489 r_free = 0.3489 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3489 r_free = 0.3489 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.13 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3489 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.4921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 166186 Z= 0.256 Angle : 0.677 13.470 248224 Z= 0.343 Chirality : 0.037 0.330 31697 Planarity : 0.005 0.077 13602 Dihedral : 23.679 178.580 82198 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 21.44 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.84 % Favored : 88.98 % Rotamer: Outliers : 6.75 % Allowed : 29.90 % Favored : 63.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.50 (0.10), residues: 6290 helix: -0.68 (0.12), residues: 1934 sheet: -1.73 (0.16), residues: 1040 loop : -2.27 (0.10), residues: 3316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP S 41 HIS 0.010 0.001 HIS I 197 PHE 0.066 0.002 PHE K 78 TYR 0.027 0.002 TYR b 102 ARG 0.021 0.001 ARG N 79 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 56846.48 seconds wall clock time: 986 minutes 49.95 seconds (59209.95 seconds total)