Starting phenix.real_space_refine on Fri Mar 1 17:45:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd3_21622/03_2024/6wd3_21622_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd3_21622/03_2024/6wd3_21622.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/6wd3_21622/03_2024/6wd3_21622.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd3_21622/03_2024/6wd3_21622.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd3_21622/03_2024/6wd3_21622_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd3_21622/03_2024/6wd3_21622_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= 0.115 sd= 0.882 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 77372 2.51 5 N 28472 2.21 5 O 42395 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 34": "OE1" <-> "OE2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b GLU 235": "OE1" <-> "OE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c GLU 74": "OE1" <-> "OE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ASP 103": "OD1" <-> "OD2" Residue "c GLU 168": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d ASP 7": "OD1" <-> "OD2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ASP 91": "OD1" <-> "OD2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d GLU 152": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "e ASP 5": "OD1" <-> "OD2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 46": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f GLU 154": "OE1" <-> "OE2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "f GLU 172": "OE1" <-> "OE2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 114": "OE1" <-> "OE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 74": "OD1" <-> "OD2" Residue "h PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 98": "OE1" <-> "OE2" Residue "i GLU 107": "OE1" <-> "OE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j GLU 9": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k ASP 56": "OD1" <-> "OD2" Residue "k GLU 92": "OE1" <-> "OE2" Residue "k GLU 121": "OE1" <-> "OE2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l GLU 115": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m GLU 110": "OE1" <-> "OE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n GLU 49": "OE1" <-> "OE2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o GLU 20": "OE1" <-> "OE2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o GLU 55": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 67": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 26": "OD1" <-> "OD2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 78": "OE1" <-> "OE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t GLU 25": "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 GLU 61": "OE1" <-> "OE2" 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 GLU 7": "OE1" <-> "OE2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 69": "OE1" <-> "OE2" Residue "v TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 59": "OD1" <-> "OD2" Residue "x ASP 64": "OD1" <-> "OD2" Residue "x GLU 75": "OE1" <-> "OE2" Residue "y GLU 24": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ASP 45": "OD1" <-> "OD2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 55": "OE1" <-> "OE2" Residue "G ASP 87": "OD1" <-> "OD2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G ASP 196": "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 ASP 92": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H GLU 124": "OE1" <-> "OE2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 160": "OE1" <-> "OE2" Residue "H GLU 165": "OE1" <-> "OE2" Residue "H TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 56": "OE1" <-> "OE2" Residue "I GLU 68": "OE1" <-> "OE2" Residue "I GLU 165": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 100": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K ASP 72": "OD1" <-> "OD2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 20": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 128": "OE1" <-> "OE2" Residue "M ASP 4": "OD1" <-> "OD2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "N GLU 35": "OE1" <-> "OE2" Residue "N PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 61": "OD1" <-> "OD2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 81": "OE1" <-> "OE2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "P TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q ASP 102": "OD1" <-> "OD2" Residue "R ASP 10": "OD1" <-> "OD2" Residue "R ASP 67": "OD1" <-> "OD2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S GLU 25": "OE1" <-> "OE2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "S ASP 53": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 53": "OD1" <-> "OD2" Residue "V GLU 25": "OE1" <-> "OE2" Residue "V GLU 79": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "X GLU 19": "OE1" <-> "OE2" Residue "X ASP 63": "OD1" <-> "OD2" Residue "Y ASP 58": "OD1" <-> "OD2" Residue "Z GLU 23": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a GLU 13": "OE1" <-> "OE2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 181": "OD1" <-> "OD2" Residue "8 ARG 45": "NH1" <-> "NH2" Residue "8 TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 143": "OD1" <-> "OD2" Residue "8 ASP 208": "OD1" <-> "OD2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 241": "OE1" <-> "OE2" Residue "8 GLU 242": "OE1" <-> "OE2" Residue "8 GLU 250": "OE1" <-> "OE2" Residue "8 ASP 267": "OD1" <-> "OD2" 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 PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 337": "OD1" <-> "OD2" Residue "8 GLU 346": "OE1" <-> "OE2" Residue "8 ASP 355": "OD1" <-> "OD2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153211 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': 92, 'rna2p_pyr': 49, 'rna3p_pur': 782, 'rna3p_pyr': 616} Link IDs: {'rna2p': 141, 'rna3p': 1397} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 211, 'rna2p_pyr': 93, 'rna3p_pur': 1463, 'rna3p_pyr': 1136} Link IDs: {'rna2p': 304, 'rna3p': 2598} 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': 6, 'rna2p_pyr': 3, 'rna3p_pur': 33, 'rna3p_pyr': 35} 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: 2961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2961 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 19, 'TRANS': 363} Chain breaks: 1 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 59.07, per 1000 atoms: 0.39 Number of scatterers: 153211 At special positions: 0 Unit cell: (279.93, 267.933, 237.274, 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 42395 8.00 N 28472 7.00 C 77372 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 62.77 Conformation dependent library (CDL) restraints added in 7.3 seconds 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11762 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: 193 helices and 80 sheets defined 38.2% alpha, 18.6% beta 1369 base pairs and 2824 stacking pairs defined. Time for finding SS restraints: 78.35 Creating SS restraints... Processing helix chain 'b' and resid 9 through 16 removed outlier: 7.958A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.944A 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: 3.999A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.948A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.489A 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: 6.199A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.336A 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: 3.588A pdb=" N HIS b 199 " --> pdb=" O ASN b 196 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.709A pdb=" N LYS c 70 " --> pdb=" O GLY c 66 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.534A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 removed outlier: 3.505A pdb=" N GLY c 44 " --> pdb=" O ASP c 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 39 through 44' Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 41 removed outlier: 3.791A pdb=" N ALA d 34 " --> pdb=" O GLN d 30 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.520A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.598A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 4.160A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 3.586A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE d 181 " --> pdb=" O PRO d 177 " (cutoff:3.500A) removed outlier: 6.056A 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: 3.663A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N TYR e 6 " --> pdb=" O LYS e 2 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 60 removed outlier: 3.887A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA e 54 " --> pdb=" O ASP e 50 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 3.791A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE e 103 " --> pdb=" O PHE e 99 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.314A 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: 3.919A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 39 through 44 removed outlier: 5.144A pdb=" N ALA e 42 " --> pdb=" O VAL e 39 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ILE e 43 " --> pdb=" O GLY e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 138 removed outlier: 3.919A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 6 Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.596A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 4.447A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 28 Processing helix chain 'g' and resid 29 through 34 removed outlier: 4.147A pdb=" N GLN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.545A pdb=" N PHE g 46 " --> pdb=" O LYS g 42 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 73 removed outlier: 5.582A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 3.561A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA g 102 " --> pdb=" O ASP g 98 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 116 removed outlier: 3.729A pdb=" N VAL g 115 " --> pdb=" O ALA g 111 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ARG g 116 " --> pdb=" O LYS g 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 111 through 116' Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.809A pdb=" N GLN h 9 " --> pdb=" O LEU h 5 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.902A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 70 removed outlier: 3.924A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix No H-bonds generated for 'chain 'h' and resid 62 through 70' Processing helix chain 'h' and resid 94 through 106 removed outlier: 3.618A pdb=" N GLU h 98 " --> pdb=" O ARG h 94 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 77 removed outlier: 3.572A pdb=" N ASP h 74 " --> pdb=" O CYS h 71 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 71 through 77' Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.467A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.902A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.617A pdb=" N CYS i 38 " --> pdb=" O ILE i 34 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.504A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.567A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.718A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.649A 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: 4.496A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.570A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 119 removed outlier: 6.131A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (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: 3.662A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.093A 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: 5.851A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 83 removed outlier: 3.744A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 83' Processing helix chain 'l' and resid 93 through 99 removed outlier: 6.074A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.601A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.550A pdb=" N ARG m 51 " --> pdb=" O GLU m 47 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.729A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.702A 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: 3.723A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET n 24 " --> pdb=" O MET n 20 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 58 removed outlier: 3.582A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.702A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.568A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 4.413A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU n 82 " --> pdb=" O LYS n 78 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 89 removed outlier: 3.690A pdb=" N PHE n 87 " --> pdb=" O LEU n 83 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N SER n 89 " --> pdb=" O PRO n 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 83 through 89' Processing helix chain 'o' and resid 2 through 22 removed outlier: 3.525A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N THR o 12 " --> pdb=" O ILE o 8 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU o 21 " --> pdb=" O LYS o 17 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.687A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.806A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 13 removed outlier: 3.636A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 103 removed outlier: 4.777A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.149A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 3.636A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 72 removed outlier: 4.219A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG q 52 " --> pdb=" O ASP q 48 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA q 62 " --> pdb=" O GLN q 58 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.502A pdb=" N PHE q 78 " --> pdb=" O SER q 74 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.779A pdb=" N VAL q 99 " --> pdb=" O ALA q 95 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE q 100 " --> pdb=" O ASP q 96 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.581A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG s 18 " --> pdb=" O ALA s 14 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU s 19 " --> pdb=" O GLN s 15 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.602A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.574A pdb=" N VAL s 45 " --> pdb=" O LYS s 41 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ASN s 57 " --> pdb=" O SER s 53 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 3.863A pdb=" N LEU t 7 " --> pdb=" O ARG t 3 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU t 8 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 Processing helix chain 't' and resid 39 through 50 removed outlier: 3.551A pdb=" N ALA t 46 " --> pdb=" O GLU t 42 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.748A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.870A 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: 3.740A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 54 removed outlier: 4.463A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET v 50 " --> pdb=" O LYS v 46 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ALA v 54 " --> pdb=" O MET v 50 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.608A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASP x 59 " --> pdb=" O MET x 55 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 removed outlier: 3.764A pdb=" N GLY x 74 " --> pdb=" O LEU x 70 " (cutoff:3.500A) Processing helix chain 'y' and resid 1 through 6 removed outlier: 4.446A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.579A pdb=" N ASN y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLN y 31 " --> pdb=" O ASN y 27 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 61 removed outlier: 3.752A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.651A pdb=" N LEU z 23 " --> pdb=" O HIS z 19 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.770A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL z 50 " --> pdb=" O MET z 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.552A pdb=" N ARG B 16 " --> pdb=" O ARG B 12 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 30 Proline residue: C 30 - end of helix Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 25 removed outlier: 4.425A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.296A 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: 3.529A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 5.196A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.142A 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: 3.713A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 50 through 62 removed outlier: 4.457A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.236A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 removed outlier: 4.154A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 removed outlier: 4.045A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.613A pdb=" N GLU G 51 " --> pdb=" O PRO G 47 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 3.551A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 123 removed outlier: 3.558A pdb=" N LEU G 116 " --> pdb=" O ARG G 112 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN G 121 " --> pdb=" O GLU G 117 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 4.033A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 5.200A 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: 3.592A pdb=" N ARG G 138 " --> pdb=" O LEU G 134 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU G 139 " --> pdb=" O MET G 135 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU G 140 " --> pdb=" O ARG G 136 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU G 147 " --> pdb=" O LEU G 143 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.574A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA G 175 " --> pdb=" O ALA G 171 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.510A pdb=" N VAL G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N THR G 210 " --> pdb=" O ILE G 206 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 103 removed outlier: 4.420A pdb=" N TRP G 103 " --> pdb=" O GLY G 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 98 through 103' Processing helix chain 'H' and resid 5 through 12 removed outlier: 4.068A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.758A pdb=" N THR H 43 " --> pdb=" O ARG H 39 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.525A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.671A pdb=" N LYS H 88 " --> pdb=" O GLU H 84 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP H 92 " --> pdb=" O LYS H 88 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 removed outlier: 3.737A pdb=" N ASP H 111 " --> pdb=" O LYS H 107 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N ALA H 112 " --> pdb=" O PRO H 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 107 through 112' Processing helix chain 'H' and resid 113 through 126 removed outlier: 3.641A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.513A pdb=" N ALA H 132 " --> pdb=" O MET H 128 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.283A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.524A pdb=" N LYS I 57 " --> pdb=" O GLN I 53 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS I 59 " --> pdb=" O ARG I 55 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG I 62 " --> pdb=" O GLN I 58 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR I 64 " --> pdb=" O VAL I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.711A pdb=" N ARG I 80 " --> pdb=" O LYS I 76 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.558A pdb=" N LEU I 89 " --> pdb=" O THR I 85 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.732A 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: 3.543A pdb=" N GLN I 115 " --> pdb=" O ALA I 111 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.440A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA I 157 " --> pdb=" O ARG I 153 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 3.696A pdb=" N LEU I 190 " --> pdb=" O GLU I 186 " (cutoff:3.500A) removed outlier: 5.463A 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: 4.657A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.621A pdb=" N LYS J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.854A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.554A pdb=" N VAL J 136 " --> pdb=" O PRO J 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP J 141 " --> pdb=" O ARG J 137 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 4.072A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.555A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 33 removed outlier: 4.420A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.597A pdb=" N ALA K 27 " --> pdb=" O GLU K 23 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.562A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N PHE K 80 " --> pdb=" O THR K 76 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 Processing helix chain 'L' and resid 34 through 54 removed outlier: 4.421A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 4.253A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 110 removed outlier: 3.503A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.604A pdb=" N ALA L 126 " --> pdb=" O GLU L 122 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.677A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN L 147 " --> pdb=" O MET L 143 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 Processing helix chain 'M' and resid 29 through 43 Processing helix chain 'M' and resid 111 through 119 removed outlier: 4.305A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA M 118 " --> pdb=" O ALA M 114 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 46 through 53 Proline residue: N 50 - end of helix removed outlier: 4.433A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 46 through 53' Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.804A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.534A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 30 removed outlier: 4.744A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 89 removed outlier: 3.641A pdb=" N VAL O 84 " --> pdb=" O THR O 80 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 4.462A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 58 removed outlier: 4.450A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 5.086A 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: 3.780A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU P 75 " --> pdb=" O ASP P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 4.635A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU P 99 " --> pdb=" O THR P 95 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.570A 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: 5.305A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.802A 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: 3.621A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.500A pdb=" N ALA R 31 " --> pdb=" O THR R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.957A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 3.631A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU R 55 " --> pdb=" O GLN R 51 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA R 60 " --> pdb=" O ARG R 56 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.881A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.566A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ALA S 7 " --> pdb=" O GLN S 3 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG S 12 " --> pdb=" O ARG S 8 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.555A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LEU S 47 " --> pdb=" O ALA S 43 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 3.768A 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: 3.566A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 5.653A 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: 3.633A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.098A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.636A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER T 60 " --> pdb=" O LEU T 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.512A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY T 85 " --> pdb=" O ILE T 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.625A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) removed outlier: 3.781A 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: 4.232A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.598A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.728A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS W 59 " --> pdb=" O ALA W 55 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.546A pdb=" N LYS X 20 " --> pdb=" O LYS X 16 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.726A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 41 removed outlier: 4.715A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET Y 26 " --> pdb=" O SER Y 22 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 removed outlier: 3.736A pdb=" N GLU Y 52 " --> pdb=" O LYS Y 48 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET Y 53 " --> pdb=" O ALA Y 49 " (cutoff:3.500A) Proline residue: Y 55 - end of helix removed outlier: 3.596A pdb=" N ASP Y 58 " --> pdb=" O GLN Y 54 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA Y 62 " --> pdb=" O ASP Y 58 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LYS Y 63 " --> pdb=" O ARG Y 59 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 5.935A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS Y 75 " --> pdb=" O ALA Y 71 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.565A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 34 removed outlier: 5.141A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N ARG Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 61 Proline residue: Z 40 - end of helix removed outlier: 3.754A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.572A pdb=" N ILE a 11 " --> pdb=" O ARG a 7 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 35 removed outlier: 5.095A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA a 34 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.508A pdb=" N GLU a 187 " --> pdb=" O ASP a 183 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU a 192 " --> pdb=" O ASN a 188 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL a 194 " --> pdb=" O GLU a 190 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA a 195 " --> pdb=" O ALA a 191 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 40 removed outlier: 3.606A pdb=" N THR 8 33 " --> pdb=" O THR 8 29 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS 8 38 " --> pdb=" O THR 8 34 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N THR 8 39 " --> pdb=" O VAL 8 35 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 51 Processing helix chain '8' and resid 88 through 99 removed outlier: 4.439A pdb=" N GLN 8 98 " --> pdb=" O THR 8 94 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N MET 8 99 " --> pdb=" O GLY 8 95 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 removed outlier: 3.549A pdb=" N ILE 8 120 " --> pdb=" O THR 8 116 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY 8 123 " --> pdb=" O HIS 8 119 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL 8 126 " --> pdb=" O LEU 8 122 " (cutoff:3.500A) Processing helix chain '8' and resid 137 through 142 removed outlier: 4.402A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.549A 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: 3.516A pdb=" N VAL 8 150 " --> pdb=" O LEU 8 146 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASP 8 162 " --> pdb=" O LEU 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 174 through 181 Processing helix chain '8' and resid 182 through 199 removed outlier: 3.916A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ILE 8 189 " --> pdb=" O TRP 8 185 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER 8 198 " --> pdb=" O GLY 8 194 " (cutoff:3.500A) Processing helix chain '8' and resid 283 through 288 removed outlier: 4.176A pdb=" N ILE 8 287 " --> pdb=" O LYS 8 283 " (cutoff:3.500A) removed outlier: 5.089A 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 35 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.551A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE b 90 " --> pdb=" O GLU b 81 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 137 through 140 removed outlier: 4.300A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 89 through 95 removed outlier: 5.539A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLU b 99 " --> pdb=" O TYR b 95 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 3 through 9 removed outlier: 4.181A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 13.301A pdb=" N GLY c 198 " --> pdb=" O LYS c 114 " (cutoff:3.500A) removed outlier: 11.845A pdb=" N LYS c 114 " --> pdb=" O GLY c 198 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL c 170 " --> pdb=" O GLY c 111 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU c 168 " --> pdb=" O SER c 113 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 10 through 17 removed outlier: 6.873A pdb=" N MET c 11 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THR c 25 " --> pdb=" O MET c 11 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ARG c 13 " --> pdb=" O PRO c 23 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N PHE c 15 " --> pdb=" O SER c 21 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N SER c 21 " --> pdb=" O PHE c 15 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N GLU c 17 " --> pdb=" O GLY c 19 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 79 through 84 removed outlier: 6.615A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN c 32 " --> pdb=" O ILE c 96 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.334A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 1 through 5 No H-bonds generated for sheet with id= 9 Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.560A pdb=" N VAL d 187 " --> pdb=" O LEU d 147 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 32 through 38 removed outlier: 3.724A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'e' and resid 126 through 132 Processing sheet with id= 13, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 14, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 15, first strand: chain 'f' and resid 81 through 88 removed outlier: 6.211A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N THR f 121 " --> pdb=" O LYS f 133 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.528A pdb=" N SER f 105 " --> pdb=" O ARG f 94 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN f 100 " --> pdb=" O LEU f 116 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'g' and resid 1 through 5 removed outlier: 4.192A pdb=" N VAL g 21 " --> pdb=" O MET g 1 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASP g 17 " --> pdb=" O LEU g 5 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.753A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN g 145 " --> pdb=" O VAL g 78 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'h' and resid 23 through 28 removed outlier: 4.060A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU h 87 " --> pdb=" O LEU h 23 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'i' and resid 55 through 61 removed outlier: 3.581A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'j' and resid 52 through 57 removed outlier: 5.405A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'j' and resid 74 through 77 Processing sheet with id= 23, first strand: chain 'k' and resid 5 through 9 removed outlier: 3.963A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'k' and resid 63 through 66 removed outlier: 5.383A pdb=" N LYS k 66 " --> pdb=" O GLY k 81 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N GLY k 81 " --> pdb=" O LYS k 66 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'k' and resid 68 through 71 removed outlier: 3.947A pdb=" N VAL k 69 " --> pdb=" O ILE k 77 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER k 75 " --> pdb=" O ARG k 71 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 26 Processing sheet with id= 27, 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: 6.343A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.052A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'n' and resid 33 through 36 removed outlier: 3.913A pdb=" N ALA n 108 " --> pdb=" O ARG n 103 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N MET n 110 " --> pdb=" O GLY n 101 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY n 101 " --> pdb=" O MET n 110 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N TYR n 112 " --> pdb=" O LYS n 99 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N LYS n 99 " --> pdb=" O TYR n 112 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N GLU n 114 " --> pdb=" O ILE n 97 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ILE n 97 " --> pdb=" O GLU n 114 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N VAL n 116 " --> pdb=" O THR n 95 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR n 95 " --> pdb=" O VAL n 116 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'o' and resid 49 through 52 removed outlier: 4.090A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.566A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N THR p 59 " --> pdb=" O ILE p 47 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE p 47 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL p 46 " --> pdb=" O ASP p 23 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ASP p 23 " --> pdb=" O VAL p 46 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'p' and resid 56 through 63 removed outlier: 7.672A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'r' and resid 3 through 6 Processing sheet with id= 34, first strand: chain 'r' and resid 19 through 24 removed outlier: 3.721A pdb=" N LYS r 24 " --> pdb=" O TRP r 92 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N TRP r 92 " --> pdb=" O LYS r 24 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'r' and resid 39 through 42 removed outlier: 8.883A pdb=" N LEU r 39 " --> pdb=" O ILE r 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE r 49 " --> pdb=" O LEU r 39 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'r' and resid 65 through 73 removed outlier: 3.568A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LYS r 73 " --> pdb=" O GLN r 87 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N GLN r 87 " --> pdb=" O LYS r 73 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 's' and resid 2 through 8 removed outlier: 4.057A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL s 107 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 's' and resid 79 through 88 No H-bonds generated for sheet with id= 38 Processing sheet with id= 39, first strand: chain 't' and resid 29 through 33 removed outlier: 6.488A pdb=" N SER t 78 " --> pdb=" O GLY t 65 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N GLY t 65 " --> pdb=" O SER t 78 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.911A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'u' and resid 81 through 84 removed outlier: 4.871A pdb=" N ARG u 81 " --> pdb=" O LYS u 96 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'v' and resid 2 through 6 removed outlier: 5.739A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE v 4 " --> pdb=" O THR v 62 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL v 72 " --> pdb=" O LEU v 61 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'v' and resid 27 through 32 removed outlier: 3.772A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N HIS v 88 " --> pdb=" O GLN v 78 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'w' and resid 41 through 44 removed outlier: 7.241A pdb=" N ILE w 78 " --> pdb=" O GLY w 44 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.704A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'x' and resid 34 through 38 Processing sheet with id= 47, first strand: chain 'z' and resid 34 through 38 removed outlier: 4.422A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'B' and resid 27 through 30 removed outlier: 6.591A pdb=" N SER B 28 " --> pdb=" O LYS B 36 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N LYS B 36 " --> pdb=" O SER B 28 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ASP B 30 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'C' and resid 7 through 11 removed outlier: 3.788A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'C' and resid 33 through 36 removed outlier: 6.930A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'E' and resid 21 through 24 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'F' and resid 1 through 4 removed outlier: 6.636A pdb=" N ARG F 4 " --> pdb=" O ARG F 36 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N HIS F 33 " --> pdb=" O CYS F 27 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N CYS F 27 " --> pdb=" O HIS F 33 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLN F 35 " --> pdb=" O VAL F 25 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN F 37 " --> pdb=" O ILE F 23 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ILE F 23 " --> pdb=" O GLN F 37 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'G' and resid 88 through 91 Processing sheet with id= 54, first strand: chain 'H' and resid 53 through 58 Processing sheet with id= 55, first strand: chain 'H' and resid 163 through 168 removed outlier: 4.274A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 139 through 143 removed outlier: 3.743A pdb=" N ASP I 140 " --> pdb=" O PHE I 181 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'J' and resid 15 through 22 removed outlier: 4.256A pdb=" N ALA J 16 " --> pdb=" O LEU J 35 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ILE J 29 " --> pdb=" O LYS J 22 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG J 44 " --> pdb=" O ASP J 40 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.543A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ARG J 92 " --> pdb=" O TYR J 127 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'K' and resid 34 through 37 removed outlier: 7.354A pdb=" N ASN K 63 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR K 92 " --> pdb=" O HIS K 3 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'K' and resid 39 through 42 removed outlier: 3.569A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'K' and resid 43 through 47 removed outlier: 3.589A pdb=" N GLY K 43 " --> pdb=" O TYR K 59 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'L' and resid 72 through 76 Processing sheet with id= 63, first strand: chain 'M' and resid 22 through 27 removed outlier: 5.631A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU M 57 " --> pdb=" O GLU M 51 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'M' and resid 73 through 77 removed outlier: 7.199A pdb=" N ILE M 125 " --> pdb=" O VAL M 77 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU M 123 " --> pdb=" O SER M 104 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N TYR M 127 " --> pdb=" O ILE M 100 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N ILE M 100 " --> pdb=" O TYR M 127 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'N' and resid 4 through 10 removed outlier: 3.828A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.716A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE O 6 " --> pdb=" O ILE O 76 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'P' and resid 41 through 44 removed outlier: 3.528A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASN P 108 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N GLY P 87 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 28 through 31 removed outlier: 5.148A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'Q' and resid 36 through 40 removed outlier: 5.430A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'U' and resid 4 through 10 Processing sheet with id= 71, first strand: chain 'U' and resid 37 through 40 removed outlier: 3.582A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'V' and resid 6 through 10 removed outlier: 3.590A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'V' and resid 19 through 27 No H-bonds generated for sheet with id= 73 Processing sheet with id= 74, first strand: chain 'X' and resid 29 through 32 removed outlier: 4.050A pdb=" N LEU X 30 " --> pdb=" O THR X 47 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N HIS X 51 " --> pdb=" O THR X 32 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'a' and resid 59 through 62 removed outlier: 6.211A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'a' and resid 172 through 176 removed outlier: 6.927A pdb=" N VAL a 42 " --> pdb=" O ILE a 175 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER a 213 " --> pdb=" O ALA a 45 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '8' and resid 65 through 71 removed outlier: 3.685A pdb=" N CYS 8 82 " --> pdb=" O THR 8 17 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N GLY 8 19 " --> pdb=" O CYS 8 82 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLY 8 101 " --> pdb=" O ASN 8 14 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N TYR 8 130 " --> pdb=" O ASP 8 100 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain '8' and resid 211 through 215 removed outlier: 6.806A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU 8 241 " --> pdb=" O CYS 8 256 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain '8' and resid 217 through 221 removed outlier: 4.062A pdb=" N ASP 8 217 " --> pdb=" O THR 8 229 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N THR 8 226 " --> pdb=" O LEU 8 279 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain '8' and resid 336 through 342 removed outlier: 3.661A pdb=" N THR 8 336 " --> pdb=" O PHE 8 333 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N PHE 8 333 " --> pdb=" O THR 8 336 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY 8 340 " --> pdb=" O PRO 8 329 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N TYR 8 327 " --> pdb=" O ILE 8 342 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA 8 390 " --> pdb=" O GLU 8 306 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N GLU 8 306 " --> pdb=" O ALA 8 390 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SER 8 307 " --> pdb=" O MET 8 359 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N MET 8 359 " --> pdb=" O SER 8 307 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE 8 357 " --> pdb=" O VAL 8 309 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ASP 8 355 " --> pdb=" O ILE 8 311 " (cutoff:3.500A) 1779 hydrogen bonds defined for protein. 5256 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3363 hydrogen bonds 5496 hydrogen bond angles 0 basepair planarities 1369 basepair parallelities 2824 stacking parallelities Total time for adding SS restraints: 258.64 Time building geometry restraints manager: 68.12 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: 33562 1.34 - 1.46: 67143 1.46 - 1.58: 55646 1.58 - 1.71: 9612 1.71 - 1.83: 301 Bond restraints: 166264 Sorted by residual: bond pdb=" O2B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.631 -0.121 2.00e-02 2.50e+03 3.66e+01 bond pdb=" O2A GDP 8 501 " pdb=" PA GDP 8 501 " ideal model delta sigma weight residual 1.510 1.613 -0.103 2.00e-02 2.50e+03 2.63e+01 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.539 1.563 -0.024 5.40e-03 3.43e+04 1.92e+01 bond pdb=" O1B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.593 -0.083 2.00e-02 2.50e+03 1.70e+01 bond pdb=" C5 GDP 8 501 " pdb=" C4 GDP 8 501 " ideal model delta sigma weight residual 1.490 1.420 0.070 2.00e-02 2.50e+03 1.22e+01 ... (remaining 166259 not shown) Histogram of bond angle deviations from ideal: 93.41 - 101.70: 4883 101.70 - 109.99: 77119 109.99 - 118.27: 76460 118.27 - 126.56: 75519 126.56 - 134.85: 14347 Bond angle restraints: 248328 Sorted by residual: angle pdb=" N VAL V 75 " pdb=" CA VAL V 75 " pdb=" C VAL V 75 " ideal model delta sigma weight residual 111.62 103.19 8.43 7.90e-01 1.60e+00 1.14e+02 angle pdb=" N VAL P 73 " pdb=" CA VAL P 73 " pdb=" C VAL P 73 " ideal model delta sigma weight residual 113.20 103.06 10.14 9.60e-01 1.09e+00 1.12e+02 angle pdb=" N ALA J 117 " pdb=" CA ALA J 117 " pdb=" C ALA J 117 " ideal model delta sigma weight residual 112.89 100.16 12.73 1.24e+00 6.50e-01 1.05e+02 angle pdb=" N GLY r 50 " pdb=" CA GLY r 50 " pdb=" C GLY r 50 " ideal model delta sigma weight residual 112.49 100.79 11.70 1.21e+00 6.83e-01 9.35e+01 angle pdb=" N SER b 87 " pdb=" CA SER b 87 " pdb=" C SER b 87 " ideal model delta sigma weight residual 114.56 102.34 12.22 1.27e+00 6.20e-01 9.26e+01 ... (remaining 248323 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.92: 95248 35.92 - 71.84: 9917 71.84 - 107.76: 1280 107.76 - 143.68: 13 143.68 - 179.60: 16 Dihedral angle restraints: 106474 sinusoidal: 88235 harmonic: 18239 Sorted by residual: dihedral pdb=" C4' U 12296 " pdb=" C3' U 12296 " pdb=" C2' U 12296 " pdb=" C1' U 12296 " ideal model delta sinusoidal sigma weight residual -35.00 33.77 -68.77 1 8.00e+00 1.56e-02 9.57e+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 39.30 160.70 1 1.50e+01 4.44e-03 8.29e+01 dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 40.41 159.59 1 1.50e+01 4.44e-03 8.27e+01 ... (remaining 106471 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 23126 0.088 - 0.176: 7806 0.176 - 0.263: 715 0.263 - 0.351: 52 0.351 - 0.439: 8 Chirality restraints: 31707 Sorted by residual: chirality pdb=" C3' A 31201 " pdb=" C4' A 31201 " pdb=" O3' A 31201 " pdb=" C2' A 31201 " both_signs ideal model delta sigma weight residual False -2.74 -2.31 -0.44 2.00e-01 2.50e+01 4.82e+00 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 -2.94 0.43 2.00e-01 2.50e+01 4.66e+00 chirality pdb=" C3' A 11020 " pdb=" C4' A 11020 " pdb=" O3' A 11020 " pdb=" C2' A 11020 " both_signs ideal model delta sigma weight residual False -2.74 -2.33 -0.41 2.00e-01 2.50e+01 4.28e+00 ... (remaining 31704 not shown) Planarity restraints: 13616 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 12109 " 0.074 2.00e-02 2.50e+03 4.06e-02 3.71e+01 pdb=" N1 U 12109 " -0.002 2.00e-02 2.50e+03 pdb=" C2 U 12109 " -0.014 2.00e-02 2.50e+03 pdb=" O2 U 12109 " -0.028 2.00e-02 2.50e+03 pdb=" N3 U 12109 " -0.013 2.00e-02 2.50e+03 pdb=" C4 U 12109 " -0.014 2.00e-02 2.50e+03 pdb=" O4 U 12109 " 0.073 2.00e-02 2.50e+03 pdb=" C5 U 12109 " -0.040 2.00e-02 2.50e+03 pdb=" C6 U 12109 " -0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 1 511 " 0.074 2.00e-02 2.50e+03 3.95e-02 3.52e+01 pdb=" N1 U 1 511 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 1 511 " -0.013 2.00e-02 2.50e+03 pdb=" O2 U 1 511 " -0.030 2.00e-02 2.50e+03 pdb=" N3 U 1 511 " -0.009 2.00e-02 2.50e+03 pdb=" C4 U 1 511 " -0.010 2.00e-02 2.50e+03 pdb=" O4 U 1 511 " 0.067 2.00e-02 2.50e+03 pdb=" C5 U 1 511 " -0.039 2.00e-02 2.50e+03 pdb=" C6 U 1 511 " -0.036 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GDP 8 501 " 0.049 2.00e-02 2.50e+03 3.40e-02 3.46e+01 pdb=" N9 GDP 8 501 " -0.040 2.00e-02 2.50e+03 pdb=" C8 GDP 8 501 " 0.036 2.00e-02 2.50e+03 pdb=" N7 GDP 8 501 " 0.019 2.00e-02 2.50e+03 pdb=" C5 GDP 8 501 " -0.021 2.00e-02 2.50e+03 pdb=" C6 GDP 8 501 " -0.001 2.00e-02 2.50e+03 pdb=" O6 GDP 8 501 " -0.004 2.00e-02 2.50e+03 pdb=" N1 GDP 8 501 " 0.035 2.00e-02 2.50e+03 pdb=" C2 GDP 8 501 " 0.001 2.00e-02 2.50e+03 pdb=" N2 GDP 8 501 " 0.029 2.00e-02 2.50e+03 pdb=" N3 GDP 8 501 " -0.042 2.00e-02 2.50e+03 pdb=" C4 GDP 8 501 " -0.062 2.00e-02 2.50e+03 ... (remaining 13613 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 16908 2.75 - 3.47: 203303 3.47 - 4.18: 485655 4.18 - 4.90: 664305 Nonbonded interactions: 1370172 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.315 3.270 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.253 3.040 nonbonded pdb=" NE2 GLN i 11 " pdb=" O VAL i 12 " model vdw 2.279 2.520 nonbonded pdb=" O GLU I 201 " pdb=" OG SER I 204 " model vdw 2.288 2.440 nonbonded pdb=" O LYS b 260 " pdb=" OD1 ASP b 263 " model vdw 2.289 3.040 ... (remaining 1370167 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: 1.960 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.110 Extract box with map and model: 11.810 Check model and map are aligned: 1.680 Set scattering table: 1.090 Process input model: 567.090 Find NCS groups from input model: 3.190 Set up NCS constraints: 0.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 590.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 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 0.121 166264 Z= 0.352 Angle : 0.950 18.059 248328 Z= 0.632 Chirality : 0.079 0.439 31707 Planarity : 0.007 0.073 13616 Dihedral : 22.071 179.597 94712 Min Nonbonded Distance : 1.315 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 1.76 % Allowed : 11.97 % Favored : 86.27 % Rotamer: Outliers : 0.96 % Allowed : 6.94 % Favored : 92.10 % 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: -4.89 (0.08), residues: 6298 helix: -3.66 (0.07), residues: 1797 sheet: -3.17 (0.14), residues: 1019 loop : -3.09 (0.09), residues: 3482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.006 TRP 8 185 HIS 0.002 0.000 HIS H 175 PHE 0.041 0.005 PHE 8 333 TYR 0.056 0.007 TYR N 6 ARG 0.007 0.001 ARG b 216 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2387 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 2337 time to evaluate : 6.778 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 78 GLU cc_start: 0.8048 (tt0) cc_final: 0.7821 (tt0) REVERT: b 146 LYS cc_start: 0.7807 (mttm) cc_final: 0.6914 (mtpt) REVERT: b 172 THR cc_start: 0.8697 (m) cc_final: 0.8228 (p) REVERT: b 235 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7290 (mm-30) REVERT: b 265 PHE cc_start: 0.8505 (m-80) cc_final: 0.8198 (m-80) REVERT: c 28 GLU cc_start: 0.8567 (tm-30) cc_final: 0.8117 (tm-30) REVERT: c 79 LEU cc_start: 0.8544 (mt) cc_final: 0.8187 (mp) REVERT: c 101 PHE cc_start: 0.8906 (m-10) cc_final: 0.8699 (m-10) REVERT: c 169 ARG cc_start: 0.8199 (ttt-90) cc_final: 0.7835 (ttt-90) REVERT: c 181 ASP cc_start: 0.8380 (t70) cc_final: 0.8133 (t70) REVERT: c 187 LEU cc_start: 0.9533 (tp) cc_final: 0.9309 (tt) REVERT: d 30 GLN cc_start: 0.9051 (tm-30) cc_final: 0.8237 (tm-30) REVERT: d 43 THR cc_start: 0.8595 (p) cc_final: 0.8310 (p) REVERT: d 51 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7482 (mt-10) REVERT: d 88 ARG cc_start: 0.8328 (mmt-90) cc_final: 0.7356 (mmt180) REVERT: d 115 GLN cc_start: 0.9085 (mm-40) cc_final: 0.8633 (mm110) REVERT: d 116 ASP cc_start: 0.8613 (t70) cc_final: 0.8250 (t0) REVERT: d 124 PHE cc_start: 0.8672 (t80) cc_final: 0.8418 (t80) REVERT: d 136 GLN cc_start: 0.8733 (tp-100) cc_final: 0.8514 (tp-100) REVERT: d 145 ASP cc_start: 0.7417 (t70) cc_final: 0.6451 (t0) REVERT: d 184 ASP cc_start: 0.8624 (m-30) cc_final: 0.8052 (m-30) REVERT: d 188 MET cc_start: 0.9165 (mtp) cc_final: 0.8937 (mtp) REVERT: e 6 TYR cc_start: 0.8628 (t80) cc_final: 0.8232 (t80) REVERT: e 19 PHE cc_start: 0.9020 (m-80) cc_final: 0.7749 (m-80) REVERT: e 21 TYR cc_start: 0.8370 (m-80) cc_final: 0.7909 (m-10) REVERT: e 31 GLU cc_start: 0.8941 (tp30) cc_final: 0.8541 (tp30) REVERT: e 32 LYS cc_start: 0.8402 (pttt) cc_final: 0.8006 (pttp) REVERT: e 41 GLU cc_start: 0.8448 (mm-30) cc_final: 0.7754 (tm-30) REVERT: e 45 ASP cc_start: 0.8130 (t0) cc_final: 0.7813 (t0) REVERT: e 51 ASN cc_start: 0.8981 (t0) cc_final: 0.8721 (t0) REVERT: e 62 GLN cc_start: 0.7869 (pt0) cc_final: 0.7561 (pt0) REVERT: e 99 PHE cc_start: 0.9216 (t80) cc_final: 0.8750 (t80) REVERT: e 120 SER cc_start: 0.6328 (m) cc_final: 0.5965 (m) REVERT: e 132 ARG cc_start: 0.8539 (mtp-110) cc_final: 0.7896 (ttt90) REVERT: e 147 ARG cc_start: 0.8670 (tpp80) cc_final: 0.8319 (ttt180) REVERT: e 162 ASP cc_start: 0.8325 (p0) cc_final: 0.7840 (p0) REVERT: f 72 ASN cc_start: 0.9058 (t0) cc_final: 0.8847 (t0) REVERT: f 86 LEU cc_start: 0.8004 (mt) cc_final: 0.7721 (mt) REVERT: f 87 GLN cc_start: 0.8581 (tt0) cc_final: 0.8367 (tm-30) REVERT: f 88 LEU cc_start: 0.8928 (mp) cc_final: 0.8477 (mt) REVERT: f 148 ARG cc_start: 0.8807 (ttt-90) cc_final: 0.8546 (ttp80) REVERT: f 151 ARG cc_start: 0.7931 (mmt90) cc_final: 0.7621 (mmt90) REVERT: f 163 TYR cc_start: 0.7716 (m-80) cc_final: 0.7464 (m-80) REVERT: g 25 TYR cc_start: 0.8093 (t80) cc_final: 0.7731 (t80) REVERT: g 41 LYS cc_start: 0.9334 (tppt) cc_final: 0.9001 (tppt) REVERT: h 15 VAL cc_start: 0.5453 (m) cc_final: 0.5216 (t) REVERT: h 40 GLU cc_start: 0.9087 (tp30) cc_final: 0.8639 (tp30) REVERT: h 52 MET cc_start: 0.3676 (tmm) cc_final: 0.3344 (tpp) REVERT: i 116 MET cc_start: 0.5473 (mmp) cc_final: 0.5128 (ttt) REVERT: j 14 ASP cc_start: 0.8634 (m-30) cc_final: 0.7924 (m-30) REVERT: j 52 ASP cc_start: 0.7823 (m-30) cc_final: 0.7502 (m-30) REVERT: j 118 MET cc_start: 0.8431 (mmt) cc_final: 0.8155 (mmm) REVERT: k 6 THR cc_start: 0.9273 (m) cc_final: 0.8652 (p) REVERT: k 23 LYS cc_start: 0.8686 (tppt) cc_final: 0.8476 (mmmt) REVERT: k 63 VAL cc_start: 0.9449 (m) cc_final: 0.9229 (t) REVERT: l 5 THR cc_start: 0.9022 (p) cc_final: 0.8798 (t) REVERT: l 27 LEU cc_start: 0.8831 (mt) cc_final: 0.8610 (mt) REVERT: l 38 GLN cc_start: 0.8345 (tt0) cc_final: 0.8000 (tt0) REVERT: l 84 LYS cc_start: 0.8800 (mttp) cc_final: 0.8143 (tppt) REVERT: m 31 PHE cc_start: 0.7799 (m-80) cc_final: 0.7536 (m-80) REVERT: m 68 PHE cc_start: 0.8356 (t80) cc_final: 0.8144 (t80) REVERT: m 100 LYS cc_start: 0.8979 (tptp) cc_final: 0.8736 (tptp) REVERT: m 111 GLU cc_start: 0.8725 (tp30) cc_final: 0.8007 (tp30) REVERT: n 35 LYS cc_start: 0.8573 (tttm) cc_final: 0.8175 (tttp) REVERT: n 78 LYS cc_start: 0.9006 (tttt) cc_final: 0.8757 (tttt) REVERT: n 81 ASN cc_start: 0.9018 (m110) cc_final: 0.8509 (m-40) REVERT: n 106 ASP cc_start: 0.8749 (p0) cc_final: 0.8362 (p0) REVERT: n 107 ASN cc_start: 0.8942 (t0) cc_final: 0.8704 (t0) REVERT: n 112 TYR cc_start: 0.8312 (m-80) cc_final: 0.7601 (m-80) REVERT: o 3 LYS cc_start: 0.8319 (ttpt) cc_final: 0.8059 (ttpt) REVERT: o 7 ARG cc_start: 0.8759 (ttp80) cc_final: 0.8535 (tmm-80) REVERT: o 16 ARG cc_start: 0.8548 (mmt-90) cc_final: 0.8276 (tpp80) REVERT: o 25 ARG cc_start: 0.8725 (ptt-90) cc_final: 0.8324 (ptt90) REVERT: o 52 SER cc_start: 0.9137 (m) cc_final: 0.8326 (t) REVERT: o 54 VAL cc_start: 0.8627 (m) cc_final: 0.8423 (m) REVERT: o 56 LYS cc_start: 0.9100 (pttp) cc_final: 0.8881 (ttpp) REVERT: o 63 LYS cc_start: 0.9131 (tttm) cc_final: 0.8919 (tmtt) REVERT: o 65 THR cc_start: 0.8629 (m) cc_final: 0.8423 (t) REVERT: o 94 ARG cc_start: 0.8858 (mtm110) cc_final: 0.8620 (ptm160) REVERT: o 97 PHE cc_start: 0.8464 (m-80) cc_final: 0.7603 (m-80) REVERT: o 108 ASP cc_start: 0.8208 (p0) cc_final: 0.7916 (p0) REVERT: o 115 LEU cc_start: 0.8532 (tp) cc_final: 0.8198 (tp) REVERT: o 116 GLN cc_start: 0.8924 (mm-40) cc_final: 0.8337 (mm110) REVERT: p 7 LEU cc_start: 0.9345 (tp) cc_final: 0.8971 (tt) REVERT: p 11 GLN cc_start: 0.8738 (mt0) cc_final: 0.8407 (mt0) REVERT: p 28 LYS cc_start: 0.8112 (mtmm) cc_final: 0.7824 (mtmt) REVERT: p 37 LYS cc_start: 0.8298 (tttp) cc_final: 0.7767 (ptpt) REVERT: p 40 GLN cc_start: 0.9212 (tt0) cc_final: 0.8643 (tt0) REVERT: p 75 THR cc_start: 0.9005 (m) cc_final: 0.8734 (p) REVERT: p 97 TYR cc_start: 0.8687 (m-80) cc_final: 0.8329 (m-80) REVERT: q 21 LYS cc_start: 0.8759 (ttmt) cc_final: 0.8444 (tttm) REVERT: q 54 ARG cc_start: 0.7970 (mtt180) cc_final: 0.7253 (mtt-85) REVERT: q 60 TRP cc_start: 0.8785 (m-10) cc_final: 0.7970 (m-10) REVERT: q 71 ASN cc_start: 0.8798 (m110) cc_final: 0.8516 (m-40) REVERT: q 92 LYS cc_start: 0.8518 (tttp) cc_final: 0.8208 (tttp) REVERT: r 1 MET cc_start: 0.8271 (tpp) cc_final: 0.7916 (tpp) REVERT: r 10 LYS cc_start: 0.8960 (ptpp) cc_final: 0.8673 (ptpt) REVERT: r 24 LYS cc_start: 0.8069 (tmmt) cc_final: 0.7277 (tttt) REVERT: r 29 THR cc_start: 0.8607 (m) cc_final: 0.8261 (t) REVERT: r 87 GLN cc_start: 0.8633 (tt0) cc_final: 0.8416 (tt0) REVERT: s 6 LYS cc_start: 0.8056 (tttm) cc_final: 0.7717 (tttp) REVERT: s 70 LYS cc_start: 0.7797 (mttm) cc_final: 0.7430 (mptt) REVERT: s 83 LYS cc_start: 0.8466 (mttt) cc_final: 0.8210 (mmmm) REVERT: s 86 MET cc_start: 0.8145 (tpt) cc_final: 0.7894 (tpp) REVERT: s 88 ARG cc_start: 0.8097 (mmm-85) cc_final: 0.7667 (mmm-85) REVERT: t 9 LYS cc_start: 0.8412 (mtpt) cc_final: 0.8155 (ttpt) REVERT: t 12 ARG cc_start: 0.8674 (mmm160) cc_final: 0.8310 (tpp80) REVERT: t 26 LYS cc_start: 0.9028 (mptt) cc_final: 0.8749 (mmtm) REVERT: t 54 GLU cc_start: 0.7615 (pm20) cc_final: 0.7009 (pm20) REVERT: t 68 LYS cc_start: 0.9128 (mmtt) cc_final: 0.8451 (mmtm) REVERT: t 82 LYS cc_start: 0.8971 (ptmt) cc_final: 0.8748 (ptpt) REVERT: t 84 TYR cc_start: 0.9100 (m-80) cc_final: 0.8888 (m-80) REVERT: u 34 ILE cc_start: 0.9181 (mt) cc_final: 0.8964 (mm) REVERT: u 85 ARG cc_start: 0.8355 (ptp-170) cc_final: 0.8039 (mtm180) REVERT: v 20 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8611 (tt) REVERT: v 42 LEU cc_start: 0.8995 (mt) cc_final: 0.8667 (mp) REVERT: v 75 GLN cc_start: 0.8784 (tp40) cc_final: 0.8220 (tm-30) REVERT: v 78 GLN cc_start: 0.8290 (mt0) cc_final: 0.7875 (tt0) REVERT: v 87 GLN cc_start: 0.8541 (mt0) cc_final: 0.7756 (mt0) REVERT: w 62 LYS cc_start: 0.9008 (mttt) cc_final: 0.8791 (mtmt) REVERT: w 65 PHE cc_start: 0.8640 (m-80) cc_final: 0.8343 (m-80) REVERT: w 71 LYS cc_start: 0.9152 (ttpt) cc_final: 0.8853 (ttpt) REVERT: w 74 LYS cc_start: 0.8323 (mmmm) cc_final: 0.8048 (mmmt) REVERT: x 9 LYS cc_start: 0.8469 (mttm) cc_final: 0.8049 (mttm) REVERT: x 33 HIS cc_start: 0.6137 (t-90) cc_final: 0.5683 (t-90) REVERT: x 37 PHE cc_start: 0.9162 (m-80) cc_final: 0.8686 (m-80) REVERT: x 44 ARG cc_start: 0.8389 (ptt180) cc_final: 0.8069 (ptt90) REVERT: y 30 MET cc_start: 0.8533 (ttp) cc_final: 0.8251 (tmm) REVERT: y 44 LYS cc_start: 0.9325 (tttp) cc_final: 0.9000 (ttmt) REVERT: y 48 ARG cc_start: 0.8805 (mpt-90) cc_final: 0.8381 (tpp-160) REVERT: z 3 THR cc_start: 0.7768 (t) cc_final: 0.6981 (t) REVERT: z 15 ARG cc_start: 0.8274 (mmt-90) cc_final: 0.8037 (mmt-90) REVERT: z 46 MET cc_start: 0.9001 (mtp) cc_final: 0.8644 (mtt) REVERT: B 30 ASP cc_start: 0.7825 (t70) cc_final: 0.7556 (t0) REVERT: B 35 GLU cc_start: 0.7348 (mt-10) cc_final: 0.6819 (mt-10) REVERT: B 56 LYS cc_start: 0.7432 (tttm) cc_final: 0.7142 (mmtp) REVERT: D 10 LEU cc_start: 0.8351 (tp) cc_final: 0.8121 (tp) REVERT: E 29 ARG cc_start: 0.8696 (mmt180) cc_final: 0.8420 (mmt-90) REVERT: G 5 MET cc_start: 0.8810 (pmm) cc_final: 0.8521 (pmm) REVERT: G 6 ARG cc_start: 0.9542 (mmm-85) cc_final: 0.9068 (mmm-85) REVERT: G 7 ASP cc_start: 0.9125 (p0) cc_final: 0.8535 (p0) REVERT: G 9 LEU cc_start: 0.9386 (mt) cc_final: 0.9037 (mt) REVERT: G 15 PHE cc_start: 0.7698 (m-80) cc_final: 0.7307 (m-80) REVERT: G 25 LYS cc_start: 0.9512 (mttt) cc_final: 0.9263 (mtmm) REVERT: G 39 ILE cc_start: 0.9043 (mm) cc_final: 0.8651 (mp) REVERT: G 43 GLU cc_start: 0.9354 (mm-30) cc_final: 0.9059 (mm-30) REVERT: G 56 LEU cc_start: 0.9031 (mt) cc_final: 0.8587 (mt) REVERT: G 57 ASN cc_start: 0.8585 (t0) cc_final: 0.8076 (t0) REVERT: G 89 PHE cc_start: 0.7924 (m-80) cc_final: 0.7626 (m-80) REVERT: G 125 PHE cc_start: 0.9168 (m-80) cc_final: 0.8231 (m-80) REVERT: G 136 ARG cc_start: 0.9265 (mtt180) cc_final: 0.8619 (mtp180) REVERT: G 139 GLU cc_start: 0.8952 (pp20) cc_final: 0.8637 (pp20) REVERT: G 183 PHE cc_start: 0.8324 (m-80) cc_final: 0.7276 (m-80) REVERT: G 191 ASP cc_start: 0.8955 (t70) cc_final: 0.8664 (t0) REVERT: G 195 VAL cc_start: 0.8860 (t) cc_final: 0.8630 (p) REVERT: H 5 HIS cc_start: 0.7695 (t-90) cc_final: 0.7178 (t-90) REVERT: H 113 LYS cc_start: 0.8433 (ttpp) cc_final: 0.8208 (tttt) REVERT: H 151 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7711 (tp30) REVERT: H 165 GLU cc_start: 0.8276 (tt0) cc_final: 0.7989 (tt0) REVERT: H 200 TRP cc_start: 0.6847 (m-90) cc_final: 0.6426 (m-90) REVERT: I 70 GLN cc_start: 0.8476 (tp40) cc_final: 0.7488 (tm-30) REVERT: I 73 ASN cc_start: 0.8886 (m-40) cc_final: 0.8218 (p0) REVERT: I 75 TYR cc_start: 0.9217 (t80) cc_final: 0.8761 (t80) REVERT: I 89 LEU cc_start: 0.8954 (mt) cc_final: 0.8740 (mt) REVERT: I 134 TYR cc_start: 0.7766 (t80) cc_final: 0.7413 (t80) REVERT: I 140 ASP cc_start: 0.9059 (p0) cc_final: 0.8332 (p0) REVERT: I 181 PHE cc_start: 0.8414 (t80) cc_final: 0.8194 (t80) REVERT: I 195 ASN cc_start: 0.7953 (t0) cc_final: 0.7573 (t0) REVERT: I 198 LEU cc_start: 0.8877 (mt) cc_final: 0.8547 (mt) REVERT: J 10 LEU cc_start: 0.8298 (mt) cc_final: 0.8093 (mt) REVERT: J 11 GLN cc_start: 0.7697 (mp10) cc_final: 0.7484 (mp10) REVERT: J 12 GLU cc_start: 0.7235 (tp30) cc_final: 0.6539 (tp30) REVERT: J 13 LYS cc_start: 0.8692 (tttp) cc_final: 0.8297 (tttp) REVERT: J 28 ARG cc_start: 0.8287 (ptp-170) cc_final: 0.7631 (mtt180) REVERT: J 60 GLN cc_start: 0.8763 (tm-30) cc_final: 0.8219 (tm-30) REVERT: J 63 MET cc_start: 0.8203 (ptt) cc_final: 0.7692 (ptm) REVERT: J 64 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8299 (mm-30) REVERT: J 69 ASN cc_start: 0.8131 (t0) cc_final: 0.7779 (t0) REVERT: J 81 GLN cc_start: 0.7801 (mm-40) cc_final: 0.7503 (mp10) REVERT: J 95 MET cc_start: 0.7560 (ptp) cc_final: 0.6854 (mtm) REVERT: J 137 ARG cc_start: 0.8407 (mtp85) cc_final: 0.8110 (mtp-110) REVERT: J 146 MET cc_start: 0.7799 (ttp) cc_final: 0.7453 (ttp) REVERT: J 155 LYS cc_start: 0.8827 (ptmt) cc_final: 0.8564 (ptpp) REVERT: K 24 ARG cc_start: 0.7971 (mtp-110) cc_final: 0.7235 (ttp-110) REVERT: K 25 TYR cc_start: 0.8644 (m-10) cc_final: 0.8349 (m-80) REVERT: K 36 ILE cc_start: 0.9214 (tp) cc_final: 0.8598 (tp) REVERT: K 38 ARG cc_start: 0.7997 (mmm160) cc_final: 0.6988 (mtm-85) REVERT: K 39 LEU cc_start: 0.9272 (mt) cc_final: 0.8842 (mm) REVERT: K 44 ARG cc_start: 0.8513 (ttp-170) cc_final: 0.8201 (ttm170) REVERT: K 47 LEU cc_start: 0.8382 (mt) cc_final: 0.8028 (pt) REVERT: L 27 ASN cc_start: 0.9197 (m-40) cc_final: 0.8739 (m-40) REVERT: L 73 GLU cc_start: 0.7994 (pt0) cc_final: 0.7538 (pm20) REVERT: L 75 LYS cc_start: 0.6627 (tppt) cc_final: 0.6292 (tppt) REVERT: L 100 MET cc_start: 0.8846 (mtm) cc_final: 0.8621 (mtp) REVERT: L 110 ARG cc_start: 0.8142 (ttt-90) cc_final: 0.7750 (ttp80) REVERT: L 115 MET cc_start: 0.9112 (mtm) cc_final: 0.8856 (mtt) REVERT: L 147 ASN cc_start: 0.8928 (m110) cc_final: 0.8687 (t0) REVERT: M 17 GLN cc_start: 0.8704 (mt0) cc_final: 0.7975 (mt0) REVERT: M 20 ASN cc_start: 0.9005 (m110) cc_final: 0.8567 (t0) REVERT: M 40 LYS cc_start: 0.8996 (ttmt) cc_final: 0.8759 (ttmt) REVERT: M 63 LYS cc_start: 0.9097 (mtpp) cc_final: 0.8716 (mtpp) REVERT: M 66 GLN cc_start: 0.8665 (mm110) cc_final: 0.8415 (mm110) REVERT: M 86 LYS cc_start: 0.9108 (mmtp) cc_final: 0.8887 (mmmt) REVERT: M 93 LYS cc_start: 0.9168 (ptpt) cc_final: 0.8940 (ptpt) REVERT: M 98 LEU cc_start: 0.9041 (pp) cc_final: 0.8788 (pp) REVERT: M 112 ASP cc_start: 0.9001 (p0) cc_final: 0.8672 (p0) REVERT: M 116 ARG cc_start: 0.8482 (mtt90) cc_final: 0.8078 (mtt-85) REVERT: M 126 CYS cc_start: 0.8240 (p) cc_final: 0.7735 (p) REVERT: N 19 PHE cc_start: 0.8733 (m-80) cc_final: 0.8165 (m-80) REVERT: N 30 ASN cc_start: 0.8295 (m-40) cc_final: 0.7990 (m110) REVERT: N 32 ARG cc_start: 0.8708 (mmt-90) cc_final: 0.8344 (mmm-85) REVERT: N 41 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7611 (mt-10) REVERT: N 55 ASP cc_start: 0.8513 (m-30) cc_final: 0.7869 (p0) REVERT: N 59 LYS cc_start: 0.7990 (tptt) cc_final: 0.7627 (tppt) REVERT: N 119 LYS cc_start: 0.7639 (ptmm) cc_final: 0.7196 (ptmt) REVERT: O 14 ASP cc_start: 0.7598 (OUTLIER) cc_final: 0.7342 (p0) REVERT: O 55 PRO cc_start: 0.8405 (Cg_endo) cc_final: 0.8178 (Cg_exo) REVERT: O 62 ARG cc_start: 0.7727 (mmm160) cc_final: 0.7423 (mmm-85) REVERT: O 72 ARG cc_start: 0.7515 (mmt-90) cc_final: 0.6575 (mmm160) REVERT: P 63 GLN cc_start: 0.9230 (tt0) cc_final: 0.8909 (tp40) REVERT: Q 33 CYS cc_start: 0.9099 (t) cc_final: 0.8860 (t) REVERT: Q 66 ILE cc_start: 0.8853 (mt) cc_final: 0.8236 (mm) REVERT: Q 75 GLU cc_start: 0.8672 (mm-30) cc_final: 0.8449 (mm-30) REVERT: R 22 TYR cc_start: 0.7458 (t80) cc_final: 0.6477 (t80) REVERT: R 26 LYS cc_start: 0.8703 (tttm) cc_final: 0.8362 (tptp) REVERT: R 53 ASP cc_start: 0.7293 (p0) cc_final: 0.6921 (p0) REVERT: R 58 GLU cc_start: 0.7645 (tp30) cc_final: 0.7261 (tt0) REVERT: R 78 ARG cc_start: 0.9235 (ttp80) cc_final: 0.8968 (ttp80) REVERT: R 97 ARG cc_start: 0.8262 (mmt90) cc_final: 0.7977 (mmt90) REVERT: R 109 LYS cc_start: 0.8715 (ttpt) cc_final: 0.8325 (ttpt) REVERT: S 3 GLN cc_start: 0.8565 (mm-40) cc_final: 0.8315 (mm-40) REVERT: S 75 LYS cc_start: 0.7227 (tptm) cc_final: 0.6778 (tppt) REVERT: T 5 GLU cc_start: 0.8824 (tp30) cc_final: 0.8298 (tm-30) REVERT: T 9 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8801 (mtmm) REVERT: T 30 LEU cc_start: 0.9278 (tp) cc_final: 0.8997 (tt) REVERT: T 32 THR cc_start: 0.9469 (m) cc_final: 0.9265 (p) REVERT: T 48 ASP cc_start: 0.6416 (t0) cc_final: 0.6013 (t0) REVERT: T 49 HIS cc_start: 0.8299 (m-70) cc_final: 0.8071 (m-70) REVERT: T 77 TYR cc_start: 0.8520 (t80) cc_final: 0.8316 (t80) REVERT: T 79 GLN cc_start: 0.9122 (mm-40) cc_final: 0.8740 (tp40) REVERT: T 84 LEU cc_start: 0.8863 (tp) cc_final: 0.8265 (tt) REVERT: U 9 HIS cc_start: 0.8661 (m90) cc_final: 0.8448 (m170) REVERT: U 28 ARG cc_start: 0.7885 (ttp-170) cc_final: 0.7643 (ttp80) REVERT: U 38 PHE cc_start: 0.9209 (p90) cc_final: 0.8785 (p90) REVERT: U 39 PHE cc_start: 0.8718 (t80) cc_final: 0.7788 (t80) REVERT: U 53 ASP cc_start: 0.8630 (m-30) cc_final: 0.8308 (t0) REVERT: U 60 TRP cc_start: 0.8272 (m100) cc_final: 0.7363 (m100) REVERT: U 67 ILE cc_start: 0.8683 (mt) cc_final: 0.7940 (mm) REVERT: V 10 ARG cc_start: 0.9080 (mtp-110) cc_final: 0.8659 (mtp85) REVERT: V 18 LYS cc_start: 0.9222 (mttp) cc_final: 0.8950 (mtmm) REVERT: V 35 LYS cc_start: 0.8639 (ttmm) cc_final: 0.8437 (ttmm) REVERT: V 42 LYS cc_start: 0.8374 (mttt) cc_final: 0.7906 (mtpt) REVERT: V 46 HIS cc_start: 0.8317 (t70) cc_final: 0.8089 (t70) REVERT: V 56 ASP cc_start: 0.8811 (p0) cc_final: 0.8466 (p0) REVERT: V 66 LEU cc_start: 0.8822 (mt) cc_final: 0.8498 (mp) REVERT: V 70 LYS cc_start: 0.8239 (ttpt) cc_final: 0.7657 (tttt) REVERT: V 71 SER cc_start: 0.8640 (m) cc_final: 0.8295 (t) REVERT: W 50 TYR cc_start: 0.7898 (m-80) cc_final: 0.7576 (m-10) REVERT: W 58 ILE cc_start: 0.9264 (mm) cc_final: 0.9026 (mt) REVERT: X 17 LYS cc_start: 0.8458 (ptpt) cc_final: 0.8177 (pttt) REVERT: X 18 VAL cc_start: 0.9442 (p) cc_final: 0.8574 (p) REVERT: X 46 LEU cc_start: 0.9260 (mp) cc_final: 0.8754 (tp) REVERT: X 72 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8451 (tp30) REVERT: Y 4 LYS cc_start: 0.8254 (mmmt) cc_final: 0.7592 (tptp) REVERT: Y 18 LYS cc_start: 0.8989 (mttp) cc_final: 0.8743 (mppt) REVERT: Y 20 ASN cc_start: 0.8319 (t0) cc_final: 0.7868 (t0) REVERT: Y 24 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7839 (mtt180) REVERT: Y 33 LYS cc_start: 0.9483 (mmtm) cc_final: 0.9188 (mmmt) REVERT: Y 53 MET cc_start: 0.8878 (ppp) cc_final: 0.8660 (tmm) REVERT: Y 56 ILE cc_start: 0.9015 (mm) cc_final: 0.8815 (mm) REVERT: Y 59 ARG cc_start: 0.8747 (ttm110) cc_final: 0.8100 (ttm110) REVERT: Z 38 GLU cc_start: 0.7876 (tp30) cc_final: 0.7546 (tp30) REVERT: 8 20 HIS cc_start: 0.8550 (t-90) cc_final: 0.7450 (t-90) REVERT: 8 92 MET cc_start: 0.2501 (tpt) cc_final: 0.2168 (tpt) REVERT: 8 215 ILE cc_start: 0.7749 (mm) cc_final: 0.7374 (mt) REVERT: 8 216 GLU cc_start: 0.8686 (pt0) cc_final: 0.8219 (mp0) REVERT: 8 238 LYS cc_start: 0.7281 (mmmt) cc_final: 0.6889 (mmmt) REVERT: 8 323 PHE cc_start: 0.8837 (p90) cc_final: 0.8272 (p90) outliers start: 50 outliers final: 21 residues processed: 2361 average time/residue: 1.6279 time to fit residues: 6443.4354 Evaluate side-chains 1852 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 1829 time to evaluate : 6.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain y residue 36 GLN Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain N residue 93 LEU Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain X residue 78 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 924 optimal weight: 10.0000 chunk 829 optimal weight: 9.9990 chunk 460 optimal weight: 10.0000 chunk 283 optimal weight: 0.2980 chunk 559 optimal weight: 7.9990 chunk 443 optimal weight: 9.9990 chunk 858 optimal weight: 10.0000 chunk 332 optimal weight: 0.9990 chunk 521 optimal weight: 6.9990 chunk 638 optimal weight: 10.0000 chunk 994 optimal weight: 10.0000 overall best weight: 5.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 24 HIS b 36 ASN b 89 ASN b 116 GLN b 127 ASN b 133 ASN b 225 ASN b 238 ASN c 36 GLN c 94 GLN c 150 GLN c 164 GLN d 24 ASN d 41 GLN d 97 ASN e 80 GLN e 126 ASN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 127 GLN ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 66 ASN g 73 ASN g 133 GLN g 145 ASN h 6 GLN ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 GLN ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 3 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN n 18 GLN n 62 ASN o 104 GLN ** p 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 HIS ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 5 ASN v 24 ASN v 49 ASN v 78 GLN x 5 GLN ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 22 ASN y 36 GLN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN H 7 ASN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 139 ASN ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 GLN J 134 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 55 HIS K 63 ASN L 8 GLN L 121 ASN ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 125 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN P 21 HIS P 118 ASN Q 4 ASN Q 45 ASN Q 58 ASN Q 111 GLN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 65 GLN T 27 GLN T 34 GLN U 26 ASN V 30 HIS ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 68 HIS ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 79 HIS ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 125 GLN 8 330 GLN 8 356 ASN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.2178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.108 166264 Z= 0.291 Angle : 0.714 11.408 248328 Z= 0.370 Chirality : 0.040 0.319 31707 Planarity : 0.006 0.068 13616 Dihedral : 22.733 178.558 82229 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 17.70 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.59 % Favored : 91.20 % Rotamer: Outliers : 4.92 % Allowed : 18.04 % Favored : 77.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.45 (0.09), residues: 6298 helix: -1.63 (0.10), residues: 1882 sheet: -2.66 (0.14), residues: 1088 loop : -2.57 (0.10), residues: 3328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP b 212 HIS 0.011 0.002 HIS f 114 PHE 0.031 0.002 PHE L 17 TYR 0.025 0.002 TYR K 4 ARG 0.016 0.001 ARG L 78 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2243 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1986 time to evaluate : 8.914 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 78 GLU cc_start: 0.7889 (tt0) cc_final: 0.7664 (tt0) REVERT: b 96 LYS cc_start: 0.8075 (tttt) cc_final: 0.7834 (ttpt) REVERT: b 107 LYS cc_start: 0.9200 (tttt) cc_final: 0.8847 (ttmm) REVERT: b 146 LYS cc_start: 0.7726 (mttm) cc_final: 0.6725 (mtpt) REVERT: b 172 THR cc_start: 0.8710 (m) cc_final: 0.8209 (p) REVERT: b 200 MET cc_start: 0.8730 (mtp) cc_final: 0.8155 (mpp) REVERT: b 235 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6894 (mt-10) REVERT: c 28 GLU cc_start: 0.8440 (tm-30) cc_final: 0.8226 (tm-30) REVERT: c 40 LEU cc_start: 0.9473 (tt) cc_final: 0.9272 (tp) REVERT: c 79 LEU cc_start: 0.8861 (mt) cc_final: 0.8494 (mp) REVERT: c 101 PHE cc_start: 0.8904 (m-10) cc_final: 0.8642 (m-10) REVERT: c 187 LEU cc_start: 0.9583 (tp) cc_final: 0.9357 (tt) REVERT: d 1 MET cc_start: 0.8675 (mmm) cc_final: 0.8141 (tpp) REVERT: d 30 GLN cc_start: 0.9163 (tm-30) cc_final: 0.8838 (tm-30) REVERT: d 43 THR cc_start: 0.8234 (p) cc_final: 0.7893 (p) REVERT: d 115 GLN cc_start: 0.9085 (mm-40) cc_final: 0.8587 (mm110) REVERT: d 124 PHE cc_start: 0.8715 (t80) cc_final: 0.8432 (t80) REVERT: d 145 ASP cc_start: 0.7495 (t70) cc_final: 0.7157 (t0) REVERT: d 162 ARG cc_start: 0.7623 (ttp80) cc_final: 0.7052 (ttp80) REVERT: d 195 GLN cc_start: 0.9121 (mt0) cc_final: 0.8789 (mt0) REVERT: e 19 PHE cc_start: 0.8050 (m-80) cc_final: 0.7420 (m-10) REVERT: e 31 GLU cc_start: 0.8891 (tp30) cc_final: 0.8675 (tp30) REVERT: e 41 GLU cc_start: 0.8321 (mm-30) cc_final: 0.7823 (tm-30) REVERT: e 51 ASN cc_start: 0.9096 (t0) cc_final: 0.8699 (t0) REVERT: e 62 GLN cc_start: 0.7371 (pt0) cc_final: 0.7167 (pt0) REVERT: e 99 PHE cc_start: 0.9107 (t80) cc_final: 0.8748 (t80) REVERT: e 137 PHE cc_start: 0.8512 (m-80) cc_final: 0.8103 (m-10) REVERT: e 147 ARG cc_start: 0.8595 (tpp80) cc_final: 0.8279 (ttt180) REVERT: e 164 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7032 (tp30) REVERT: e 169 LEU cc_start: 0.8359 (mm) cc_final: 0.8069 (mm) REVERT: f 38 ASP cc_start: 0.8653 (t70) cc_final: 0.8330 (t0) REVERT: f 59 ASP cc_start: 0.9136 (p0) cc_final: 0.8700 (p0) REVERT: f 61 TRP cc_start: 0.7002 (m100) cc_final: 0.6756 (m100) REVERT: f 87 GLN cc_start: 0.8684 (tt0) cc_final: 0.8465 (tm-30) REVERT: f 88 LEU cc_start: 0.8744 (mp) cc_final: 0.8282 (mt) REVERT: f 93 TYR cc_start: 0.7687 (m-80) cc_final: 0.7326 (m-80) REVERT: f 148 ARG cc_start: 0.8761 (ttt-90) cc_final: 0.8339 (ttt90) REVERT: f 152 ARG cc_start: 0.8540 (mmt-90) cc_final: 0.8174 (tpt170) REVERT: g 8 LYS cc_start: 0.9053 (mmmt) cc_final: 0.8811 (tptp) REVERT: g 25 TYR cc_start: 0.8282 (t80) cc_final: 0.8006 (t80) REVERT: g 30 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8503 (mm) REVERT: g 35 LYS cc_start: 0.7717 (OUTLIER) cc_final: 0.7439 (mtmm) REVERT: g 41 LYS cc_start: 0.9371 (tppt) cc_final: 0.9144 (tppt) REVERT: h 1 MET cc_start: 0.4703 (mmm) cc_final: -0.1278 (ptt) REVERT: h 40 GLU cc_start: 0.9141 (tp30) cc_final: 0.8878 (tp30) REVERT: i 35 MET cc_start: 0.3513 (mmm) cc_final: 0.2823 (mpp) REVERT: j 14 ASP cc_start: 0.8654 (m-30) cc_final: 0.7771 (m-30) REVERT: j 16 TYR cc_start: 0.8765 (m-80) cc_final: 0.8436 (m-80) REVERT: j 31 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7834 (tp30) REVERT: j 52 ASP cc_start: 0.8032 (m-30) cc_final: 0.7498 (m-30) REVERT: j 61 LYS cc_start: 0.8993 (mttt) cc_final: 0.8669 (mtmt) REVERT: j 85 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8284 (mtmt) REVERT: k 23 LYS cc_start: 0.8774 (tppt) cc_final: 0.8574 (mmmt) REVERT: k 51 LYS cc_start: 0.9037 (mmmm) cc_final: 0.8644 (mmmm) REVERT: k 53 LYS cc_start: 0.7934 (mmmt) cc_final: 0.7647 (mmmt) REVERT: l 27 LEU cc_start: 0.8814 (mt) cc_final: 0.8583 (mt) REVERT: l 76 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7667 (mt-10) REVERT: l 84 LYS cc_start: 0.8817 (mttp) cc_final: 0.8238 (tppt) REVERT: l 106 GLU cc_start: 0.8099 (tp30) cc_final: 0.7801 (tp30) REVERT: l 107 PHE cc_start: 0.8796 (m-10) cc_final: 0.8551 (m-80) REVERT: m 100 LYS cc_start: 0.8861 (tptp) cc_final: 0.8425 (tptt) REVERT: m 105 MET cc_start: 0.7201 (mtp) cc_final: 0.6834 (mtp) REVERT: m 127 LYS cc_start: 0.7818 (tptm) cc_final: 0.7574 (tptm) REVERT: n 35 LYS cc_start: 0.8839 (tttm) cc_final: 0.8446 (tttp) REVERT: n 81 ASN cc_start: 0.8773 (m110) cc_final: 0.8360 (m-40) REVERT: n 106 ASP cc_start: 0.8629 (p0) cc_final: 0.8394 (p0) REVERT: n 107 ASN cc_start: 0.8892 (t0) cc_final: 0.8668 (t0) REVERT: n 112 TYR cc_start: 0.8335 (m-80) cc_final: 0.7648 (m-80) REVERT: o 3 LYS cc_start: 0.8165 (ttpt) cc_final: 0.7902 (ttpt) REVERT: o 35 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8631 (pp) REVERT: o 52 SER cc_start: 0.9082 (m) cc_final: 0.8806 (t) REVERT: o 63 LYS cc_start: 0.9247 (tttm) cc_final: 0.8983 (tmtt) REVERT: o 85 LYS cc_start: 0.9326 (tptm) cc_final: 0.9095 (tptm) REVERT: o 94 ARG cc_start: 0.8949 (mtm110) cc_final: 0.8702 (ptm160) REVERT: o 97 PHE cc_start: 0.8324 (m-80) cc_final: 0.8042 (m-80) REVERT: o 115 LEU cc_start: 0.8430 (tp) cc_final: 0.8074 (tp) REVERT: o 116 GLN cc_start: 0.8828 (mm-40) cc_final: 0.8200 (mm110) REVERT: p 7 LEU cc_start: 0.9389 (tp) cc_final: 0.9036 (tt) REVERT: p 13 LYS cc_start: 0.8095 (ptpp) cc_final: 0.7723 (ptpp) REVERT: p 28 LYS cc_start: 0.7798 (mtmm) cc_final: 0.7553 (mtmt) REVERT: p 37 LYS cc_start: 0.8387 (tttp) cc_final: 0.7865 (ptpt) REVERT: p 40 GLN cc_start: 0.9219 (tt0) cc_final: 0.8562 (tt0) REVERT: p 62 LYS cc_start: 0.8560 (tptm) cc_final: 0.8316 (tptm) REVERT: q 60 TRP cc_start: 0.8911 (m-10) cc_final: 0.8375 (m-10) REVERT: r 24 LYS cc_start: 0.8195 (tmmt) cc_final: 0.7267 (tttt) REVERT: r 78 ARG cc_start: 0.8704 (tpp80) cc_final: 0.8406 (tpp80) REVERT: r 80 ARG cc_start: 0.9091 (ttp-110) cc_final: 0.8863 (ttp-110) REVERT: s 8 ARG cc_start: 0.8382 (mtp-110) cc_final: 0.7538 (mtp-110) REVERT: s 34 ASP cc_start: 0.8521 (m-30) cc_final: 0.8178 (m-30) REVERT: s 59 GLU cc_start: 0.8596 (OUTLIER) cc_final: 0.8052 (tm-30) REVERT: s 86 MET cc_start: 0.8158 (tpt) cc_final: 0.7838 (tpp) REVERT: t 9 LYS cc_start: 0.8454 (mtpt) cc_final: 0.8186 (ttpt) REVERT: t 12 ARG cc_start: 0.8705 (mmm160) cc_final: 0.8454 (tpp80) REVERT: t 54 GLU cc_start: 0.7673 (pm20) cc_final: 0.6976 (pm20) REVERT: t 59 ASN cc_start: 0.8563 (m-40) cc_final: 0.8177 (t0) REVERT: u 78 LYS cc_start: 0.9336 (ptpt) cc_final: 0.8620 (tttm) REVERT: v 25 LYS cc_start: 0.8533 (mtpp) cc_final: 0.8315 (mtpp) REVERT: v 48 MET cc_start: 0.9150 (tpp) cc_final: 0.8657 (tpp) REVERT: v 51 GLN cc_start: 0.8827 (pp30) cc_final: 0.8520 (pp30) REVERT: v 75 GLN cc_start: 0.8778 (tp40) cc_final: 0.8422 (tp40) REVERT: v 85 LYS cc_start: 0.7956 (mtpp) cc_final: 0.6583 (mmmt) REVERT: v 87 GLN cc_start: 0.8602 (mt0) cc_final: 0.8322 (mt0) REVERT: w 71 LYS cc_start: 0.9269 (ttpt) cc_final: 0.8810 (ttpt) REVERT: x 37 PHE cc_start: 0.9203 (m-80) cc_final: 0.8862 (m-80) REVERT: y 17 GLU cc_start: 0.9022 (tm-30) cc_final: 0.8637 (pp20) REVERT: y 30 MET cc_start: 0.8518 (ttp) cc_final: 0.8187 (tmm) REVERT: y 44 LYS cc_start: 0.9379 (tttp) cc_final: 0.9076 (ttmt) REVERT: y 55 THR cc_start: 0.8370 (OUTLIER) cc_final: 0.8141 (p) REVERT: B 11 LYS cc_start: 0.9183 (tttp) cc_final: 0.8932 (tttp) REVERT: B 28 SER cc_start: 0.6871 (OUTLIER) cc_final: 0.6573 (p) REVERT: B 30 ASP cc_start: 0.7482 (t70) cc_final: 0.7191 (t70) REVERT: B 56 LYS cc_start: 0.7413 (tttm) cc_final: 0.7043 (mmtp) REVERT: D 6 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8377 (mm-40) REVERT: D 28 ARG cc_start: 0.8664 (mtm-85) cc_final: 0.8349 (mtp180) REVERT: F 37 GLN cc_start: 0.7408 (tt0) cc_final: 0.6939 (tt0) REVERT: G 6 ARG cc_start: 0.9525 (mmm-85) cc_final: 0.9193 (mmm-85) REVERT: G 15 PHE cc_start: 0.7661 (m-80) cc_final: 0.7396 (m-80) REVERT: G 41 ASN cc_start: 0.8430 (t0) cc_final: 0.7758 (t0) REVERT: G 43 GLU cc_start: 0.9456 (mm-30) cc_final: 0.9003 (mp0) REVERT: G 50 ASN cc_start: 0.8951 (m-40) cc_final: 0.8096 (p0) REVERT: G 56 LEU cc_start: 0.8968 (mt) cc_final: 0.8635 (mt) REVERT: G 57 ASN cc_start: 0.8636 (t0) cc_final: 0.8131 (m-40) REVERT: G 92 ASN cc_start: 0.8556 (p0) cc_final: 0.8331 (p0) REVERT: G 102 ASN cc_start: 0.8390 (t0) cc_final: 0.8077 (t0) REVERT: G 139 GLU cc_start: 0.8881 (pp20) cc_final: 0.8679 (pp20) REVERT: G 183 PHE cc_start: 0.8046 (m-80) cc_final: 0.7496 (m-80) REVERT: G 195 VAL cc_start: 0.8736 (t) cc_final: 0.8480 (p) REVERT: G 222 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9005 (tm-30) REVERT: H 5 HIS cc_start: 0.7433 (t-90) cc_final: 0.6054 (t-90) REVERT: H 53 ARG cc_start: 0.8026 (tpp-160) cc_final: 0.7788 (tpp-160) REVERT: H 64 ARG cc_start: 0.8475 (ttp-170) cc_final: 0.8107 (mtp180) REVERT: H 135 ARG cc_start: 0.8509 (mtt180) cc_final: 0.7800 (mtt-85) REVERT: H 167 TYR cc_start: 0.6945 (t80) cc_final: 0.6296 (t80) REVERT: H 200 TRP cc_start: 0.6321 (m-90) cc_final: 0.5987 (m-90) REVERT: I 89 LEU cc_start: 0.8953 (mt) cc_final: 0.8745 (mt) REVERT: I 134 TYR cc_start: 0.7885 (t80) cc_final: 0.7457 (t80) REVERT: I 140 ASP cc_start: 0.9025 (p0) cc_final: 0.8191 (p0) REVERT: I 166 LYS cc_start: 0.8288 (mttp) cc_final: 0.7964 (mppt) REVERT: I 181 PHE cc_start: 0.8745 (t80) cc_final: 0.8499 (t80) REVERT: J 11 GLN cc_start: 0.7511 (mp10) cc_final: 0.7269 (mp10) REVERT: J 13 LYS cc_start: 0.8632 (tttp) cc_final: 0.8356 (tttp) REVERT: J 28 ARG cc_start: 0.8114 (ptp-170) cc_final: 0.7235 (mtt180) REVERT: J 40 ASP cc_start: 0.8490 (p0) cc_final: 0.8265 (p0) REVERT: J 44 ARG cc_start: 0.8464 (mtp-110) cc_final: 0.8200 (mmm-85) REVERT: J 63 MET cc_start: 0.8457 (ptt) cc_final: 0.8159 (ppp) REVERT: J 64 GLU cc_start: 0.9229 (mm-30) cc_final: 0.8159 (mm-30) REVERT: J 69 ASN cc_start: 0.8027 (t0) cc_final: 0.7717 (t0) REVERT: J 81 GLN cc_start: 0.8104 (mm110) cc_final: 0.7393 (mp10) REVERT: K 24 ARG cc_start: 0.8031 (mtp-110) cc_final: 0.7581 (ttp-110) REVERT: K 38 ARG cc_start: 0.8150 (mmm160) cc_final: 0.7482 (mtm-85) REVERT: K 39 LEU cc_start: 0.9317 (mt) cc_final: 0.9074 (mm) REVERT: K 45 ARG cc_start: 0.8476 (mtm110) cc_final: 0.8120 (mtm110) REVERT: K 47 LEU cc_start: 0.8492 (mt) cc_final: 0.8056 (pt) REVERT: L 67 ASN cc_start: 0.9089 (m-40) cc_final: 0.8521 (t0) REVERT: L 100 MET cc_start: 0.8914 (mtm) cc_final: 0.8673 (mtp) REVERT: L 110 ARG cc_start: 0.8317 (ttt-90) cc_final: 0.7906 (ttp80) REVERT: L 115 MET cc_start: 0.8621 (mtm) cc_final: 0.8372 (mtm) REVERT: L 129 ASN cc_start: 0.9091 (t0) cc_final: 0.8440 (t0) REVERT: L 147 ASN cc_start: 0.8792 (m110) cc_final: 0.8363 (t0) REVERT: M 20 ASN cc_start: 0.8960 (m110) cc_final: 0.8491 (t0) REVERT: M 40 LYS cc_start: 0.8925 (ttmt) cc_final: 0.8494 (ttmt) REVERT: M 46 GLU cc_start: 0.7572 (OUTLIER) cc_final: 0.7363 (mm-30) REVERT: M 61 THR cc_start: 0.8519 (m) cc_final: 0.8303 (p) REVERT: M 63 LYS cc_start: 0.9230 (mtpp) cc_final: 0.8534 (mtpp) REVERT: M 64 TYR cc_start: 0.7826 (m-80) cc_final: 0.7591 (m-80) REVERT: M 86 LYS cc_start: 0.9204 (mmtp) cc_final: 0.8974 (mmmt) REVERT: M 93 LYS cc_start: 0.9184 (ptpt) cc_final: 0.8948 (ptpt) REVERT: M 95 MET cc_start: 0.8171 (ptt) cc_final: 0.7907 (ttp) REVERT: M 98 LEU cc_start: 0.8914 (pp) cc_final: 0.8577 (pp) REVERT: M 112 ASP cc_start: 0.9110 (p0) cc_final: 0.8688 (p0) REVERT: M 116 ARG cc_start: 0.8446 (mtt90) cc_final: 0.8112 (mtt-85) REVERT: N 30 ASN cc_start: 0.8233 (m-40) cc_final: 0.7714 (m-40) REVERT: N 32 ARG cc_start: 0.8581 (mmt-90) cc_final: 0.8319 (mtm180) REVERT: N 40 ARG cc_start: 0.7829 (tmm160) cc_final: 0.7498 (tmm160) REVERT: N 45 MET cc_start: 0.9033 (ptp) cc_final: 0.8734 (ppp) REVERT: N 55 ASP cc_start: 0.8554 (m-30) cc_final: 0.7725 (p0) REVERT: N 56 MET cc_start: 0.7999 (tmm) cc_final: 0.7647 (pmm) REVERT: N 59 LYS cc_start: 0.8231 (tptt) cc_final: 0.7915 (tppt) REVERT: N 63 TYR cc_start: 0.6205 (t80) cc_final: 0.5975 (t80) REVERT: N 119 LYS cc_start: 0.7736 (ptmm) cc_final: 0.7176 (pttt) REVERT: O 14 ASP cc_start: 0.7660 (OUTLIER) cc_final: 0.7370 (p0) REVERT: O 55 PRO cc_start: 0.8646 (Cg_endo) cc_final: 0.8399 (Cg_exo) REVERT: P 63 GLN cc_start: 0.9213 (tt0) cc_final: 0.8606 (mm110) REVERT: P 84 MET cc_start: 0.7336 (ttp) cc_final: 0.7067 (ppp) REVERT: P 86 LYS cc_start: 0.8057 (ttmt) cc_final: 0.7621 (mttt) REVERT: Q 50 LYS cc_start: 0.6502 (mptt) cc_final: 0.5267 (mtmt) REVERT: Q 66 ILE cc_start: 0.8857 (mt) cc_final: 0.8465 (mm) REVERT: Q 75 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8245 (mm-30) REVERT: R 26 LYS cc_start: 0.7917 (tttm) cc_final: 0.7637 (tttp) REVERT: R 58 GLU cc_start: 0.6794 (tp30) cc_final: 0.6520 (tt0) REVERT: R 79 LEU cc_start: 0.9094 (mt) cc_final: 0.8729 (mt) REVERT: R 100 ARG cc_start: 0.7961 (tpp80) cc_final: 0.7668 (ttm-80) REVERT: S 3 GLN cc_start: 0.8780 (mm-40) cc_final: 0.8530 (mm-40) REVERT: S 42 ASN cc_start: 0.8924 (m110) cc_final: 0.8178 (m-40) REVERT: S 72 PHE cc_start: 0.6454 (t80) cc_final: 0.6240 (t80) REVERT: S 89 ARG cc_start: 0.8503 (ttm110) cc_final: 0.7280 (mmt180) REVERT: T 5 GLU cc_start: 0.8806 (tp30) cc_final: 0.8066 (tm-30) REVERT: T 9 LYS cc_start: 0.9158 (mtpt) cc_final: 0.8870 (mtmm) REVERT: T 32 THR cc_start: 0.9621 (m) cc_final: 0.9306 (p) REVERT: T 34 GLN cc_start: 0.8865 (OUTLIER) cc_final: 0.8240 (tp40) REVERT: T 47 LYS cc_start: 0.7975 (tppt) cc_final: 0.7714 (tppt) REVERT: T 48 ASP cc_start: 0.6344 (t0) cc_final: 0.6007 (t0) REVERT: T 49 HIS cc_start: 0.8182 (m-70) cc_final: 0.7660 (m-70) REVERT: T 57 ARG cc_start: 0.8771 (ttt-90) cc_final: 0.8438 (ptm-80) REVERT: T 63 ARG cc_start: 0.9032 (mmm-85) cc_final: 0.8786 (mmm-85) REVERT: T 71 ARG cc_start: 0.8727 (tmm-80) cc_final: 0.8430 (ttm-80) REVERT: T 84 LEU cc_start: 0.9060 (tp) cc_final: 0.8496 (tt) REVERT: U 8 ARG cc_start: 0.8159 (tpt-90) cc_final: 0.7804 (tpt-90) REVERT: U 38 PHE cc_start: 0.9280 (p90) cc_final: 0.9034 (p90) REVERT: U 39 PHE cc_start: 0.8857 (t80) cc_final: 0.8467 (t80) REVERT: U 60 TRP cc_start: 0.8395 (m100) cc_final: 0.7990 (m100) REVERT: U 67 ILE cc_start: 0.8752 (mt) cc_final: 0.8016 (mm) REVERT: V 10 ARG cc_start: 0.9070 (mtp-110) cc_final: 0.8673 (mtp85) REVERT: V 18 LYS cc_start: 0.9229 (mttp) cc_final: 0.8933 (mtmm) REVERT: V 27 PHE cc_start: 0.8638 (t80) cc_final: 0.8308 (t80) REVERT: V 35 LYS cc_start: 0.8551 (ttmm) cc_final: 0.8203 (ttmm) REVERT: V 42 LYS cc_start: 0.8367 (mttt) cc_final: 0.7861 (mtpt) REVERT: V 46 HIS cc_start: 0.8134 (t70) cc_final: 0.7757 (t70) REVERT: V 61 ARG cc_start: 0.8654 (tmm-80) cc_final: 0.8304 (tmm-80) REVERT: V 66 LEU cc_start: 0.8849 (mt) cc_final: 0.8512 (mp) REVERT: W 50 TYR cc_start: 0.7856 (m-80) cc_final: 0.7386 (m-10) REVERT: X 46 LEU cc_start: 0.9214 (mp) cc_final: 0.8819 (tp) REVERT: X 72 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8326 (mm-30) REVERT: Y 4 LYS cc_start: 0.8181 (mmmt) cc_final: 0.7485 (tptp) REVERT: Y 20 ASN cc_start: 0.8118 (t0) cc_final: 0.7827 (t0) REVERT: Y 53 MET cc_start: 0.8899 (ppp) cc_final: 0.8607 (tmm) REVERT: Z 38 GLU cc_start: 0.8098 (tp30) cc_final: 0.7454 (tp30) REVERT: 8 20 HIS cc_start: 0.8241 (t-90) cc_final: 0.8018 (t-90) REVERT: 8 92 MET cc_start: 0.2294 (tpt) cc_final: 0.1950 (tpt) REVERT: 8 152 MET cc_start: 0.5973 (mmm) cc_final: 0.5626 (mmm) REVERT: 8 215 ILE cc_start: 0.7816 (mm) cc_final: 0.7536 (mt) REVERT: 8 216 GLU cc_start: 0.8647 (pt0) cc_final: 0.8194 (mp0) REVERT: 8 238 LYS cc_start: 0.7185 (mmmt) cc_final: 0.6903 (mmmt) REVERT: 8 242 GLU cc_start: 0.8414 (tm-30) cc_final: 0.8122 (tp30) REVERT: 8 243 VAL cc_start: 0.8893 (m) cc_final: 0.8666 (m) REVERT: 8 278 LEU cc_start: 0.7779 (tp) cc_final: 0.7471 (tt) REVERT: 8 323 PHE cc_start: 0.8906 (p90) cc_final: 0.8255 (p90) outliers start: 257 outliers final: 162 residues processed: 2073 average time/residue: 1.5339 time to fit residues: 5474.9991 Evaluate side-chains 1956 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1783 time to evaluate : 6.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 38 MET Chi-restraints excluded: chain h residue 98 GLU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 10 GLU Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 123 LEU Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 35 ILE 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 U residue 69 ASP Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 196 LEU Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 552 optimal weight: 0.0000 chunk 308 optimal weight: 8.9990 chunk 827 optimal weight: 10.0000 chunk 677 optimal weight: 20.0000 chunk 274 optimal weight: 4.9990 chunk 996 optimal weight: 10.0000 chunk 1076 optimal weight: 4.9990 chunk 887 optimal weight: 20.0000 chunk 987 optimal weight: 10.0000 chunk 339 optimal weight: 7.9990 chunk 799 optimal weight: 10.0000 overall best weight: 5.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 ASN f 72 ASN ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN l 38 GLN m 22 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS v 24 ASN ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 33 HIS D 29 GLN ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS N 4 GLN N 74 GLN N 80 HIS ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN Q 4 ASN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 ASN ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8275 moved from start: 0.3013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 166264 Z= 0.285 Angle : 0.666 12.193 248328 Z= 0.344 Chirality : 0.038 0.446 31707 Planarity : 0.005 0.073 13616 Dihedral : 22.978 175.406 82210 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 19.08 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.92 % Favored : 89.87 % Rotamer: Outliers : 6.39 % Allowed : 20.72 % Favored : 72.89 % 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: -2.92 (0.10), residues: 6298 helix: -0.93 (0.11), residues: 1918 sheet: -2.43 (0.14), residues: 1064 loop : -2.40 (0.10), residues: 3316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 21 HIS 0.009 0.001 HIS K 11 PHE 0.028 0.002 PHE b 29 TYR 0.036 0.002 TYR L 43 ARG 0.016 0.001 ARG i 102 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2192 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1858 time to evaluate : 6.890 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 65 ASP cc_start: 0.8078 (t0) cc_final: 0.7776 (t0) REVERT: b 78 GLU cc_start: 0.7881 (tt0) cc_final: 0.7625 (tt0) REVERT: b 96 LYS cc_start: 0.7970 (tttt) cc_final: 0.7764 (ttpt) REVERT: b 200 MET cc_start: 0.8714 (mtp) cc_final: 0.8053 (mpp) REVERT: b 235 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6749 (mt-10) REVERT: c 28 GLU cc_start: 0.8517 (tm-30) cc_final: 0.8101 (tm-30) REVERT: c 40 LEU cc_start: 0.9511 (tt) cc_final: 0.9285 (tp) REVERT: c 79 LEU cc_start: 0.8859 (mt) cc_final: 0.8469 (mp) REVERT: c 101 PHE cc_start: 0.8941 (m-10) cc_final: 0.8727 (m-10) REVERT: c 108 ASP cc_start: 0.7744 (OUTLIER) cc_final: 0.7450 (m-30) REVERT: d 1 MET cc_start: 0.8933 (mmm) cc_final: 0.8186 (mpp) REVERT: d 2 GLU cc_start: 0.8526 (mm-30) cc_final: 0.7201 (tm-30) REVERT: d 30 GLN cc_start: 0.9204 (tm-30) cc_final: 0.8934 (tm-30) REVERT: d 43 THR cc_start: 0.8137 (p) cc_final: 0.7794 (p) REVERT: d 115 GLN cc_start: 0.9086 (mm-40) cc_final: 0.8745 (mm110) REVERT: d 124 PHE cc_start: 0.8694 (t80) cc_final: 0.8123 (t80) REVERT: d 145 ASP cc_start: 0.7422 (t70) cc_final: 0.7095 (t0) REVERT: d 183 PHE cc_start: 0.8789 (m-80) cc_final: 0.8428 (m-80) REVERT: d 195 GLN cc_start: 0.9129 (mt0) cc_final: 0.8699 (mt0) REVERT: e 26 GLN cc_start: 0.8628 (tt0) cc_final: 0.8408 (tt0) REVERT: e 31 GLU cc_start: 0.8872 (tp30) cc_final: 0.8633 (tp30) REVERT: e 41 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7879 (tm-30) REVERT: e 51 ASN cc_start: 0.9201 (t0) cc_final: 0.8769 (t0) REVERT: e 147 ARG cc_start: 0.8643 (tpp80) cc_final: 0.8278 (ttt180) REVERT: e 164 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.7044 (tp30) REVERT: e 169 LEU cc_start: 0.8488 (mm) cc_final: 0.8279 (mm) REVERT: f 38 ASP cc_start: 0.8847 (t70) cc_final: 0.8586 (t70) REVERT: f 57 TYR cc_start: 0.4714 (m-80) cc_final: 0.4443 (m-80) REVERT: f 88 LEU cc_start: 0.8797 (mp) cc_final: 0.8436 (mt) REVERT: f 93 TYR cc_start: 0.7750 (m-80) cc_final: 0.7190 (m-80) REVERT: f 94 ARG cc_start: 0.8039 (mmt-90) cc_final: 0.7025 (ttp80) REVERT: f 127 GLN cc_start: 0.7626 (mt0) cc_final: 0.6594 (pm20) REVERT: f 152 ARG cc_start: 0.8650 (mmt-90) cc_final: 0.8240 (tpt-90) REVERT: f 154 GLU cc_start: 0.9078 (tp30) cc_final: 0.8703 (tp30) REVERT: g 8 LYS cc_start: 0.9096 (mmmt) cc_final: 0.8776 (tptp) REVERT: g 22 LYS cc_start: 0.8383 (mmmm) cc_final: 0.7940 (mttt) REVERT: g 35 LYS cc_start: 0.7642 (OUTLIER) cc_final: 0.7323 (mtmm) REVERT: g 42 LYS cc_start: 0.8400 (pttm) cc_final: 0.7912 (pttt) REVERT: h 1 MET cc_start: 0.4019 (mmm) cc_final: 0.3759 (mmm) REVERT: h 40 GLU cc_start: 0.9169 (tp30) cc_final: 0.8939 (tp30) REVERT: h 52 MET cc_start: 0.0932 (mmt) cc_final: 0.0411 (mmm) REVERT: i 35 MET cc_start: 0.3574 (mmm) cc_final: 0.3182 (mpp) REVERT: i 116 MET cc_start: 0.4252 (ttt) cc_final: 0.3440 (tmm) REVERT: i 124 MET cc_start: 0.7123 (ptp) cc_final: 0.6705 (ptp) REVERT: j 14 ASP cc_start: 0.8639 (m-30) cc_final: 0.7817 (m-30) REVERT: j 16 TYR cc_start: 0.8620 (m-80) cc_final: 0.8208 (m-80) REVERT: j 31 GLU cc_start: 0.8060 (tm-30) cc_final: 0.7790 (tp30) REVERT: j 52 ASP cc_start: 0.7985 (m-30) cc_final: 0.7309 (m-30) REVERT: j 85 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8277 (mtmt) REVERT: k 23 LYS cc_start: 0.8862 (tppt) cc_final: 0.8623 (mmmt) REVERT: k 51 LYS cc_start: 0.9068 (mmmm) cc_final: 0.8433 (mmmm) REVERT: k 53 LYS cc_start: 0.8106 (mmmt) cc_final: 0.7631 (mmmt) REVERT: l 27 LEU cc_start: 0.8847 (mt) cc_final: 0.8593 (mt) REVERT: l 84 LYS cc_start: 0.8826 (mttp) cc_final: 0.8411 (tppt) REVERT: l 107 PHE cc_start: 0.8827 (m-10) cc_final: 0.8520 (m-80) REVERT: m 1 MET cc_start: 0.7964 (OUTLIER) cc_final: 0.7415 (ttm) REVERT: m 2 LEU cc_start: 0.8816 (mp) cc_final: 0.8614 (mp) REVERT: m 100 LYS cc_start: 0.8683 (tptp) cc_final: 0.8414 (tptp) REVERT: m 127 LYS cc_start: 0.7926 (tptm) cc_final: 0.7685 (tptm) REVERT: n 35 LYS cc_start: 0.8780 (tttm) cc_final: 0.8372 (tttp) REVERT: n 74 GLU cc_start: 0.8780 (tp30) cc_final: 0.8379 (tp30) REVERT: n 107 ASN cc_start: 0.8832 (t0) cc_final: 0.8600 (t0) REVERT: n 112 TYR cc_start: 0.8334 (m-80) cc_final: 0.7729 (m-80) REVERT: o 12 THR cc_start: 0.8533 (OUTLIER) cc_final: 0.8045 (p) REVERT: o 63 LYS cc_start: 0.9263 (tttm) cc_final: 0.8997 (tmtt) REVERT: o 97 PHE cc_start: 0.8543 (m-80) cc_final: 0.7955 (m-80) REVERT: o 115 LEU cc_start: 0.8484 (tp) cc_final: 0.8132 (tp) REVERT: o 116 GLN cc_start: 0.8768 (mm-40) cc_final: 0.8181 (mm110) REVERT: p 7 LEU cc_start: 0.9386 (tp) cc_final: 0.9139 (tt) REVERT: p 13 LYS cc_start: 0.8296 (ptpp) cc_final: 0.7738 (ptpp) REVERT: p 37 LYS cc_start: 0.8293 (tttp) cc_final: 0.8023 (ptpt) REVERT: p 43 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.8212 (pm20) REVERT: p 62 LYS cc_start: 0.8400 (tptm) cc_final: 0.8132 (tptm) REVERT: q 18 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8113 (tptt) REVERT: q 60 TRP cc_start: 0.8911 (m-10) cc_final: 0.8407 (m-10) REVERT: r 1 MET cc_start: 0.8330 (tpp) cc_final: 0.7430 (tpp) REVERT: r 24 LYS cc_start: 0.8183 (tmmt) cc_final: 0.7234 (tttt) REVERT: r 60 LYS cc_start: 0.8630 (mttm) cc_final: 0.8409 (ptpt) REVERT: s 59 GLU cc_start: 0.8540 (OUTLIER) cc_final: 0.8123 (tm-30) REVERT: s 60 HIS cc_start: 0.8438 (t-90) cc_final: 0.8200 (t-90) REVERT: s 62 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.7000 (p0) REVERT: s 86 MET cc_start: 0.8156 (tpt) cc_final: 0.7844 (tpp) REVERT: t 54 GLU cc_start: 0.7708 (pm20) cc_final: 0.7001 (pm20) REVERT: t 76 ARG cc_start: 0.8161 (mtp-110) cc_final: 0.7823 (mtp-110) REVERT: t 91 GLN cc_start: 0.7124 (pm20) cc_final: 0.6922 (pm20) REVERT: u 78 LYS cc_start: 0.9321 (ptpt) cc_final: 0.8536 (tttm) REVERT: v 40 ILE cc_start: 0.9187 (mm) cc_final: 0.8977 (mm) REVERT: v 48 MET cc_start: 0.9090 (tpp) cc_final: 0.8500 (tpp) REVERT: v 51 GLN cc_start: 0.8947 (pp30) cc_final: 0.8572 (pp30) REVERT: v 75 GLN cc_start: 0.8765 (tp40) cc_final: 0.8285 (tm-30) REVERT: v 76 ASP cc_start: 0.7136 (t0) cc_final: 0.6563 (t0) REVERT: w 47 VAL cc_start: 0.8075 (OUTLIER) cc_final: 0.7825 (m) REVERT: w 71 LYS cc_start: 0.9294 (ttpt) cc_final: 0.8868 (ttpp) REVERT: x 37 PHE cc_start: 0.9210 (m-80) cc_final: 0.8907 (m-80) REVERT: y 4 LYS cc_start: 0.8633 (ptpp) cc_final: 0.8000 (ptpp) REVERT: y 17 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8667 (pp20) REVERT: y 30 MET cc_start: 0.8521 (ttp) cc_final: 0.8247 (tmm) REVERT: y 40 SER cc_start: 0.8402 (OUTLIER) cc_final: 0.8016 (t) REVERT: y 44 LYS cc_start: 0.9242 (tttp) cc_final: 0.9037 (ttmm) REVERT: z 46 MET cc_start: 0.8897 (mtt) cc_final: 0.8583 (mmm) REVERT: B 28 SER cc_start: 0.6749 (OUTLIER) cc_final: 0.6425 (p) REVERT: B 30 ASP cc_start: 0.7743 (t70) cc_final: 0.7433 (t70) REVERT: B 56 LYS cc_start: 0.7541 (tttm) cc_final: 0.7136 (mmtp) REVERT: D 6 GLN cc_start: 0.8722 (mm-40) cc_final: 0.8490 (mm-40) REVERT: G 6 ARG cc_start: 0.9480 (mmm-85) cc_final: 0.9192 (mmm-85) REVERT: G 8 MET cc_start: 0.9005 (mtm) cc_final: 0.8737 (ptm) REVERT: G 25 LYS cc_start: 0.9472 (mtpp) cc_final: 0.9155 (ptpp) REVERT: G 50 ASN cc_start: 0.8903 (m-40) cc_final: 0.7923 (p0) REVERT: G 56 LEU cc_start: 0.8990 (mt) cc_final: 0.8700 (mt) REVERT: G 102 ASN cc_start: 0.8281 (t0) cc_final: 0.7952 (t0) REVERT: G 195 VAL cc_start: 0.8641 (t) cc_final: 0.8376 (p) REVERT: H 64 ARG cc_start: 0.8341 (ttp-170) cc_final: 0.8017 (mtp180) REVERT: H 113 LYS cc_start: 0.8692 (ttpp) cc_final: 0.8437 (ptmt) REVERT: H 135 ARG cc_start: 0.8328 (mtt180) cc_final: 0.7565 (mtt-85) REVERT: H 175 HIS cc_start: 0.7793 (m-70) cc_final: 0.7507 (m-70) REVERT: H 200 TRP cc_start: 0.6579 (m-90) cc_final: 0.6020 (m-90) REVERT: I 69 ARG cc_start: 0.8255 (tpp80) cc_final: 0.7738 (tpt-90) REVERT: I 75 TYR cc_start: 0.9096 (t80) cc_final: 0.8688 (t80) REVERT: I 89 LEU cc_start: 0.8970 (mt) cc_final: 0.8744 (mt) REVERT: I 140 ASP cc_start: 0.9299 (p0) cc_final: 0.8676 (p0) REVERT: I 181 PHE cc_start: 0.8753 (t80) cc_final: 0.8519 (t80) REVERT: J 13 LYS cc_start: 0.8650 (tttp) cc_final: 0.8412 (tttp) REVERT: J 60 GLN cc_start: 0.8816 (mm-40) cc_final: 0.8311 (mp10) REVERT: J 63 MET cc_start: 0.8216 (ptt) cc_final: 0.7739 (ppp) REVERT: J 64 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8010 (mm-30) REVERT: J 81 GLN cc_start: 0.8158 (mm110) cc_final: 0.7387 (mp10) REVERT: K 4 TYR cc_start: 0.7716 (m-10) cc_final: 0.7182 (m-80) REVERT: K 24 ARG cc_start: 0.7900 (mtp-110) cc_final: 0.6767 (mtm-85) REVERT: K 25 TYR cc_start: 0.8529 (m-80) cc_final: 0.7322 (m-80) REVERT: K 36 ILE cc_start: 0.9188 (tp) cc_final: 0.8920 (mm) REVERT: K 38 ARG cc_start: 0.8302 (mmm160) cc_final: 0.7699 (mtm-85) REVERT: K 39 LEU cc_start: 0.9425 (mt) cc_final: 0.9189 (mm) REVERT: K 45 ARG cc_start: 0.8461 (mtm110) cc_final: 0.8214 (mtm110) REVERT: K 61 LEU cc_start: 0.8170 (tt) cc_final: 0.7325 (mp) REVERT: L 27 ASN cc_start: 0.9333 (m-40) cc_final: 0.8971 (t0) REVERT: L 47 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.7670 (tp30) REVERT: L 67 ASN cc_start: 0.9034 (m-40) cc_final: 0.8470 (t0) REVERT: L 100 MET cc_start: 0.8976 (mtm) cc_final: 0.8770 (mtp) REVERT: L 129 ASN cc_start: 0.9081 (t0) cc_final: 0.8347 (t0) REVERT: L 147 ASN cc_start: 0.8907 (m-40) cc_final: 0.8380 (t0) REVERT: M 20 ASN cc_start: 0.8994 (m110) cc_final: 0.8454 (t0) REVERT: M 40 LYS cc_start: 0.8875 (ttmt) cc_final: 0.8567 (ttmt) REVERT: M 63 LYS cc_start: 0.9241 (mtpp) cc_final: 0.8378 (mtpp) REVERT: M 64 TYR cc_start: 0.7793 (m-80) cc_final: 0.7574 (m-80) REVERT: M 86 LYS cc_start: 0.9193 (mmtp) cc_final: 0.8945 (mmmt) REVERT: M 95 MET cc_start: 0.8242 (ptt) cc_final: 0.7906 (ttp) REVERT: M 98 LEU cc_start: 0.8714 (pp) cc_final: 0.8263 (pp) REVERT: M 112 ASP cc_start: 0.9061 (p0) cc_final: 0.8461 (p0) REVERT: N 30 ASN cc_start: 0.7983 (m-40) cc_final: 0.7410 (m-40) REVERT: N 32 ARG cc_start: 0.8475 (mmt-90) cc_final: 0.8104 (mtp180) REVERT: N 55 ASP cc_start: 0.8583 (m-30) cc_final: 0.7229 (t0) REVERT: N 56 MET cc_start: 0.7721 (OUTLIER) cc_final: 0.7269 (pmm) REVERT: N 63 TYR cc_start: 0.6787 (t80) cc_final: 0.6161 (t80) REVERT: N 74 GLN cc_start: 0.8445 (mt0) cc_final: 0.8182 (mm-40) REVERT: N 119 LYS cc_start: 0.7691 (ptmm) cc_final: 0.7363 (pttt) REVERT: O 14 ASP cc_start: 0.7501 (OUTLIER) cc_final: 0.7199 (p0) REVERT: O 55 PRO cc_start: 0.8599 (Cg_endo) cc_final: 0.8250 (Cg_exo) REVERT: O 59 LYS cc_start: 0.8089 (tppt) cc_final: 0.7875 (tppt) REVERT: P 63 GLN cc_start: 0.9144 (tt0) cc_final: 0.8539 (mm110) REVERT: Q 50 LYS cc_start: 0.6528 (mptt) cc_final: 0.5336 (mtmt) REVERT: Q 66 ILE cc_start: 0.8920 (mt) cc_final: 0.8585 (mm) REVERT: Q 75 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8278 (mm-30) REVERT: R 26 LYS cc_start: 0.7841 (tttm) cc_final: 0.7510 (tttp) REVERT: R 100 ARG cc_start: 0.7927 (tpp80) cc_final: 0.7656 (ttm-80) REVERT: R 107 THR cc_start: 0.9078 (OUTLIER) cc_final: 0.8789 (p) REVERT: S 3 GLN cc_start: 0.8733 (mm-40) cc_final: 0.8515 (mm-40) REVERT: S 72 PHE cc_start: 0.6548 (t80) cc_final: 0.6257 (t80) REVERT: S 75 LYS cc_start: 0.7279 (tppt) cc_final: 0.6756 (tppt) REVERT: T 5 GLU cc_start: 0.8661 (tp30) cc_final: 0.7826 (tm-30) REVERT: T 9 LYS cc_start: 0.9182 (mtpt) cc_final: 0.8680 (mtmm) REVERT: T 30 LEU cc_start: 0.9159 (mm) cc_final: 0.8933 (mm) REVERT: T 32 THR cc_start: 0.9507 (m) cc_final: 0.9284 (p) REVERT: T 47 LYS cc_start: 0.7877 (tppt) cc_final: 0.7574 (tppt) REVERT: T 48 ASP cc_start: 0.6250 (t0) cc_final: 0.5957 (t0) REVERT: T 49 HIS cc_start: 0.8084 (m-70) cc_final: 0.7522 (m-70) REVERT: T 57 ARG cc_start: 0.8738 (ttt-90) cc_final: 0.8441 (ttt180) REVERT: T 71 ARG cc_start: 0.8774 (tmm-80) cc_final: 0.8463 (ttm-80) REVERT: T 81 ILE cc_start: 0.9231 (pt) cc_final: 0.8868 (mm) REVERT: T 84 LEU cc_start: 0.9177 (tp) cc_final: 0.8763 (tt) REVERT: U 9 HIS cc_start: 0.8558 (m-70) cc_final: 0.8273 (m-70) REVERT: U 16 PHE cc_start: 0.7896 (t80) cc_final: 0.7282 (t80) REVERT: U 38 PHE cc_start: 0.9318 (p90) cc_final: 0.9066 (p90) REVERT: U 67 ILE cc_start: 0.8781 (mt) cc_final: 0.8026 (mm) REVERT: V 10 ARG cc_start: 0.8984 (mtp-110) cc_final: 0.8662 (mtp85) REVERT: V 18 LYS cc_start: 0.9351 (mttp) cc_final: 0.8980 (mtmm) REVERT: V 35 LYS cc_start: 0.8587 (ttmm) cc_final: 0.8210 (ttmm) REVERT: V 39 ARG cc_start: 0.7206 (tmm-80) cc_final: 0.6413 (ttp80) REVERT: V 66 LEU cc_start: 0.8799 (mt) cc_final: 0.8503 (mp) REVERT: V 70 LYS cc_start: 0.8367 (ttpt) cc_final: 0.7990 (tttp) REVERT: W 50 TYR cc_start: 0.7804 (m-80) cc_final: 0.7427 (m-10) REVERT: X 9 PHE cc_start: 0.8624 (t80) cc_final: 0.8313 (t80) REVERT: X 22 VAL cc_start: 0.7994 (t) cc_final: 0.7762 (m) REVERT: X 30 LEU cc_start: 0.8976 (tp) cc_final: 0.8739 (tp) REVERT: X 46 LEU cc_start: 0.9310 (mp) cc_final: 0.8767 (tp) REVERT: X 72 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8239 (mm-30) REVERT: Y 4 LYS cc_start: 0.8212 (mmmt) cc_final: 0.7549 (tptp) REVERT: Y 12 GLN cc_start: 0.8800 (tt0) cc_final: 0.8517 (tt0) REVERT: Y 38 ILE cc_start: 0.8537 (mm) cc_final: 0.8307 (mt) REVERT: Y 39 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8130 (tm-30) REVERT: Y 70 LYS cc_start: 0.8628 (tmtt) cc_final: 0.8328 (tmtt) REVERT: Z 38 GLU cc_start: 0.8079 (tp30) cc_final: 0.7720 (tp30) REVERT: Z 46 ARG cc_start: 0.9267 (ttt180) cc_final: 0.8958 (ptm-80) REVERT: 8 20 HIS cc_start: 0.8441 (t-90) cc_final: 0.8147 (t-90) REVERT: 8 92 MET cc_start: 0.2343 (tpt) cc_final: 0.1813 (tpt) REVERT: 8 113 MET cc_start: 0.8291 (mtp) cc_final: 0.7807 (mtp) REVERT: 8 152 MET cc_start: 0.6053 (mmm) cc_final: 0.5668 (mmm) REVERT: 8 204 GLU cc_start: 0.8111 (tp30) cc_final: 0.7835 (pm20) REVERT: 8 216 GLU cc_start: 0.8658 (pt0) cc_final: 0.8158 (mp0) REVERT: 8 219 PHE cc_start: 0.7767 (m-80) cc_final: 0.7089 (m-80) REVERT: 8 242 GLU cc_start: 0.8302 (tm-30) cc_final: 0.8098 (tp30) REVERT: 8 243 VAL cc_start: 0.8919 (m) cc_final: 0.8617 (m) REVERT: 8 284 ARG cc_start: 0.8374 (mmm-85) cc_final: 0.8020 (tpp80) REVERT: 8 323 PHE cc_start: 0.8875 (p90) cc_final: 0.8208 (p90) outliers start: 334 outliers final: 225 residues processed: 1991 average time/residue: 1.3790 time to fit residues: 4666.3780 Evaluate side-chains 1988 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1747 time to evaluate : 6.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 74 MET Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 98 GLU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 123 LEU Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 10 LYS Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 56 MET Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 26 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 U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 187 GLU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 984 optimal weight: 10.0000 chunk 748 optimal weight: 20.0000 chunk 516 optimal weight: 9.9990 chunk 110 optimal weight: 30.0000 chunk 475 optimal weight: 5.9990 chunk 668 optimal weight: 10.0000 chunk 999 optimal weight: 20.0000 chunk 1058 optimal weight: 50.0000 chunk 522 optimal weight: 2.9990 chunk 947 optimal weight: 40.0000 chunk 285 optimal weight: 10.0000 overall best weight: 7.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 24 ASN f 72 ASN ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN n 62 ASN q 55 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 24 ASN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN G 88 GLN ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 GLN J 134 ASN ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS O 58 ASN ** O 70 HIS ** 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 42 ASN T 27 GLN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 14 ASN ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.3614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.133 166264 Z= 0.386 Angle : 0.743 13.220 248328 Z= 0.378 Chirality : 0.041 0.302 31707 Planarity : 0.006 0.066 13616 Dihedral : 23.203 175.352 82210 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 23.21 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.08 % Favored : 89.71 % Rotamer: Outliers : 7.52 % Allowed : 22.80 % Favored : 69.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.10), residues: 6298 helix: -0.75 (0.11), residues: 1918 sheet: -2.36 (0.14), residues: 1063 loop : -2.37 (0.10), residues: 3317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP b 212 HIS 0.008 0.002 HIS G 14 PHE 0.035 0.003 PHE U 39 TYR 0.028 0.002 TYR K 4 ARG 0.009 0.001 ARG Z 34 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2186 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 1793 time to evaluate : 6.790 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 65 ASP cc_start: 0.7859 (t0) cc_final: 0.7578 (t0) REVERT: b 96 LYS cc_start: 0.8020 (tttt) cc_final: 0.7818 (ttpt) REVERT: b 146 LYS cc_start: 0.7993 (mttm) cc_final: 0.6885 (mtpt) REVERT: c 28 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8003 (tm-30) REVERT: c 59 ARG cc_start: 0.8119 (tpp-160) cc_final: 0.7655 (tpp80) REVERT: c 79 LEU cc_start: 0.8883 (mt) cc_final: 0.8483 (mp) REVERT: c 173 GLN cc_start: 0.7975 (mm-40) cc_final: 0.7580 (mm-40) REVERT: d 1 MET cc_start: 0.8927 (mmm) cc_final: 0.8512 (tpp) REVERT: d 30 GLN cc_start: 0.9206 (tm-30) cc_final: 0.8978 (tm-30) REVERT: d 43 THR cc_start: 0.8129 (p) cc_final: 0.7807 (p) REVERT: d 115 GLN cc_start: 0.9069 (mm-40) cc_final: 0.8676 (mm110) REVERT: d 116 ASP cc_start: 0.8930 (t70) cc_final: 0.8691 (t0) REVERT: d 124 PHE cc_start: 0.8564 (t80) cc_final: 0.8168 (t80) REVERT: d 163 ASN cc_start: 0.8014 (t0) cc_final: 0.7768 (p0) REVERT: e 6 TYR cc_start: 0.8766 (t80) cc_final: 0.8414 (t80) REVERT: e 26 GLN cc_start: 0.8680 (tt0) cc_final: 0.8474 (tt0) REVERT: e 31 GLU cc_start: 0.8923 (tp30) cc_final: 0.8691 (tp30) REVERT: e 41 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7933 (tm-30) REVERT: e 51 ASN cc_start: 0.9243 (t0) cc_final: 0.8803 (t0) REVERT: e 132 ARG cc_start: 0.8450 (mtp-110) cc_final: 0.8061 (ptm160) REVERT: e 147 ARG cc_start: 0.8655 (tpp80) cc_final: 0.8249 (ttt180) REVERT: f 32 LEU cc_start: 0.7405 (tt) cc_final: 0.6862 (tp) REVERT: f 57 TYR cc_start: 0.4782 (m-80) cc_final: 0.4575 (m-80) REVERT: f 61 TRP cc_start: 0.7234 (m100) cc_final: 0.6900 (m100) REVERT: f 87 GLN cc_start: 0.7601 (tp40) cc_final: 0.7015 (tp40) REVERT: f 88 LEU cc_start: 0.8695 (mp) cc_final: 0.8437 (mt) REVERT: f 93 TYR cc_start: 0.7977 (m-80) cc_final: 0.7417 (m-80) REVERT: f 94 ARG cc_start: 0.8105 (mmt-90) cc_final: 0.6883 (ttp80) REVERT: f 127 GLN cc_start: 0.7615 (mt0) cc_final: 0.6583 (pm20) REVERT: f 129 GLU cc_start: 0.8254 (tt0) cc_final: 0.7469 (tp30) REVERT: f 148 ARG cc_start: 0.8690 (ttt-90) cc_final: 0.7927 (ttt90) REVERT: f 152 ARG cc_start: 0.8671 (mmt-90) cc_final: 0.8182 (tpt170) REVERT: g 8 LYS cc_start: 0.9076 (mmmt) cc_final: 0.8738 (tptp) REVERT: g 35 LYS cc_start: 0.7824 (OUTLIER) cc_final: 0.7382 (mtmm) REVERT: g 127 GLU cc_start: 0.8777 (OUTLIER) cc_final: 0.8449 (pm20) REVERT: i 124 MET cc_start: 0.7165 (ptp) cc_final: 0.6808 (ptp) REVERT: j 14 ASP cc_start: 0.8630 (m-30) cc_final: 0.7787 (m-30) REVERT: j 16 TYR cc_start: 0.8813 (m-80) cc_final: 0.8460 (m-80) REVERT: j 31 GLU cc_start: 0.8136 (tm-30) cc_final: 0.7801 (tp30) REVERT: j 52 ASP cc_start: 0.7888 (m-30) cc_final: 0.7172 (m-30) REVERT: j 76 HIS cc_start: 0.8872 (OUTLIER) cc_final: 0.8626 (t-170) REVERT: j 85 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8352 (mtmt) REVERT: k 53 LYS cc_start: 0.8299 (mmmt) cc_final: 0.7905 (mmmt) REVERT: l 27 LEU cc_start: 0.8928 (mt) cc_final: 0.8649 (mt) REVERT: l 76 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7749 (mt-10) REVERT: l 84 LYS cc_start: 0.8793 (mttp) cc_final: 0.8424 (tppt) REVERT: l 106 GLU cc_start: 0.8467 (tp30) cc_final: 0.8204 (tp30) REVERT: m 1 MET cc_start: 0.8046 (OUTLIER) cc_final: 0.7440 (ttm) REVERT: m 2 LEU cc_start: 0.8861 (mp) cc_final: 0.8628 (mp) REVERT: m 100 LYS cc_start: 0.8613 (tptp) cc_final: 0.8369 (tptp) REVERT: m 105 MET cc_start: 0.7113 (OUTLIER) cc_final: 0.6668 (mtm) REVERT: m 111 GLU cc_start: 0.8686 (tp30) cc_final: 0.8263 (tp30) REVERT: m 127 LYS cc_start: 0.7946 (tptm) cc_final: 0.7666 (tptm) REVERT: n 35 LYS cc_start: 0.8788 (tttm) cc_final: 0.8389 (tttp) REVERT: n 72 ASP cc_start: 0.8137 (t0) cc_final: 0.7890 (t0) REVERT: n 112 TYR cc_start: 0.8364 (m-80) cc_final: 0.7766 (m-80) REVERT: o 38 GLN cc_start: 0.8322 (mm110) cc_final: 0.7711 (mm110) REVERT: o 63 LYS cc_start: 0.9262 (tttm) cc_final: 0.8982 (tmtt) REVERT: o 97 PHE cc_start: 0.8901 (m-80) cc_final: 0.8344 (m-80) REVERT: o 115 LEU cc_start: 0.8584 (tp) cc_final: 0.8277 (tp) REVERT: o 116 GLN cc_start: 0.8661 (mm-40) cc_final: 0.8072 (mm110) REVERT: p 7 LEU cc_start: 0.9358 (tp) cc_final: 0.9120 (tt) REVERT: p 13 LYS cc_start: 0.8403 (ptpp) cc_final: 0.7840 (ptpp) REVERT: p 37 LYS cc_start: 0.8368 (tttp) cc_final: 0.8086 (ptpt) REVERT: p 113 LEU cc_start: 0.8569 (pt) cc_final: 0.8195 (pt) REVERT: q 18 LYS cc_start: 0.8403 (ttmt) cc_final: 0.8120 (tptt) REVERT: q 60 TRP cc_start: 0.8965 (m-10) cc_final: 0.8429 (m-10) REVERT: q 110 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8713 (mm-30) REVERT: r 24 LYS cc_start: 0.8192 (tmmt) cc_final: 0.7282 (tttt) REVERT: s 11 ARG cc_start: 0.7874 (ttp-170) cc_final: 0.7365 (ttp-170) REVERT: s 62 ASP cc_start: 0.7578 (OUTLIER) cc_final: 0.7018 (p0) REVERT: s 86 MET cc_start: 0.8157 (tpt) cc_final: 0.7847 (tpp) REVERT: t 28 ASN cc_start: 0.7835 (t0) cc_final: 0.7195 (t0) REVERT: t 54 GLU cc_start: 0.7737 (pm20) cc_final: 0.7028 (pm20) REVERT: t 69 ARG cc_start: 0.8397 (ttm-80) cc_final: 0.8104 (ttm-80) REVERT: u 6 ARG cc_start: 0.8358 (ttt180) cc_final: 0.8137 (ttt180) REVERT: u 78 LYS cc_start: 0.9317 (ptpt) cc_final: 0.8538 (tttm) REVERT: u 85 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.7714 (ptp-170) REVERT: u 96 LYS cc_start: 0.7251 (mttt) cc_final: 0.6910 (mtmt) REVERT: v 48 MET cc_start: 0.9108 (tpp) cc_final: 0.8442 (tpp) REVERT: v 51 GLN cc_start: 0.8978 (pp30) cc_final: 0.8721 (pp30) REVERT: v 75 GLN cc_start: 0.8773 (tp40) cc_final: 0.8290 (tm-30) REVERT: v 87 GLN cc_start: 0.8744 (mt0) cc_final: 0.8307 (mt0) REVERT: w 16 ARG cc_start: 0.8301 (mmt-90) cc_final: 0.8034 (mpt180) REVERT: w 35 ARG cc_start: 0.9023 (mtp-110) cc_final: 0.8460 (mtp-110) REVERT: w 47 VAL cc_start: 0.8173 (OUTLIER) cc_final: 0.7971 (m) REVERT: w 71 LYS cc_start: 0.9480 (ttpt) cc_final: 0.9143 (ptpp) REVERT: w 73 ARG cc_start: 0.7029 (ptp-110) cc_final: 0.6173 (ptp-110) REVERT: x 37 PHE cc_start: 0.9308 (m-80) cc_final: 0.8888 (m-80) REVERT: y 1 MET cc_start: 0.7931 (mmp) cc_final: 0.7284 (mmp) REVERT: y 4 LYS cc_start: 0.8664 (ptpp) cc_final: 0.8048 (ptpp) REVERT: y 17 GLU cc_start: 0.9054 (tm-30) cc_final: 0.8667 (pp20) REVERT: y 30 MET cc_start: 0.8410 (ttp) cc_final: 0.8116 (tmm) REVERT: B 14 MET cc_start: 0.8427 (mtm) cc_final: 0.8221 (mtp) REVERT: B 30 ASP cc_start: 0.7609 (t70) cc_final: 0.7302 (t70) REVERT: B 56 LYS cc_start: 0.7799 (tttm) cc_final: 0.7297 (mmtp) REVERT: D 6 GLN cc_start: 0.8715 (mm-40) cc_final: 0.8071 (mp10) REVERT: D 28 ARG cc_start: 0.8648 (mtm-85) cc_final: 0.8309 (mtp85) REVERT: D 31 LEU cc_start: 0.9662 (mm) cc_final: 0.9404 (mm) REVERT: F 17 VAL cc_start: 0.8489 (OUTLIER) cc_final: 0.8144 (m) REVERT: G 6 ARG cc_start: 0.9475 (mmm-85) cc_final: 0.9197 (mmm-85) REVERT: G 8 MET cc_start: 0.9055 (mtm) cc_final: 0.8804 (ptm) REVERT: G 17 HIS cc_start: 0.7546 (m90) cc_final: 0.6732 (m170) REVERT: G 31 PHE cc_start: 0.8887 (OUTLIER) cc_final: 0.8210 (m-80) REVERT: G 56 LEU cc_start: 0.9093 (mt) cc_final: 0.8792 (mt) REVERT: G 77 GLU cc_start: 0.9032 (tp30) cc_final: 0.8625 (pm20) REVERT: G 87 ASP cc_start: 0.8898 (p0) cc_final: 0.8342 (t70) REVERT: G 102 ASN cc_start: 0.8414 (t0) cc_final: 0.8046 (t0) REVERT: G 139 GLU cc_start: 0.8921 (pp20) cc_final: 0.8203 (pm20) REVERT: G 153 MET cc_start: 0.7948 (tmm) cc_final: 0.7259 (tmm) REVERT: G 195 VAL cc_start: 0.8642 (t) cc_final: 0.8418 (p) REVERT: G 210 THR cc_start: 0.9433 (t) cc_final: 0.9232 (p) REVERT: H 64 ARG cc_start: 0.8388 (ttp-170) cc_final: 0.8044 (mtp180) REVERT: H 113 LYS cc_start: 0.8710 (ttpp) cc_final: 0.8473 (tttt) REVERT: H 175 HIS cc_start: 0.7937 (m-70) cc_final: 0.7616 (m-70) REVERT: H 200 TRP cc_start: 0.6556 (m-90) cc_final: 0.5967 (m-90) REVERT: I 44 LYS cc_start: 0.7349 (mmmt) cc_final: 0.7102 (mmtp) REVERT: I 69 ARG cc_start: 0.8243 (tpp80) cc_final: 0.7733 (tpt-90) REVERT: I 75 TYR cc_start: 0.9101 (t80) cc_final: 0.8693 (t80) REVERT: I 140 ASP cc_start: 0.9006 (p0) cc_final: 0.8428 (p0) REVERT: I 181 PHE cc_start: 0.8618 (t80) cc_final: 0.8354 (t80) REVERT: J 13 LYS cc_start: 0.8559 (tttp) cc_final: 0.8320 (tttp) REVERT: J 63 MET cc_start: 0.8203 (ptt) cc_final: 0.7739 (ppp) REVERT: J 64 GLU cc_start: 0.9100 (mm-30) cc_final: 0.8086 (mm-30) REVERT: J 81 GLN cc_start: 0.8054 (mm110) cc_final: 0.7300 (mp10) REVERT: J 96 GLN cc_start: 0.8459 (tm-30) cc_final: 0.7871 (tm-30) REVERT: K 3 HIS cc_start: 0.8713 (OUTLIER) cc_final: 0.8365 (m-70) REVERT: K 24 ARG cc_start: 0.7857 (mtp-110) cc_final: 0.6665 (mtm-85) REVERT: K 25 TYR cc_start: 0.8386 (m-80) cc_final: 0.7319 (m-80) REVERT: K 38 ARG cc_start: 0.8377 (mmm160) cc_final: 0.7704 (mtm-85) REVERT: K 39 LEU cc_start: 0.9420 (mt) cc_final: 0.9184 (mm) REVERT: K 45 ARG cc_start: 0.8790 (mtm110) cc_final: 0.8525 (mtm110) REVERT: L 27 ASN cc_start: 0.9354 (m-40) cc_final: 0.8948 (t0) REVERT: L 47 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7735 (tp30) REVERT: L 67 ASN cc_start: 0.9034 (m-40) cc_final: 0.8484 (t0) REVERT: L 100 MET cc_start: 0.8980 (mtm) cc_final: 0.8148 (mtm) REVERT: L 110 ARG cc_start: 0.8786 (ptm160) cc_final: 0.8432 (ttp80) REVERT: L 147 ASN cc_start: 0.9147 (m-40) cc_final: 0.8581 (t0) REVERT: M 20 ASN cc_start: 0.8971 (m110) cc_final: 0.8422 (t0) REVERT: M 40 LYS cc_start: 0.8866 (ttmt) cc_final: 0.8456 (ttmt) REVERT: M 57 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8221 (tp30) REVERT: M 63 LYS cc_start: 0.9249 (mtpp) cc_final: 0.9026 (mtpp) REVERT: M 64 TYR cc_start: 0.7970 (m-80) cc_final: 0.7710 (m-80) REVERT: M 95 MET cc_start: 0.8076 (ptt) cc_final: 0.7667 (ttp) REVERT: M 98 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8046 (pp) REVERT: M 112 ASP cc_start: 0.9134 (p0) cc_final: 0.8830 (p0) REVERT: M 116 ARG cc_start: 0.8847 (mtt-85) cc_final: 0.8448 (mtt-85) REVERT: N 41 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7812 (pt0) REVERT: N 55 ASP cc_start: 0.8611 (m-30) cc_final: 0.7414 (t0) REVERT: N 63 TYR cc_start: 0.7064 (t80) cc_final: 0.6623 (t80) REVERT: N 74 GLN cc_start: 0.8778 (mt0) cc_final: 0.8446 (mm-40) REVERT: O 14 ASP cc_start: 0.7499 (OUTLIER) cc_final: 0.7220 (p0) REVERT: O 55 PRO cc_start: 0.8479 (Cg_endo) cc_final: 0.8227 (Cg_exo) REVERT: P 63 GLN cc_start: 0.9213 (tt0) cc_final: 0.8574 (mm110) REVERT: P 105 ARG cc_start: 0.7796 (ttm-80) cc_final: 0.7483 (ttm-80) REVERT: Q 37 TYR cc_start: 0.7390 (p90) cc_final: 0.7052 (p90) REVERT: Q 66 ILE cc_start: 0.8985 (mt) cc_final: 0.8642 (mm) REVERT: Q 75 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8311 (mm-30) REVERT: R 80 MET cc_start: 0.8897 (mtm) cc_final: 0.8403 (mmm) REVERT: S 3 GLN cc_start: 0.8734 (mm-40) cc_final: 0.8489 (mm-40) REVERT: S 72 PHE cc_start: 0.7124 (t80) cc_final: 0.6262 (t80) REVERT: T 5 GLU cc_start: 0.8596 (tp30) cc_final: 0.7680 (tm-30) REVERT: T 9 LYS cc_start: 0.9178 (mtpt) cc_final: 0.8606 (mtmm) REVERT: T 32 THR cc_start: 0.9559 (m) cc_final: 0.9296 (p) REVERT: T 48 ASP cc_start: 0.6364 (t0) cc_final: 0.6060 (t0) REVERT: T 57 ARG cc_start: 0.8757 (ttt-90) cc_final: 0.8517 (ttt180) REVERT: T 81 ILE cc_start: 0.9265 (pt) cc_final: 0.8774 (mm) REVERT: T 84 LEU cc_start: 0.9198 (tp) cc_final: 0.8743 (tt) REVERT: U 9 HIS cc_start: 0.8481 (m-70) cc_final: 0.8185 (m-70) REVERT: U 16 PHE cc_start: 0.7746 (t80) cc_final: 0.7118 (t80) REVERT: U 38 PHE cc_start: 0.9338 (p90) cc_final: 0.9101 (p90) REVERT: U 67 ILE cc_start: 0.8872 (mt) cc_final: 0.8590 (mt) REVERT: V 10 ARG cc_start: 0.8983 (mtp-110) cc_final: 0.8685 (mtp85) REVERT: V 18 LYS cc_start: 0.9362 (mttp) cc_final: 0.9034 (mtmm) REVERT: V 66 LEU cc_start: 0.8852 (mt) cc_final: 0.8531 (mp) REVERT: V 70 LYS cc_start: 0.8318 (ttpt) cc_final: 0.7968 (tttp) REVERT: W 50 TYR cc_start: 0.7811 (m-80) cc_final: 0.7391 (m-80) REVERT: X 9 PHE cc_start: 0.8615 (t80) cc_final: 0.8328 (t80) REVERT: X 22 VAL cc_start: 0.8038 (t) cc_final: 0.7769 (m) REVERT: X 43 MET cc_start: 0.9304 (mmm) cc_final: 0.8612 (mmm) REVERT: X 46 LEU cc_start: 0.9331 (mp) cc_final: 0.8859 (tp) REVERT: X 65 MET cc_start: 0.8047 (mpp) cc_final: 0.7828 (mpp) REVERT: X 72 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8386 (tp30) REVERT: Y 12 GLN cc_start: 0.8836 (tt0) cc_final: 0.8555 (tt0) REVERT: Y 20 ASN cc_start: 0.7898 (t0) cc_final: 0.7464 (t0) REVERT: Y 24 ARG cc_start: 0.8231 (mtt180) cc_final: 0.7724 (mtt180) REVERT: Y 38 ILE cc_start: 0.8651 (mm) cc_final: 0.8407 (mt) REVERT: Y 39 GLU cc_start: 0.8435 (mm-30) cc_final: 0.8085 (tm-30) REVERT: Y 53 MET cc_start: 0.8923 (tmm) cc_final: 0.8677 (tmm) REVERT: Y 70 LYS cc_start: 0.8701 (tmtt) cc_final: 0.8412 (tttm) REVERT: Y 73 ARG cc_start: 0.8774 (ttm170) cc_final: 0.8297 (ptp-170) REVERT: Z 46 ARG cc_start: 0.9322 (ttt180) cc_final: 0.8878 (ptm-80) REVERT: 8 20 HIS cc_start: 0.8527 (t-90) cc_final: 0.8291 (t70) REVERT: 8 92 MET cc_start: 0.2395 (tpt) cc_final: 0.1900 (tpt) REVERT: 8 146 LEU cc_start: 0.9149 (tp) cc_final: 0.8825 (mt) REVERT: 8 216 GLU cc_start: 0.8547 (pt0) cc_final: 0.7879 (mp0) REVERT: 8 249 LYS cc_start: 0.9030 (ttpp) cc_final: 0.8720 (ttpp) REVERT: 8 284 ARG cc_start: 0.8317 (mmm-85) cc_final: 0.7984 (tpp80) outliers start: 393 outliers final: 308 residues processed: 1953 average time/residue: 1.3949 time to fit residues: 4650.8986 Evaluate side-chains 2025 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1702 time to evaluate : 6.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 271 SER Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 114 ARG Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 140 ILE Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 44 LYS Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 105 MET Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 21 PHE Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain T residue 28 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 U residue 69 ASP Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 187 GLU Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 115 GLN Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 292 VAL Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 360 VAL Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 881 optimal weight: 20.0000 chunk 600 optimal weight: 30.0000 chunk 15 optimal weight: 10.0000 chunk 788 optimal weight: 10.0000 chunk 436 optimal weight: 7.9990 chunk 903 optimal weight: 10.0000 chunk 731 optimal weight: 10.0000 chunk 1 optimal weight: 0.9980 chunk 540 optimal weight: 30.0000 chunk 950 optimal weight: 50.0000 chunk 267 optimal weight: 7.9990 overall best weight: 7.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 167 ASN d 163 ASN f 142 GLN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 145 ASN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS N 49 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 ASN Q 5 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN a 20 GLN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 160 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.3972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.112 166264 Z= 0.364 Angle : 0.722 13.759 248328 Z= 0.367 Chirality : 0.040 0.352 31707 Planarity : 0.005 0.080 13616 Dihedral : 23.349 174.832 82210 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 23.06 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.61 % Favored : 89.23 % Rotamer: Outliers : 8.07 % Allowed : 24.30 % Favored : 67.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.10), residues: 6298 helix: -0.62 (0.11), residues: 1924 sheet: -2.33 (0.15), residues: 1041 loop : -2.32 (0.10), residues: 3333 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP X 33 HIS 0.008 0.002 HIS O 56 PHE 0.042 0.002 PHE g 46 TYR 0.022 0.002 TYR 8 332 ARG 0.010 0.001 ARG K 91 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2172 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 1750 time to evaluate : 6.799 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 57 HIS cc_start: 0.8023 (t-90) cc_final: 0.7754 (t-170) REVERT: b 65 ASP cc_start: 0.7913 (t0) cc_final: 0.7597 (t0) REVERT: b 96 LYS cc_start: 0.8051 (tttt) cc_final: 0.7824 (ttpt) REVERT: b 146 LYS cc_start: 0.8012 (mttm) cc_final: 0.7685 (mttt) REVERT: b 200 MET cc_start: 0.8914 (mtp) cc_final: 0.8187 (mpp) REVERT: c 28 GLU cc_start: 0.8453 (tm-30) cc_final: 0.8013 (tm-30) REVERT: c 40 LEU cc_start: 0.9427 (tt) cc_final: 0.9193 (tp) REVERT: c 59 ARG cc_start: 0.8182 (tpp-160) cc_final: 0.7791 (tpp80) REVERT: c 79 LEU cc_start: 0.8926 (mt) cc_final: 0.8562 (mp) REVERT: c 201 LEU cc_start: 0.9227 (mm) cc_final: 0.8965 (mt) REVERT: d 1 MET cc_start: 0.8997 (mmm) cc_final: 0.8532 (tpp) REVERT: d 30 GLN cc_start: 0.9239 (tm-30) cc_final: 0.9018 (tm-30) REVERT: d 43 THR cc_start: 0.8143 (p) cc_final: 0.7825 (p) REVERT: d 115 GLN cc_start: 0.9023 (mm-40) cc_final: 0.8664 (mm110) REVERT: d 124 PHE cc_start: 0.8596 (t80) cc_final: 0.8110 (t80) REVERT: e 6 TYR cc_start: 0.8894 (t80) cc_final: 0.8607 (t80) REVERT: e 31 GLU cc_start: 0.8974 (tp30) cc_final: 0.8738 (tp30) REVERT: e 41 GLU cc_start: 0.8391 (mm-30) cc_final: 0.7944 (tm-30) REVERT: e 51 ASN cc_start: 0.9240 (t0) cc_final: 0.8797 (t0) REVERT: e 56 LEU cc_start: 0.7344 (OUTLIER) cc_final: 0.6487 (mp) REVERT: e 132 ARG cc_start: 0.8341 (mtp-110) cc_final: 0.7982 (ptm160) REVERT: e 147 ARG cc_start: 0.8702 (tpp80) cc_final: 0.8305 (ttt180) REVERT: f 61 TRP cc_start: 0.7250 (m100) cc_final: 0.6946 (m100) REVERT: f 87 GLN cc_start: 0.7529 (tp40) cc_final: 0.6858 (tp40) REVERT: f 88 LEU cc_start: 0.8693 (mp) cc_final: 0.8398 (mt) REVERT: f 93 TYR cc_start: 0.7911 (m-80) cc_final: 0.7495 (m-80) REVERT: f 94 ARG cc_start: 0.8146 (mmt-90) cc_final: 0.6814 (ttp80) REVERT: f 104 LEU cc_start: 0.8243 (mt) cc_final: 0.7846 (mp) REVERT: f 127 GLN cc_start: 0.7581 (mt0) cc_final: 0.6596 (pm20) REVERT: f 129 GLU cc_start: 0.8274 (tt0) cc_final: 0.7470 (tp30) REVERT: f 148 ARG cc_start: 0.8697 (ttt-90) cc_final: 0.8320 (ttt90) REVERT: f 152 ARG cc_start: 0.8674 (mmt-90) cc_final: 0.8293 (tpt170) REVERT: g 8 LYS cc_start: 0.9084 (mmmt) cc_final: 0.8722 (tptp) REVERT: g 35 LYS cc_start: 0.7672 (OUTLIER) cc_final: 0.7339 (mtmm) REVERT: i 35 MET cc_start: 0.3141 (mmm) cc_final: 0.2210 (mpp) REVERT: i 102 ARG cc_start: 0.8404 (mmm160) cc_final: 0.8000 (mmm160) REVERT: i 124 MET cc_start: 0.7073 (ptp) cc_final: 0.6848 (ptp) REVERT: j 14 ASP cc_start: 0.8605 (m-30) cc_final: 0.7877 (m-30) REVERT: j 16 TYR cc_start: 0.8660 (m-80) cc_final: 0.8200 (m-80) REVERT: j 31 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7589 (tp30) REVERT: j 49 ASP cc_start: 0.8792 (p0) cc_final: 0.8578 (p0) REVERT: j 52 ASP cc_start: 0.7917 (m-30) cc_final: 0.7278 (m-30) REVERT: j 76 HIS cc_start: 0.8792 (OUTLIER) cc_final: 0.8501 (t-170) REVERT: j 85 LYS cc_start: 0.8563 (OUTLIER) cc_final: 0.8347 (mtmt) REVERT: k 30 ARG cc_start: 0.8994 (tpt-90) cc_final: 0.8543 (ttt90) REVERT: k 53 LYS cc_start: 0.8328 (mmmt) cc_final: 0.8005 (mmmt) REVERT: l 27 LEU cc_start: 0.8920 (mt) cc_final: 0.8640 (mt) REVERT: l 76 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7900 (mt-10) REVERT: l 84 LYS cc_start: 0.8786 (mttp) cc_final: 0.8437 (tppt) REVERT: l 104 GLN cc_start: 0.8527 (mm-40) cc_final: 0.8298 (mm-40) REVERT: l 106 GLU cc_start: 0.8607 (tp30) cc_final: 0.8321 (tp30) REVERT: m 1 MET cc_start: 0.8136 (OUTLIER) cc_final: 0.7625 (ttm) REVERT: m 2 LEU cc_start: 0.8866 (mp) cc_final: 0.8614 (mp) REVERT: m 40 ARG cc_start: 0.8777 (OUTLIER) cc_final: 0.8333 (ptp-170) REVERT: n 9 GLN cc_start: 0.7975 (tt0) cc_final: 0.7584 (pt0) REVERT: n 35 LYS cc_start: 0.8794 (tttm) cc_final: 0.8361 (tttp) REVERT: n 72 ASP cc_start: 0.8035 (t0) cc_final: 0.7759 (t0) REVERT: n 100 CYS cc_start: 0.8618 (t) cc_final: 0.8159 (t) REVERT: n 112 TYR cc_start: 0.8357 (m-80) cc_final: 0.7903 (m-80) REVERT: o 31 THR cc_start: 0.8647 (m) cc_final: 0.8417 (p) REVERT: o 38 GLN cc_start: 0.8446 (mm110) cc_final: 0.7805 (mm110) REVERT: o 115 LEU cc_start: 0.8605 (tp) cc_final: 0.8316 (tp) REVERT: o 116 GLN cc_start: 0.8676 (mm-40) cc_final: 0.8071 (mm110) REVERT: p 7 LEU cc_start: 0.9371 (tp) cc_final: 0.9136 (tt) REVERT: p 23 ASP cc_start: 0.8491 (m-30) cc_final: 0.8267 (t0) REVERT: p 37 LYS cc_start: 0.8300 (tttp) cc_final: 0.8060 (ptpt) REVERT: q 18 LYS cc_start: 0.8402 (ttmt) cc_final: 0.8127 (tptt) REVERT: q 60 TRP cc_start: 0.9002 (m-10) cc_final: 0.8472 (m-10) REVERT: q 110 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8739 (mm-30) REVERT: s 11 ARG cc_start: 0.7855 (ttp-170) cc_final: 0.7370 (ttp-170) REVERT: s 62 ASP cc_start: 0.7436 (OUTLIER) cc_final: 0.6898 (p0) REVERT: s 83 LYS cc_start: 0.8478 (OUTLIER) cc_final: 0.8235 (mmmm) REVERT: s 84 ARG cc_start: 0.8997 (mmt-90) cc_final: 0.8606 (mmt-90) REVERT: s 86 MET cc_start: 0.8158 (tpt) cc_final: 0.7812 (tpp) REVERT: t 54 GLU cc_start: 0.7814 (pm20) cc_final: 0.7124 (pm20) REVERT: t 69 ARG cc_start: 0.8364 (ttm-80) cc_final: 0.8095 (ttm-80) REVERT: u 5 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8273 (ptp-110) REVERT: u 78 LYS cc_start: 0.9320 (ptpt) cc_final: 0.8537 (tttm) REVERT: u 96 LYS cc_start: 0.7318 (mttt) cc_final: 0.6987 (mtmt) REVERT: v 48 MET cc_start: 0.9130 (tpp) cc_final: 0.8427 (tpp) REVERT: v 51 GLN cc_start: 0.9010 (pp30) cc_final: 0.8748 (pp30) REVERT: v 62 THR cc_start: 0.9184 (OUTLIER) cc_final: 0.8843 (m) REVERT: v 75 GLN cc_start: 0.8749 (tp40) cc_final: 0.8301 (tm-30) REVERT: v 87 GLN cc_start: 0.8731 (mt0) cc_final: 0.8476 (mt0) REVERT: w 12 SER cc_start: 0.8506 (p) cc_final: 0.8116 (m) REVERT: w 16 ARG cc_start: 0.8265 (mmt-90) cc_final: 0.7956 (mpt180) REVERT: w 35 ARG cc_start: 0.8939 (mtp-110) cc_final: 0.8184 (mtp-110) REVERT: w 71 LYS cc_start: 0.9485 (ttpt) cc_final: 0.9158 (ptpp) REVERT: x 5 GLN cc_start: 0.8736 (mm-40) cc_final: 0.8428 (mt0) REVERT: x 37 PHE cc_start: 0.9275 (m-80) cc_final: 0.8855 (m-80) REVERT: y 1 MET cc_start: 0.7870 (mmp) cc_final: 0.7245 (mmp) REVERT: y 4 LYS cc_start: 0.8806 (OUTLIER) cc_final: 0.8211 (ptpp) REVERT: y 17 GLU cc_start: 0.9011 (OUTLIER) cc_final: 0.8708 (pp20) REVERT: y 30 MET cc_start: 0.8406 (ttp) cc_final: 0.8164 (tmm) REVERT: B 48 TYR cc_start: 0.8272 (t80) cc_final: 0.7809 (t80) REVERT: B 54 ILE cc_start: 0.7177 (mm) cc_final: 0.6947 (tp) REVERT: B 56 LYS cc_start: 0.7732 (tttm) cc_final: 0.7324 (mmtm) REVERT: D 28 ARG cc_start: 0.8724 (mtm-85) cc_final: 0.8321 (mtp85) REVERT: D 31 LEU cc_start: 0.9648 (OUTLIER) cc_final: 0.9431 (mm) REVERT: F 1 MET cc_start: 0.6454 (ptm) cc_final: 0.6193 (ptt) REVERT: F 17 VAL cc_start: 0.8325 (OUTLIER) cc_final: 0.8049 (m) REVERT: F 37 GLN cc_start: 0.7741 (tt0) cc_final: 0.7198 (tt0) REVERT: G 6 ARG cc_start: 0.9468 (mmm-85) cc_final: 0.9194 (mmm-85) REVERT: G 8 MET cc_start: 0.9016 (mtm) cc_final: 0.8759 (ptm) REVERT: G 31 PHE cc_start: 0.8704 (OUTLIER) cc_final: 0.8145 (m-80) REVERT: G 56 LEU cc_start: 0.9150 (mt) cc_final: 0.8927 (mt) REVERT: G 77 GLU cc_start: 0.9033 (tp30) cc_final: 0.8585 (pm20) REVERT: G 87 ASP cc_start: 0.8874 (p0) cc_final: 0.8225 (t0) REVERT: G 139 GLU cc_start: 0.8904 (pp20) cc_final: 0.8681 (pp20) REVERT: G 141 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8325 (mm-30) REVERT: G 153 MET cc_start: 0.7925 (tmm) cc_final: 0.7150 (tmm) REVERT: H 175 HIS cc_start: 0.7965 (m-70) cc_final: 0.7614 (m-70) REVERT: H 195 ILE cc_start: 0.8920 (mm) cc_final: 0.8665 (tp) REVERT: I 7 LYS cc_start: 0.8855 (pttm) cc_final: 0.8439 (pttp) REVERT: I 20 LEU cc_start: 0.9223 (mp) cc_final: 0.9003 (mp) REVERT: I 59 LYS cc_start: 0.8525 (pttt) cc_final: 0.8313 (ptmm) REVERT: I 69 ARG cc_start: 0.8205 (tpp80) cc_final: 0.7725 (tpt-90) REVERT: I 75 TYR cc_start: 0.9063 (t80) cc_final: 0.8597 (t80) REVERT: I 115 GLN cc_start: 0.8459 (tp-100) cc_final: 0.8178 (tp-100) REVERT: I 140 ASP cc_start: 0.8930 (p0) cc_final: 0.8318 (p0) REVERT: I 181 PHE cc_start: 0.8610 (t80) cc_final: 0.8388 (t80) REVERT: J 13 LYS cc_start: 0.8420 (tttp) cc_final: 0.8162 (tttp) REVERT: J 60 GLN cc_start: 0.8909 (mm-40) cc_final: 0.8399 (mp10) REVERT: J 63 MET cc_start: 0.8163 (OUTLIER) cc_final: 0.7695 (ppp) REVERT: J 64 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8124 (mm-30) REVERT: J 81 GLN cc_start: 0.8164 (mm110) cc_final: 0.7138 (mp10) REVERT: J 96 GLN cc_start: 0.8381 (tm-30) cc_final: 0.7776 (tm-30) REVERT: K 3 HIS cc_start: 0.8606 (OUTLIER) cc_final: 0.8230 (m-70) REVERT: K 24 ARG cc_start: 0.7871 (mtp-110) cc_final: 0.6904 (mtm-85) REVERT: K 25 TYR cc_start: 0.8330 (m-80) cc_final: 0.8052 (m-80) REVERT: K 38 ARG cc_start: 0.8433 (mmm160) cc_final: 0.7554 (mtm-85) REVERT: K 39 LEU cc_start: 0.9415 (mt) cc_final: 0.9173 (mm) REVERT: K 62 MET cc_start: 0.8400 (mmm) cc_final: 0.7930 (mmm) REVERT: K 88 MET cc_start: 0.8588 (ptm) cc_final: 0.8335 (ptm) REVERT: L 27 ASN cc_start: 0.9353 (m-40) cc_final: 0.8929 (t0) REVERT: L 34 LYS cc_start: 0.8722 (mttt) cc_final: 0.8478 (mmtp) REVERT: L 47 GLU cc_start: 0.8539 (OUTLIER) cc_final: 0.7723 (tp30) REVERT: L 67 ASN cc_start: 0.9080 (m-40) cc_final: 0.8445 (t0) REVERT: L 78 ARG cc_start: 0.4059 (OUTLIER) cc_final: 0.3690 (ptp90) REVERT: L 100 MET cc_start: 0.8864 (mtm) cc_final: 0.8596 (mtp) REVERT: L 110 ARG cc_start: 0.8815 (ptm160) cc_final: 0.8456 (ttp80) REVERT: M 20 ASN cc_start: 0.8930 (m110) cc_final: 0.8461 (t0) REVERT: M 40 LYS cc_start: 0.8865 (ttmt) cc_final: 0.8503 (ttmt) REVERT: M 57 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8191 (tp30) REVERT: M 98 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.7897 (pp) REVERT: M 112 ASP cc_start: 0.9106 (p0) cc_final: 0.8783 (p0) REVERT: M 116 ARG cc_start: 0.8944 (mtt-85) cc_final: 0.8347 (mtt-85) REVERT: N 55 ASP cc_start: 0.8407 (m-30) cc_final: 0.7375 (t0) REVERT: N 63 TYR cc_start: 0.7139 (t80) cc_final: 0.6893 (t80) REVERT: N 74 GLN cc_start: 0.8692 (mt0) cc_final: 0.8338 (mm-40) REVERT: O 14 ASP cc_start: 0.7488 (OUTLIER) cc_final: 0.7213 (p0) REVERT: O 47 GLU cc_start: 0.7482 (OUTLIER) cc_final: 0.6902 (tp30) REVERT: O 55 PRO cc_start: 0.8481 (Cg_endo) cc_final: 0.8226 (Cg_exo) REVERT: P 63 GLN cc_start: 0.9159 (tt0) cc_final: 0.8626 (tp40) REVERT: Q 37 TYR cc_start: 0.7419 (p90) cc_final: 0.6990 (p90) REVERT: Q 66 ILE cc_start: 0.8969 (mt) cc_final: 0.8613 (mm) REVERT: Q 75 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8309 (mm-30) REVERT: R 79 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8649 (mm) REVERT: S 3 GLN cc_start: 0.8720 (mm-40) cc_final: 0.8497 (mm-40) REVERT: S 42 ASN cc_start: 0.9261 (m-40) cc_final: 0.8963 (p0) REVERT: S 72 PHE cc_start: 0.7016 (t80) cc_final: 0.6396 (t80) REVERT: S 75 LYS cc_start: 0.7501 (tppt) cc_final: 0.6777 (tppt) REVERT: T 5 GLU cc_start: 0.8607 (tp30) cc_final: 0.7725 (tm-30) REVERT: T 9 LYS cc_start: 0.9207 (mtpt) cc_final: 0.8618 (mtmm) REVERT: T 32 THR cc_start: 0.9545 (m) cc_final: 0.9300 (p) REVERT: T 48 ASP cc_start: 0.6261 (t0) cc_final: 0.5952 (t0) REVERT: T 57 ARG cc_start: 0.8800 (ttt-90) cc_final: 0.8540 (ttt180) REVERT: T 84 LEU cc_start: 0.9178 (tp) cc_final: 0.8721 (tt) REVERT: U 9 HIS cc_start: 0.8455 (m-70) cc_final: 0.8214 (m-70) REVERT: U 16 PHE cc_start: 0.7731 (t80) cc_final: 0.6922 (t80) REVERT: U 38 PHE cc_start: 0.9364 (p90) cc_final: 0.9144 (p90) REVERT: U 40 ASN cc_start: 0.8999 (t0) cc_final: 0.8200 (p0) REVERT: U 67 ILE cc_start: 0.8889 (mt) cc_final: 0.8621 (mt) REVERT: V 18 LYS cc_start: 0.9360 (mttp) cc_final: 0.8995 (mtmm) REVERT: V 19 SER cc_start: 0.8339 (m) cc_final: 0.7894 (t) REVERT: V 66 LEU cc_start: 0.8868 (mt) cc_final: 0.8539 (mp) REVERT: W 22 TYR cc_start: 0.8999 (p90) cc_final: 0.8748 (p90) REVERT: W 50 TYR cc_start: 0.7857 (m-80) cc_final: 0.7606 (m-80) REVERT: X 9 PHE cc_start: 0.8582 (t80) cc_final: 0.8321 (t80) REVERT: X 22 VAL cc_start: 0.8027 (t) cc_final: 0.7800 (m) REVERT: X 43 MET cc_start: 0.9317 (mmm) cc_final: 0.8589 (mmm) REVERT: X 46 LEU cc_start: 0.9262 (mp) cc_final: 0.8877 (tp) REVERT: X 72 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8383 (tp30) REVERT: Y 12 GLN cc_start: 0.8822 (tt0) cc_final: 0.8554 (tt0) REVERT: Y 20 ASN cc_start: 0.7818 (t0) cc_final: 0.7531 (t0) REVERT: Y 24 ARG cc_start: 0.8321 (mtt180) cc_final: 0.8030 (mtt180) REVERT: Y 38 ILE cc_start: 0.8642 (mm) cc_final: 0.8406 (mt) REVERT: Y 39 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8161 (tm-30) REVERT: Y 53 MET cc_start: 0.8921 (tmm) cc_final: 0.8643 (tmm) REVERT: Y 70 LYS cc_start: 0.8679 (tmtt) cc_final: 0.8299 (ttpt) REVERT: Z 38 GLU cc_start: 0.8419 (mm-30) cc_final: 0.7927 (tp30) REVERT: Z 46 ARG cc_start: 0.9266 (ttt180) cc_final: 0.9017 (ptm-80) REVERT: 8 20 HIS cc_start: 0.8419 (t-90) cc_final: 0.8206 (t70) REVERT: 8 92 MET cc_start: 0.2976 (tpt) cc_final: 0.2466 (tpt) REVERT: 8 146 LEU cc_start: 0.9132 (tp) cc_final: 0.8754 (mt) REVERT: 8 216 GLU cc_start: 0.8524 (pt0) cc_final: 0.7959 (mp0) REVERT: 8 249 LYS cc_start: 0.9026 (ttpp) cc_final: 0.8702 (ttpp) REVERT: 8 369 MET cc_start: 0.7224 (mmm) cc_final: 0.6949 (mtp) outliers start: 422 outliers final: 330 residues processed: 1945 average time/residue: 1.3762 time to fit residues: 4571.1027 Evaluate side-chains 2044 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1691 time to evaluate : 6.779 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 271 SER Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 108 ILE Chi-restraints excluded: chain d residue 141 MET Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 104 GLU Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 21 PHE Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 83 LYS Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 15 HIS Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain T residue 4 THR 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 U residue 69 ASP Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 115 GLN Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 292 VAL Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 356 optimal weight: 7.9990 chunk 953 optimal weight: 10.0000 chunk 209 optimal weight: 5.9990 chunk 621 optimal weight: 30.0000 chunk 261 optimal weight: 0.5980 chunk 1059 optimal weight: 9.9990 chunk 879 optimal weight: 10.0000 chunk 490 optimal weight: 8.9990 chunk 88 optimal weight: 9.9990 chunk 350 optimal weight: 30.0000 chunk 556 optimal weight: 6.9990 overall best weight: 6.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 133 ASN c 134 HIS c 173 GLN d 62 GLN f 19 ASN f 37 ASN f 142 GLN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 82 HIS ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN G 38 HIS G 92 ASN ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 134 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS N 4 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 GLN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8303 moved from start: 0.4160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 166264 Z= 0.309 Angle : 0.687 15.166 248328 Z= 0.350 Chirality : 0.038 0.345 31707 Planarity : 0.005 0.068 13616 Dihedral : 23.395 174.818 82210 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 22.06 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.99 % Favored : 89.87 % Rotamer: Outliers : 8.04 % Allowed : 25.79 % Favored : 66.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.10), residues: 6298 helix: -0.42 (0.12), residues: 1921 sheet: -2.27 (0.15), residues: 1038 loop : -2.24 (0.10), residues: 3339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP S 41 HIS 0.023 0.002 HIS G 38 PHE 0.028 0.002 PHE u 94 TYR 0.029 0.002 TYR J 49 ARG 0.011 0.001 ARG N 32 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2179 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 1759 time to evaluate : 6.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 57 HIS cc_start: 0.8009 (t-90) cc_final: 0.7739 (t-170) REVERT: b 65 ASP cc_start: 0.7961 (t0) cc_final: 0.7718 (t0) REVERT: b 146 LYS cc_start: 0.8012 (mttm) cc_final: 0.7708 (mttt) REVERT: b 200 MET cc_start: 0.8924 (mtp) cc_final: 0.8220 (mpp) REVERT: c 28 GLU cc_start: 0.8434 (tm-30) cc_final: 0.8136 (tm-30) REVERT: c 40 LEU cc_start: 0.9477 (tt) cc_final: 0.9273 (tp) REVERT: c 59 ARG cc_start: 0.8142 (tpp-160) cc_final: 0.7724 (tpp80) REVERT: c 79 LEU cc_start: 0.8922 (mt) cc_final: 0.8561 (mp) REVERT: c 201 LEU cc_start: 0.9202 (mm) cc_final: 0.8960 (mt) REVERT: d 1 MET cc_start: 0.8758 (mmm) cc_final: 0.8472 (tpp) REVERT: d 30 GLN cc_start: 0.9385 (tm-30) cc_final: 0.9162 (tm-30) REVERT: d 43 THR cc_start: 0.8146 (p) cc_final: 0.7826 (p) REVERT: d 115 GLN cc_start: 0.9097 (mm-40) cc_final: 0.8807 (mm110) REVERT: d 124 PHE cc_start: 0.8612 (t80) cc_final: 0.8033 (t80) REVERT: d 195 GLN cc_start: 0.9172 (mt0) cc_final: 0.8791 (mt0) REVERT: e 26 GLN cc_start: 0.8717 (tt0) cc_final: 0.8515 (mt0) REVERT: e 31 GLU cc_start: 0.8915 (tp30) cc_final: 0.8658 (tp30) REVERT: e 41 GLU cc_start: 0.8405 (mm-30) cc_final: 0.7928 (tm-30) REVERT: e 51 ASN cc_start: 0.9265 (t0) cc_final: 0.8890 (t0) REVERT: e 56 LEU cc_start: 0.7032 (OUTLIER) cc_final: 0.6708 (mp) REVERT: e 132 ARG cc_start: 0.8334 (mtp-110) cc_final: 0.7986 (ptm160) REVERT: e 147 ARG cc_start: 0.8659 (tpp80) cc_final: 0.8341 (ttt180) REVERT: f 61 TRP cc_start: 0.7282 (m100) cc_final: 0.6988 (m100) REVERT: f 87 GLN cc_start: 0.7520 (tp40) cc_final: 0.7203 (tp40) REVERT: f 93 TYR cc_start: 0.8036 (m-80) cc_final: 0.7486 (m-80) REVERT: f 94 ARG cc_start: 0.8060 (mmt-90) cc_final: 0.6796 (ttp80) REVERT: f 104 LEU cc_start: 0.8475 (mt) cc_final: 0.8015 (mp) REVERT: f 112 VAL cc_start: 0.8344 (t) cc_final: 0.8062 (p) REVERT: f 127 GLN cc_start: 0.7577 (mt0) cc_final: 0.6568 (pm20) REVERT: f 148 ARG cc_start: 0.8657 (ttt-90) cc_final: 0.8246 (ttt90) REVERT: f 152 ARG cc_start: 0.8703 (mmt-90) cc_final: 0.8316 (tpt170) REVERT: g 8 LYS cc_start: 0.9048 (mmmt) cc_final: 0.8704 (tptp) REVERT: g 35 LYS cc_start: 0.7624 (OUTLIER) cc_final: 0.7307 (mtmm) REVERT: h 1 MET cc_start: 0.6048 (mtp) cc_final: 0.5556 (mmm) REVERT: i 35 MET cc_start: 0.3421 (mmm) cc_final: 0.2520 (mpp) REVERT: i 124 MET cc_start: 0.6977 (ptp) cc_final: 0.6707 (ptp) REVERT: j 14 ASP cc_start: 0.8563 (m-30) cc_final: 0.7888 (m-30) REVERT: j 16 TYR cc_start: 0.8687 (m-80) cc_final: 0.8274 (m-80) REVERT: j 31 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7573 (tp30) REVERT: j 52 ASP cc_start: 0.7884 (m-30) cc_final: 0.7312 (m-30) REVERT: j 85 LYS cc_start: 0.8538 (OUTLIER) cc_final: 0.8305 (mtmt) REVERT: j 92 MET cc_start: 0.8638 (mmm) cc_final: 0.8185 (tmm) REVERT: k 30 ARG cc_start: 0.8969 (tpt-90) cc_final: 0.8526 (ttt90) REVERT: k 45 GLU cc_start: 0.8087 (pp20) cc_final: 0.7686 (pp20) REVERT: k 71 ARG cc_start: 0.7852 (mtp-110) cc_final: 0.7597 (mtm-85) REVERT: l 27 LEU cc_start: 0.8913 (mt) cc_final: 0.8638 (mt) REVERT: l 76 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7886 (mt-10) REVERT: l 84 LYS cc_start: 0.8803 (mttp) cc_final: 0.8431 (tppt) REVERT: l 106 GLU cc_start: 0.8665 (tp30) cc_final: 0.8391 (tp30) REVERT: m 1 MET cc_start: 0.8109 (OUTLIER) cc_final: 0.7656 (ttm) REVERT: m 2 LEU cc_start: 0.8845 (mp) cc_final: 0.8588 (mp) REVERT: m 100 LYS cc_start: 0.8651 (tptp) cc_final: 0.8273 (tptp) REVERT: n 35 LYS cc_start: 0.8802 (tttm) cc_final: 0.8395 (tttp) REVERT: n 72 ASP cc_start: 0.7966 (t0) cc_final: 0.7705 (t0) REVERT: n 100 CYS cc_start: 0.8519 (t) cc_final: 0.8118 (t) REVERT: n 112 TYR cc_start: 0.8360 (m-80) cc_final: 0.7917 (m-80) REVERT: o 12 THR cc_start: 0.8763 (OUTLIER) cc_final: 0.8233 (p) REVERT: o 63 LYS cc_start: 0.9020 (tmtt) cc_final: 0.8758 (tmtt) REVERT: o 115 LEU cc_start: 0.8577 (tp) cc_final: 0.8251 (tp) REVERT: o 116 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8113 (mm110) REVERT: p 37 LYS cc_start: 0.8321 (tttp) cc_final: 0.8058 (ptpt) REVERT: p 95 LYS cc_start: 0.8316 (mmtm) cc_final: 0.8033 (mmtm) REVERT: p 103 THR cc_start: 0.8011 (OUTLIER) cc_final: 0.7700 (p) REVERT: q 18 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8116 (tptt) REVERT: q 60 TRP cc_start: 0.8989 (m-10) cc_final: 0.8063 (m-10) REVERT: q 92 LYS cc_start: 0.8660 (tttp) cc_final: 0.8208 (tttp) REVERT: q 110 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8729 (mm-30) REVERT: r 5 PHE cc_start: 0.9086 (p90) cc_final: 0.8868 (p90) REVERT: r 23 GLU cc_start: 0.7517 (tp30) cc_final: 0.7133 (tp30) REVERT: s 11 ARG cc_start: 0.7841 (ttp-170) cc_final: 0.7361 (ttp-170) REVERT: s 62 ASP cc_start: 0.7357 (OUTLIER) cc_final: 0.6798 (p0) REVERT: s 84 ARG cc_start: 0.9020 (mmt-90) cc_final: 0.8616 (mmt-90) REVERT: s 86 MET cc_start: 0.8175 (tpt) cc_final: 0.7845 (tpp) REVERT: t 54 GLU cc_start: 0.7902 (pm20) cc_final: 0.7337 (pm20) REVERT: t 91 GLN cc_start: 0.7322 (pm20) cc_final: 0.6969 (pm20) REVERT: u 5 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8297 (ptp-110) REVERT: u 6 ARG cc_start: 0.8419 (ttt180) cc_final: 0.8218 (ttt180) REVERT: u 78 LYS cc_start: 0.9310 (ptpt) cc_final: 0.8616 (tttm) REVERT: u 96 LYS cc_start: 0.7281 (mttt) cc_final: 0.6511 (ttmt) REVERT: v 48 MET cc_start: 0.9107 (tpp) cc_final: 0.8141 (tpp) REVERT: v 51 GLN cc_start: 0.9011 (pp30) cc_final: 0.8713 (pp30) REVERT: v 75 GLN cc_start: 0.8758 (tp40) cc_final: 0.8309 (tm-30) REVERT: v 87 GLN cc_start: 0.8589 (mt0) cc_final: 0.8185 (mt0) REVERT: w 16 ARG cc_start: 0.8187 (mmt-90) cc_final: 0.7960 (mpt180) REVERT: w 35 ARG cc_start: 0.8867 (mtp-110) cc_final: 0.8123 (mtp-110) REVERT: w 71 LYS cc_start: 0.9438 (ttpt) cc_final: 0.9165 (ptpp) REVERT: x 5 GLN cc_start: 0.8734 (mm-40) cc_final: 0.8418 (mt0) REVERT: x 37 PHE cc_start: 0.9243 (m-80) cc_final: 0.8863 (m-80) REVERT: y 1 MET cc_start: 0.7826 (mmp) cc_final: 0.7185 (mmp) REVERT: y 4 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8292 (ptpp) REVERT: y 30 MET cc_start: 0.8383 (ttp) cc_final: 0.8147 (tmm) REVERT: y 39 GLN cc_start: 0.6571 (OUTLIER) cc_final: 0.6349 (mp10) REVERT: B 48 TYR cc_start: 0.8551 (t80) cc_final: 0.8250 (t80) REVERT: B 56 LYS cc_start: 0.7777 (tttm) cc_final: 0.7259 (mmtm) REVERT: D 22 MET cc_start: 0.8752 (mmm) cc_final: 0.8448 (mmm) REVERT: D 28 ARG cc_start: 0.8653 (mtm-85) cc_final: 0.8050 (mtp180) REVERT: D 31 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9417 (mm) REVERT: F 1 MET cc_start: 0.6358 (OUTLIER) cc_final: 0.6072 (ptt) REVERT: F 17 VAL cc_start: 0.8345 (OUTLIER) cc_final: 0.8094 (m) REVERT: G 6 ARG cc_start: 0.9482 (mmm-85) cc_final: 0.9204 (mmm-85) REVERT: G 8 MET cc_start: 0.9044 (mtm) cc_final: 0.8762 (ptm) REVERT: G 56 LEU cc_start: 0.9192 (mt) cc_final: 0.8821 (mt) REVERT: G 77 GLU cc_start: 0.9021 (tp30) cc_final: 0.8574 (pm20) REVERT: G 99 MET cc_start: 0.8708 (ttm) cc_final: 0.8472 (mtm) REVERT: G 139 GLU cc_start: 0.8828 (pp20) cc_final: 0.8626 (pp20) REVERT: G 141 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8347 (mm-30) REVERT: G 153 MET cc_start: 0.7918 (tmm) cc_final: 0.6963 (tmm) REVERT: H 53 ARG cc_start: 0.8032 (tpp-160) cc_final: 0.7227 (tpp-160) REVERT: H 64 ARG cc_start: 0.8510 (ttp-170) cc_final: 0.8222 (mtp180) REVERT: H 113 LYS cc_start: 0.8780 (tttt) cc_final: 0.8495 (ptmt) REVERT: H 175 HIS cc_start: 0.7915 (m-70) cc_final: 0.7602 (m-70) REVERT: H 195 ILE cc_start: 0.8819 (mm) cc_final: 0.8595 (tp) REVERT: H 200 TRP cc_start: 0.6637 (m-90) cc_final: 0.5772 (m-90) REVERT: I 8 LEU cc_start: 0.8510 (mm) cc_final: 0.8239 (mm) REVERT: I 69 ARG cc_start: 0.8226 (tpp80) cc_final: 0.7712 (tpt-90) REVERT: I 123 MET cc_start: 0.7126 (mpp) cc_final: 0.6877 (mpp) REVERT: I 140 ASP cc_start: 0.8950 (p0) cc_final: 0.8464 (p0) REVERT: J 13 LYS cc_start: 0.8462 (tttp) cc_final: 0.8219 (tttp) REVERT: J 63 MET cc_start: 0.8218 (ptt) cc_final: 0.7840 (ppp) REVERT: J 64 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8138 (mm-30) REVERT: J 80 LEU cc_start: 0.9299 (mm) cc_final: 0.9011 (mm) REVERT: J 81 GLN cc_start: 0.8091 (mm110) cc_final: 0.7356 (mp10) REVERT: J 96 GLN cc_start: 0.8360 (tm-30) cc_final: 0.7761 (tm-30) REVERT: J 146 MET cc_start: 0.8189 (tpp) cc_final: 0.7935 (tpp) REVERT: K 3 HIS cc_start: 0.8627 (OUTLIER) cc_final: 0.8223 (m-70) REVERT: K 25 TYR cc_start: 0.8318 (m-80) cc_final: 0.7968 (m-80) REVERT: K 38 ARG cc_start: 0.8368 (mmm160) cc_final: 0.7893 (mtt-85) REVERT: K 45 ARG cc_start: 0.8611 (mtm110) cc_final: 0.8304 (mtm110) REVERT: L 26 VAL cc_start: 0.9433 (t) cc_final: 0.9169 (p) REVERT: L 27 ASN cc_start: 0.9306 (m-40) cc_final: 0.8917 (t0) REVERT: L 34 LYS cc_start: 0.8656 (mttt) cc_final: 0.8426 (mmtp) REVERT: L 47 GLU cc_start: 0.8532 (OUTLIER) cc_final: 0.7765 (tp30) REVERT: L 67 ASN cc_start: 0.9034 (m-40) cc_final: 0.8527 (t0) REVERT: L 110 ARG cc_start: 0.8752 (ptm160) cc_final: 0.8445 (ttp80) REVERT: L 147 ASN cc_start: 0.8936 (OUTLIER) cc_final: 0.8603 (t0) REVERT: M 40 LYS cc_start: 0.8858 (ttmt) cc_final: 0.8470 (ttmt) REVERT: M 44 PHE cc_start: 0.8673 (m-10) cc_final: 0.8173 (m-10) REVERT: M 57 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8047 (tp30) REVERT: M 98 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8095 (pp) REVERT: M 112 ASP cc_start: 0.9103 (p0) cc_final: 0.8799 (p0) REVERT: M 116 ARG cc_start: 0.8923 (mtt-85) cc_final: 0.8351 (mtt-85) REVERT: N 35 GLU cc_start: 0.8031 (tp30) cc_final: 0.5047 (tp30) REVERT: N 40 ARG cc_start: 0.8047 (tmm160) cc_final: 0.7486 (mmm160) REVERT: N 49 GLN cc_start: 0.9099 (OUTLIER) cc_final: 0.8645 (mt0) REVERT: N 55 ASP cc_start: 0.8468 (m-30) cc_final: 0.7438 (t0) REVERT: N 56 MET cc_start: 0.7912 (ppp) cc_final: 0.7157 (pmm) REVERT: N 74 GLN cc_start: 0.8676 (mt0) cc_final: 0.8463 (mm-40) REVERT: N 125 GLN cc_start: 0.7899 (tt0) cc_final: 0.7616 (tm-30) REVERT: O 14 ASP cc_start: 0.7484 (OUTLIER) cc_final: 0.7245 (p0) REVERT: O 47 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6633 (tp30) REVERT: O 55 PRO cc_start: 0.8504 (Cg_endo) cc_final: 0.8243 (Cg_exo) REVERT: O 68 ARG cc_start: 0.6989 (mtt180) cc_final: 0.6197 (ptt90) REVERT: P 63 GLN cc_start: 0.9129 (tt0) cc_final: 0.8603 (tp40) REVERT: Q 37 TYR cc_start: 0.7390 (p90) cc_final: 0.6973 (p90) REVERT: Q 56 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.7647 (mp) REVERT: Q 66 ILE cc_start: 0.8934 (mt) cc_final: 0.8599 (mm) REVERT: Q 75 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8301 (mm-30) REVERT: R 80 MET cc_start: 0.9049 (mtm) cc_final: 0.8368 (mmm) REVERT: S 3 GLN cc_start: 0.8747 (mm-40) cc_final: 0.8536 (mm-40) REVERT: S 72 PHE cc_start: 0.7450 (t80) cc_final: 0.6802 (t80) REVERT: S 73 LEU cc_start: 0.7032 (mm) cc_final: 0.6832 (mm) REVERT: S 75 LYS cc_start: 0.7564 (tppt) cc_final: 0.7231 (tptm) REVERT: S 78 LEU cc_start: 0.7295 (OUTLIER) cc_final: 0.6994 (mt) REVERT: T 5 GLU cc_start: 0.8561 (tp30) cc_final: 0.7677 (tm-30) REVERT: T 9 LYS cc_start: 0.9185 (mtpt) cc_final: 0.8536 (mtmm) REVERT: T 30 LEU cc_start: 0.9206 (mm) cc_final: 0.8957 (mm) REVERT: T 32 THR cc_start: 0.9519 (m) cc_final: 0.9260 (p) REVERT: T 48 ASP cc_start: 0.6209 (t0) cc_final: 0.5921 (t0) REVERT: T 57 ARG cc_start: 0.8787 (ttt-90) cc_final: 0.8524 (ttt180) REVERT: T 81 ILE cc_start: 0.9270 (pt) cc_final: 0.8846 (mm) REVERT: T 84 LEU cc_start: 0.9192 (tp) cc_final: 0.8700 (tt) REVERT: U 9 HIS cc_start: 0.8543 (m-70) cc_final: 0.8267 (m-70) REVERT: U 16 PHE cc_start: 0.7733 (t80) cc_final: 0.6936 (t80) REVERT: U 38 PHE cc_start: 0.9353 (p90) cc_final: 0.9095 (p90) REVERT: U 40 ASN cc_start: 0.8972 (t0) cc_final: 0.8093 (p0) REVERT: U 67 ILE cc_start: 0.8925 (mt) cc_final: 0.8658 (mt) REVERT: V 18 LYS cc_start: 0.9330 (mttp) cc_final: 0.9010 (mtmm) REVERT: V 19 SER cc_start: 0.8488 (m) cc_final: 0.7930 (t) REVERT: V 38 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8584 (mmmt) REVERT: V 66 LEU cc_start: 0.8843 (mt) cc_final: 0.8509 (mp) REVERT: W 22 TYR cc_start: 0.8937 (p90) cc_final: 0.8333 (p90) REVERT: W 50 TYR cc_start: 0.7805 (m-80) cc_final: 0.7552 (m-80) REVERT: X 9 PHE cc_start: 0.8517 (t80) cc_final: 0.8269 (t80) REVERT: X 22 VAL cc_start: 0.7969 (t) cc_final: 0.7758 (m) REVERT: X 43 MET cc_start: 0.9291 (mmm) cc_final: 0.8561 (mmm) REVERT: X 46 LEU cc_start: 0.9279 (mp) cc_final: 0.8927 (tp) REVERT: X 72 GLU cc_start: 0.8981 (mm-30) cc_final: 0.8778 (tp30) REVERT: Y 12 GLN cc_start: 0.8811 (tt0) cc_final: 0.8547 (tt0) REVERT: Y 20 ASN cc_start: 0.7786 (t0) cc_final: 0.7579 (t0) REVERT: Y 28 ARG cc_start: 0.7945 (mtm-85) cc_final: 0.7345 (mtm180) REVERT: Y 39 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8093 (tm-30) REVERT: Y 70 LYS cc_start: 0.8642 (tmtt) cc_final: 0.8221 (tmtt) REVERT: Z 38 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8116 (tp30) REVERT: Z 46 ARG cc_start: 0.9261 (ttt180) cc_final: 0.8996 (ptm-80) REVERT: a 218 MET cc_start: 0.0480 (ptt) cc_final: -0.0341 (mtt) REVERT: 8 20 HIS cc_start: 0.8335 (t-90) cc_final: 0.7993 (t70) REVERT: 8 92 MET cc_start: 0.2589 (tpp) cc_final: 0.2132 (tpt) REVERT: 8 99 MET cc_start: 0.5209 (ptt) cc_final: 0.4943 (ptt) REVERT: 8 146 LEU cc_start: 0.9103 (tp) cc_final: 0.8721 (mt) REVERT: 8 152 MET cc_start: 0.6725 (mmm) cc_final: 0.6321 (mmm) REVERT: 8 216 GLU cc_start: 0.8415 (pt0) cc_final: 0.8121 (mp0) REVERT: 8 249 LYS cc_start: 0.9111 (ttpp) cc_final: 0.8786 (ttpp) REVERT: 8 323 PHE cc_start: 0.8767 (p90) cc_final: 0.8124 (p90) outliers start: 420 outliers final: 327 residues processed: 1947 average time/residue: 1.3495 time to fit residues: 4500.0947 Evaluate side-chains 2040 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1691 time to evaluate : 6.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 271 SER Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 62 GLN Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 108 ILE Chi-restraints excluded: chain d residue 141 MET Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 140 ILE Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 101 SER Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 21 PHE Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 32 THR Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS 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 87 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 141 ASP Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 147 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 69 LEU 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 U residue 66 THR Chi-restraints excluded: chain U residue 69 ASP 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 45 VAL Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 34 GLU Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 172 HIS Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 115 GLN Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 226 THR Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 1021 optimal weight: 10.0000 chunk 119 optimal weight: 20.0000 chunk 603 optimal weight: 10.0000 chunk 773 optimal weight: 10.0000 chunk 599 optimal weight: 30.0000 chunk 891 optimal weight: 20.0000 chunk 591 optimal weight: 10.0000 chunk 1055 optimal weight: 40.0000 chunk 660 optimal weight: 10.0000 chunk 643 optimal weight: 20.0000 chunk 487 optimal weight: 8.9990 overall best weight: 9.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 67 HIS d 94 GLN ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 134 ASN ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS L 85 GLN ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 28 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN T 36 ASN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.4569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.125 166264 Z= 0.475 Angle : 0.834 14.805 248328 Z= 0.419 Chirality : 0.044 0.359 31707 Planarity : 0.006 0.067 13616 Dihedral : 23.653 177.543 82210 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 28.74 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.94 % Favored : 87.89 % Rotamer: Outliers : 8.97 % Allowed : 25.85 % Favored : 65.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.72 (0.10), residues: 6298 helix: -0.63 (0.11), residues: 1915 sheet: -2.32 (0.15), residues: 1040 loop : -2.39 (0.10), residues: 3343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP b 212 HIS 0.017 0.002 HIS G 38 PHE 0.026 0.003 PHE y 26 TYR 0.029 0.003 TYR e 142 ARG 0.012 0.001 ARG L 78 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2155 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 469 poor density : 1686 time to evaluate : 9.462 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 57 HIS cc_start: 0.8073 (t-90) cc_final: 0.7853 (t-170) REVERT: b 65 ASP cc_start: 0.8100 (t0) cc_final: 0.7845 (t0) REVERT: b 190 THR cc_start: 0.9188 (m) cc_final: 0.8653 (p) REVERT: b 200 MET cc_start: 0.8882 (mtp) cc_final: 0.8210 (mpp) REVERT: c 28 GLU cc_start: 0.8470 (tm-30) cc_final: 0.8064 (tm-30) REVERT: c 40 LEU cc_start: 0.9474 (tt) cc_final: 0.9238 (tp) REVERT: c 52 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8721 (t) REVERT: c 59 ARG cc_start: 0.8244 (tpp-160) cc_final: 0.7860 (tpp80) REVERT: c 79 LEU cc_start: 0.8943 (mt) cc_final: 0.8585 (mp) REVERT: d 1 MET cc_start: 0.8787 (mmm) cc_final: 0.8436 (tpp) REVERT: d 30 GLN cc_start: 0.9244 (tm-30) cc_final: 0.9039 (tm-30) REVERT: d 43 THR cc_start: 0.8168 (p) cc_final: 0.7848 (p) REVERT: d 62 GLN cc_start: 0.8694 (OUTLIER) cc_final: 0.7903 (tp40) REVERT: d 115 GLN cc_start: 0.9093 (mm-40) cc_final: 0.8721 (mm110) REVERT: d 124 PHE cc_start: 0.8672 (t80) cc_final: 0.8163 (t80) REVERT: d 195 GLN cc_start: 0.9238 (mt0) cc_final: 0.8863 (mt0) REVERT: e 26 GLN cc_start: 0.8453 (tt0) cc_final: 0.8133 (mt0) REVERT: e 31 GLU cc_start: 0.8963 (tp30) cc_final: 0.8726 (tp30) REVERT: e 41 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7928 (tm-30) REVERT: e 51 ASN cc_start: 0.9249 (t0) cc_final: 0.8915 (t0) REVERT: e 132 ARG cc_start: 0.8365 (mtp-110) cc_final: 0.8017 (ptm160) REVERT: e 147 ARG cc_start: 0.8719 (tpp80) cc_final: 0.8387 (ttt180) REVERT: f 87 GLN cc_start: 0.7622 (tp40) cc_final: 0.6874 (tp40) REVERT: f 93 TYR cc_start: 0.8186 (m-80) cc_final: 0.7709 (m-80) REVERT: f 94 ARG cc_start: 0.8147 (mmt-90) cc_final: 0.6691 (ttp80) REVERT: f 104 LEU cc_start: 0.8485 (mt) cc_final: 0.8144 (mt) REVERT: f 112 VAL cc_start: 0.8469 (t) cc_final: 0.8157 (p) REVERT: f 127 GLN cc_start: 0.7556 (mt0) cc_final: 0.6608 (pm20) REVERT: f 129 GLU cc_start: 0.8295 (tt0) cc_final: 0.7432 (tp30) REVERT: f 148 ARG cc_start: 0.8805 (ttt-90) cc_final: 0.8183 (ttt90) REVERT: f 152 ARG cc_start: 0.8674 (mmt-90) cc_final: 0.8184 (tpt170) REVERT: g 35 LYS cc_start: 0.7761 (OUTLIER) cc_final: 0.7360 (mtmm) REVERT: g 114 GLU cc_start: 0.7441 (mt-10) cc_final: 0.6656 (tm-30) REVERT: i 124 MET cc_start: 0.7036 (ptp) cc_final: 0.6757 (ptp) REVERT: j 14 ASP cc_start: 0.8503 (m-30) cc_final: 0.7770 (m-30) REVERT: j 16 TYR cc_start: 0.8810 (m-80) cc_final: 0.8368 (m-80) REVERT: j 31 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7648 (tp30) REVERT: j 52 ASP cc_start: 0.7904 (m-30) cc_final: 0.7327 (m-30) REVERT: j 76 HIS cc_start: 0.8769 (OUTLIER) cc_final: 0.8516 (t-90) REVERT: j 92 MET cc_start: 0.8609 (mmm) cc_final: 0.8188 (tmm) REVERT: k 30 ARG cc_start: 0.9054 (tpt-90) cc_final: 0.8705 (ttt90) REVERT: k 45 GLU cc_start: 0.8139 (pp20) cc_final: 0.7856 (pp20) REVERT: l 27 LEU cc_start: 0.8973 (mt) cc_final: 0.8695 (mt) REVERT: l 51 GLU cc_start: 0.8526 (mp0) cc_final: 0.8318 (pm20) REVERT: l 76 GLU cc_start: 0.8291 (mt-10) cc_final: 0.8029 (mt-10) REVERT: l 84 LYS cc_start: 0.8778 (mttp) cc_final: 0.8452 (tppt) REVERT: m 1 MET cc_start: 0.8144 (OUTLIER) cc_final: 0.7670 (ttm) REVERT: m 2 LEU cc_start: 0.8882 (mp) cc_final: 0.8612 (mp) REVERT: m 100 LYS cc_start: 0.8711 (tptp) cc_final: 0.8335 (tptp) REVERT: m 111 GLU cc_start: 0.8759 (tp30) cc_final: 0.8330 (tp30) REVERT: n 35 LYS cc_start: 0.8783 (tttm) cc_final: 0.8366 (tttp) REVERT: n 72 ASP cc_start: 0.8192 (t0) cc_final: 0.7897 (t0) REVERT: n 100 CYS cc_start: 0.8656 (t) cc_final: 0.8166 (t) REVERT: n 112 TYR cc_start: 0.8386 (m-80) cc_final: 0.7915 (m-80) REVERT: o 3 LYS cc_start: 0.8507 (ttpt) cc_final: 0.7639 (ttmt) REVERT: o 56 LYS cc_start: 0.8752 (ttpp) cc_final: 0.8523 (tttm) REVERT: o 97 PHE cc_start: 0.8840 (m-80) cc_final: 0.8091 (m-80) REVERT: o 115 LEU cc_start: 0.8682 (tp) cc_final: 0.8415 (tp) REVERT: o 116 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8114 (mm110) REVERT: p 37 LYS cc_start: 0.8341 (tttp) cc_final: 0.8118 (ptpt) REVERT: p 103 THR cc_start: 0.8426 (OUTLIER) cc_final: 0.8118 (p) REVERT: q 18 LYS cc_start: 0.8301 (ttmt) cc_final: 0.8060 (tptt) REVERT: q 110 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8745 (mm-30) REVERT: r 5 PHE cc_start: 0.9113 (p90) cc_final: 0.8910 (p90) REVERT: r 23 GLU cc_start: 0.7664 (tp30) cc_final: 0.7197 (tp30) REVERT: s 11 ARG cc_start: 0.7866 (ttp-170) cc_final: 0.7449 (ttp-170) REVERT: s 62 ASP cc_start: 0.7582 (OUTLIER) cc_final: 0.7034 (p0) REVERT: s 83 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8212 (mmmm) REVERT: s 84 ARG cc_start: 0.8925 (mmt-90) cc_final: 0.8418 (mmt-90) REVERT: s 86 MET cc_start: 0.8144 (tpt) cc_final: 0.7830 (tpp) REVERT: t 28 ASN cc_start: 0.7894 (t0) cc_final: 0.7397 (t0) REVERT: u 33 VAL cc_start: 0.9254 (OUTLIER) cc_final: 0.8923 (p) REVERT: u 65 GLN cc_start: 0.8749 (mm-40) cc_final: 0.7961 (mt0) REVERT: u 78 LYS cc_start: 0.9464 (ptpt) cc_final: 0.8609 (tttm) REVERT: v 7 GLU cc_start: 0.6887 (pp20) cc_final: 0.6478 (pp20) REVERT: v 48 MET cc_start: 0.9192 (tpp) cc_final: 0.8214 (tpp) REVERT: v 51 GLN cc_start: 0.9011 (pp30) cc_final: 0.8669 (pp30) REVERT: v 75 GLN cc_start: 0.8771 (tp40) cc_final: 0.8337 (tp40) REVERT: v 79 ARG cc_start: 0.7282 (mmm160) cc_final: 0.7051 (mmm160) REVERT: v 87 GLN cc_start: 0.8585 (mt0) cc_final: 0.8099 (mt0) REVERT: w 12 SER cc_start: 0.8666 (p) cc_final: 0.8193 (m) REVERT: w 33 ILE cc_start: 0.9490 (tt) cc_final: 0.9255 (tt) REVERT: w 71 LYS cc_start: 0.9473 (ttpt) cc_final: 0.8942 (ttpt) REVERT: x 5 GLN cc_start: 0.8765 (mm-40) cc_final: 0.8464 (mt0) REVERT: x 37 PHE cc_start: 0.9250 (m-80) cc_final: 0.8728 (m-80) REVERT: x 63 ILE cc_start: 0.8500 (OUTLIER) cc_final: 0.8296 (tp) REVERT: y 1 MET cc_start: 0.7855 (mmp) cc_final: 0.7273 (mmp) REVERT: y 4 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8246 (ptpp) REVERT: y 17 GLU cc_start: 0.9008 (OUTLIER) cc_final: 0.8766 (pp20) REVERT: B 48 TYR cc_start: 0.8453 (t80) cc_final: 0.8223 (t80) REVERT: B 56 LYS cc_start: 0.7913 (tttm) cc_final: 0.7435 (mmtm) REVERT: C 29 LYS cc_start: 0.8594 (mmmm) cc_final: 0.8254 (mmmm) REVERT: D 22 MET cc_start: 0.8787 (mmm) cc_final: 0.8416 (mmm) REVERT: D 25 LYS cc_start: 0.8420 (pptt) cc_final: 0.8178 (pptt) REVERT: D 28 ARG cc_start: 0.8780 (mtm-85) cc_final: 0.8320 (mtp85) REVERT: D 31 LEU cc_start: 0.9659 (OUTLIER) cc_final: 0.9437 (mm) REVERT: F 17 VAL cc_start: 0.8395 (OUTLIER) cc_final: 0.8057 (m) REVERT: G 6 ARG cc_start: 0.9492 (mmm-85) cc_final: 0.9232 (mmm-85) REVERT: G 8 MET cc_start: 0.9084 (mtm) cc_final: 0.8826 (ptm) REVERT: G 31 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8375 (m-80) REVERT: G 56 LEU cc_start: 0.9086 (mt) cc_final: 0.8847 (mt) REVERT: G 77 GLU cc_start: 0.9058 (tp30) cc_final: 0.8620 (pm20) REVERT: G 87 ASP cc_start: 0.8935 (p0) cc_final: 0.8354 (t70) REVERT: G 99 MET cc_start: 0.8741 (ttm) cc_final: 0.8455 (mtm) REVERT: G 139 GLU cc_start: 0.8881 (pp20) cc_final: 0.8135 (pm20) REVERT: G 153 MET cc_start: 0.7917 (tmm) cc_final: 0.7054 (tmm) REVERT: G 173 LYS cc_start: 0.8956 (mttt) cc_final: 0.8420 (mttp) REVERT: H 113 LYS cc_start: 0.8820 (tttt) cc_final: 0.8383 (ptmt) REVERT: H 168 ARG cc_start: 0.7952 (ptt90) cc_final: 0.7626 (ptt90) REVERT: H 175 HIS cc_start: 0.8037 (m-70) cc_final: 0.7644 (m-70) REVERT: H 195 ILE cc_start: 0.8817 (mm) cc_final: 0.8550 (tp) REVERT: H 200 TRP cc_start: 0.6442 (m-90) cc_final: 0.5710 (m-90) REVERT: I 115 GLN cc_start: 0.8400 (tp-100) cc_final: 0.8053 (tp-100) REVERT: I 140 ASP cc_start: 0.8955 (p0) cc_final: 0.8404 (p0) REVERT: I 181 PHE cc_start: 0.8715 (t80) cc_final: 0.8348 (t80) REVERT: J 13 LYS cc_start: 0.8420 (tttp) cc_final: 0.8182 (tttp) REVERT: J 28 ARG cc_start: 0.8018 (ptp-170) cc_final: 0.7507 (mtm180) REVERT: J 63 MET cc_start: 0.8181 (OUTLIER) cc_final: 0.7757 (ppp) REVERT: J 64 GLU cc_start: 0.9118 (mm-30) cc_final: 0.8127 (mm-30) REVERT: J 72 ASN cc_start: 0.8570 (m-40) cc_final: 0.8269 (m-40) REVERT: J 80 LEU cc_start: 0.9342 (mm) cc_final: 0.8941 (mm) REVERT: J 81 GLN cc_start: 0.7894 (mm110) cc_final: 0.7091 (mp10) REVERT: J 96 GLN cc_start: 0.8382 (tm-30) cc_final: 0.7750 (tm-30) REVERT: K 3 HIS cc_start: 0.8590 (OUTLIER) cc_final: 0.8226 (m-70) REVERT: K 23 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.7769 (mt-10) REVERT: K 38 ARG cc_start: 0.8433 (mmm160) cc_final: 0.7772 (mtm-85) REVERT: K 45 ARG cc_start: 0.8656 (mtm110) cc_final: 0.8262 (mtm110) REVERT: L 34 LYS cc_start: 0.8723 (mttt) cc_final: 0.8456 (mmtp) REVERT: L 47 GLU cc_start: 0.8637 (OUTLIER) cc_final: 0.7527 (tp30) REVERT: L 67 ASN cc_start: 0.9058 (m-40) cc_final: 0.8564 (t0) REVERT: L 110 ARG cc_start: 0.8796 (ptm160) cc_final: 0.8406 (ttp80) REVERT: L 147 ASN cc_start: 0.8937 (t0) cc_final: 0.8649 (t0) REVERT: M 40 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8469 (ttmt) REVERT: M 42 GLU cc_start: 0.8368 (tm-30) cc_final: 0.8048 (tm-30) REVERT: M 57 GLU cc_start: 0.8874 (mm-30) cc_final: 0.7845 (tp30) REVERT: M 95 MET cc_start: 0.8640 (ppp) cc_final: 0.7173 (ppp) REVERT: M 112 ASP cc_start: 0.9154 (p0) cc_final: 0.8842 (p0) REVERT: N 49 GLN cc_start: 0.9051 (OUTLIER) cc_final: 0.8680 (mt0) REVERT: N 55 ASP cc_start: 0.8546 (m-30) cc_final: 0.7483 (t0) REVERT: N 56 MET cc_start: 0.7955 (ppp) cc_final: 0.7145 (pmm) REVERT: O 14 ASP cc_start: 0.7500 (OUTLIER) cc_final: 0.7230 (p0) REVERT: O 47 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6706 (tp30) REVERT: O 68 ARG cc_start: 0.6964 (mtt180) cc_final: 0.6183 (ptt90) REVERT: P 41 LEU cc_start: 0.9101 (mp) cc_final: 0.8869 (mp) REVERT: P 84 MET cc_start: 0.8236 (ppp) cc_final: 0.7900 (ppp) REVERT: Q 37 TYR cc_start: 0.7522 (p90) cc_final: 0.7089 (p90) REVERT: Q 56 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.7727 (mp) REVERT: Q 65 TYR cc_start: 0.8651 (t80) cc_final: 0.8387 (t80) REVERT: Q 75 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8422 (mm-30) REVERT: R 80 MET cc_start: 0.9179 (mtm) cc_final: 0.8441 (mmm) REVERT: R 88 LEU cc_start: 0.9182 (mm) cc_final: 0.8835 (mm) REVERT: S 3 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8408 (mm-40) REVERT: S 72 PHE cc_start: 0.7351 (t80) cc_final: 0.6583 (t80) REVERT: S 75 LYS cc_start: 0.7513 (tppt) cc_final: 0.7171 (tptm) REVERT: S 78 LEU cc_start: 0.7463 (OUTLIER) cc_final: 0.7199 (mt) REVERT: S 89 ARG cc_start: 0.8602 (ttm110) cc_final: 0.8216 (ttm-80) REVERT: T 5 GLU cc_start: 0.8733 (tp30) cc_final: 0.7770 (tm-30) REVERT: T 9 LYS cc_start: 0.9241 (mtpt) cc_final: 0.8651 (mtmm) REVERT: T 32 THR cc_start: 0.9554 (m) cc_final: 0.9329 (p) REVERT: T 48 ASP cc_start: 0.6551 (t0) cc_final: 0.6196 (t0) REVERT: T 81 ILE cc_start: 0.9272 (pt) cc_final: 0.8788 (mm) REVERT: U 9 HIS cc_start: 0.8398 (m-70) cc_final: 0.8100 (m-70) REVERT: U 16 PHE cc_start: 0.7875 (t80) cc_final: 0.7404 (t80) REVERT: U 38 PHE cc_start: 0.9381 (p90) cc_final: 0.9154 (p90) REVERT: U 67 ILE cc_start: 0.8966 (mt) cc_final: 0.8700 (mt) REVERT: V 18 LYS cc_start: 0.9342 (mttp) cc_final: 0.9057 (mtmm) REVERT: V 35 LYS cc_start: 0.8664 (ttmm) cc_final: 0.8398 (ttmm) REVERT: V 38 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8426 (mmmt) REVERT: V 66 LEU cc_start: 0.8921 (mt) cc_final: 0.8594 (mp) REVERT: X 9 PHE cc_start: 0.8529 (t80) cc_final: 0.8285 (t80) REVERT: X 22 VAL cc_start: 0.8139 (t) cc_final: 0.7929 (m) REVERT: X 46 LEU cc_start: 0.9307 (mp) cc_final: 0.8839 (tp) REVERT: Y 12 GLN cc_start: 0.8845 (tt0) cc_final: 0.8593 (tt0) REVERT: Y 20 ASN cc_start: 0.7958 (t0) cc_final: 0.7732 (t0) REVERT: Y 24 ARG cc_start: 0.8367 (mtt180) cc_final: 0.8159 (mtt180) REVERT: Y 28 ARG cc_start: 0.7910 (mtm-85) cc_final: 0.7497 (mtm180) REVERT: Y 39 GLU cc_start: 0.8639 (mm-30) cc_final: 0.8161 (tm-30) REVERT: Y 70 LYS cc_start: 0.8705 (tmtt) cc_final: 0.8282 (tmtt) REVERT: Z 20 ARG cc_start: 0.7708 (ttp-170) cc_final: 0.6520 (ttp-170) REVERT: a 218 MET cc_start: 0.3693 (ptt) cc_final: 0.3279 (mtt) REVERT: 8 92 MET cc_start: 0.2663 (tpp) cc_final: 0.2244 (tpt) REVERT: 8 99 MET cc_start: 0.5013 (ptt) cc_final: 0.4758 (ptt) REVERT: 8 146 LEU cc_start: 0.9174 (tp) cc_final: 0.8758 (mt) REVERT: 8 200 ILE cc_start: 0.2882 (mp) cc_final: 0.2614 (mp) REVERT: 8 216 GLU cc_start: 0.8536 (pt0) cc_final: 0.8237 (mp0) REVERT: 8 284 ARG cc_start: 0.8275 (mmm-85) cc_final: 0.7862 (mmm-85) REVERT: 8 332 TYR cc_start: 0.5292 (OUTLIER) cc_final: 0.4839 (m-80) outliers start: 469 outliers final: 378 residues processed: 1916 average time/residue: 1.3813 time to fit residues: 4530.3006 Evaluate side-chains 2048 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1645 time to evaluate : 6.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 62 GLN Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 108 ILE Chi-restraints excluded: chain d residue 141 MET Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 114 ARG Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 128 SER Chi-restraints excluded: chain e residue 140 ILE Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 101 SER Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 23 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 83 LYS Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 15 HIS Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 64 LYS Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 32 THR Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 30 PHE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 141 ASP Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 12 ARG Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 39 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 59 GLN Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 69 LEU 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 U residue 66 THR Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 78 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 45 VAL Chi-restraints excluded: chain V residue 52 CYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 115 GLN Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 219 PHE Chi-restraints excluded: chain 8 residue 226 THR Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 332 TYR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 652 optimal weight: 10.0000 chunk 421 optimal weight: 6.9990 chunk 630 optimal weight: 10.0000 chunk 317 optimal weight: 7.9990 chunk 207 optimal weight: 3.9990 chunk 204 optimal weight: 7.9990 chunk 670 optimal weight: 10.0000 chunk 719 optimal weight: 10.0000 chunk 521 optimal weight: 6.9990 chunk 98 optimal weight: 1.9990 chunk 829 optimal weight: 3.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN d 163 ASN f 37 ASN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 122 GLN ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 134 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS L 85 GLN N 74 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN Q 4 ASN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 14 ASN ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 0.4551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 166264 Z= 0.258 Angle : 0.668 15.963 248328 Z= 0.340 Chirality : 0.037 0.375 31707 Planarity : 0.005 0.065 13616 Dihedral : 23.571 179.968 82210 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 21.69 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.51 % Favored : 90.33 % Rotamer: Outliers : 7.17 % Allowed : 28.51 % Favored : 64.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.42 (0.10), residues: 6298 helix: -0.32 (0.12), residues: 1908 sheet: -2.22 (0.15), residues: 1020 loop : -2.21 (0.10), residues: 3370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 169 HIS 0.017 0.001 HIS I 119 PHE 0.026 0.002 PHE g 46 TYR 0.032 0.002 TYR e 142 ARG 0.008 0.001 ARG J 44 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2122 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1747 time to evaluate : 9.579 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 57 HIS cc_start: 0.7969 (t-90) cc_final: 0.7719 (t-170) REVERT: b 65 ASP cc_start: 0.7905 (t0) cc_final: 0.7688 (t0) REVERT: b 96 LYS cc_start: 0.7879 (pttt) cc_final: 0.7376 (pptt) REVERT: b 146 LYS cc_start: 0.8017 (mttm) cc_final: 0.7042 (mtpt) REVERT: b 190 THR cc_start: 0.9139 (m) cc_final: 0.8568 (p) REVERT: b 200 MET cc_start: 0.8896 (mtp) cc_final: 0.8164 (mpp) REVERT: c 28 GLU cc_start: 0.8424 (tm-30) cc_final: 0.8133 (tm-30) REVERT: c 40 LEU cc_start: 0.9488 (tt) cc_final: 0.9266 (tp) REVERT: c 52 THR cc_start: 0.8875 (OUTLIER) cc_final: 0.8586 (t) REVERT: c 62 LYS cc_start: 0.9123 (mmmt) cc_final: 0.8770 (mtpp) REVERT: c 79 LEU cc_start: 0.8909 (mt) cc_final: 0.8550 (mp) REVERT: d 30 GLN cc_start: 0.9383 (tm-30) cc_final: 0.9175 (tm-30) REVERT: d 43 THR cc_start: 0.8176 (p) cc_final: 0.7856 (p) REVERT: d 88 ARG cc_start: 0.8634 (tpp-160) cc_final: 0.8390 (tpp-160) REVERT: d 115 GLN cc_start: 0.9108 (mm-40) cc_final: 0.8856 (mm110) REVERT: d 116 ASP cc_start: 0.8876 (t70) cc_final: 0.8635 (t0) REVERT: d 124 PHE cc_start: 0.8695 (t80) cc_final: 0.8327 (t80) REVERT: d 195 GLN cc_start: 0.9238 (mt0) cc_final: 0.8882 (mt0) REVERT: e 31 GLU cc_start: 0.8927 (tp30) cc_final: 0.8436 (tp30) REVERT: e 37 MET cc_start: 0.7687 (mtm) cc_final: 0.6881 (mtm) REVERT: e 41 GLU cc_start: 0.8425 (mm-30) cc_final: 0.7837 (tm-30) REVERT: e 51 ASN cc_start: 0.9213 (t0) cc_final: 0.8865 (t0) REVERT: e 56 LEU cc_start: 0.7180 (OUTLIER) cc_final: 0.6543 (mt) REVERT: e 127 TYR cc_start: 0.7072 (t80) cc_final: 0.6815 (t80) REVERT: e 132 ARG cc_start: 0.8359 (mtp-110) cc_final: 0.7801 (ptm-80) REVERT: e 147 ARG cc_start: 0.8698 (tpp80) cc_final: 0.8435 (ttt180) REVERT: f 61 TRP cc_start: 0.6791 (m100) cc_final: 0.6557 (m100) REVERT: f 87 GLN cc_start: 0.7550 (tp40) cc_final: 0.7214 (tp40) REVERT: f 93 TYR cc_start: 0.7935 (m-80) cc_final: 0.7471 (m-80) REVERT: f 94 ARG cc_start: 0.8046 (mmt-90) cc_final: 0.6665 (ttp80) REVERT: f 104 LEU cc_start: 0.8290 (mt) cc_final: 0.7854 (mp) REVERT: f 112 VAL cc_start: 0.8400 (t) cc_final: 0.8111 (p) REVERT: f 127 GLN cc_start: 0.7557 (mt0) cc_final: 0.6555 (pm20) REVERT: f 148 ARG cc_start: 0.8648 (ttt-90) cc_final: 0.8222 (ttt90) REVERT: f 152 ARG cc_start: 0.8718 (mmt-90) cc_final: 0.8264 (tpt170) REVERT: g 35 LYS cc_start: 0.7637 (OUTLIER) cc_final: 0.7364 (mtmm) REVERT: g 90 LEU cc_start: 0.7643 (mt) cc_final: 0.7131 (pp) REVERT: h 1 MET cc_start: 0.5746 (mtp) cc_final: 0.5496 (mmm) REVERT: i 124 MET cc_start: 0.6944 (ptp) cc_final: 0.6632 (ptp) REVERT: j 14 ASP cc_start: 0.8405 (m-30) cc_final: 0.7826 (m-30) REVERT: j 16 TYR cc_start: 0.8710 (m-80) cc_final: 0.8241 (m-80) REVERT: j 31 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7563 (tp30) REVERT: j 52 ASP cc_start: 0.7870 (m-30) cc_final: 0.7503 (m-30) REVERT: j 76 HIS cc_start: 0.8700 (OUTLIER) cc_final: 0.8343 (t-90) REVERT: j 92 MET cc_start: 0.8606 (mmm) cc_final: 0.8165 (tmm) REVERT: j 129 GLU cc_start: 0.8259 (tp30) cc_final: 0.7884 (tp30) REVERT: k 30 ARG cc_start: 0.8962 (tpt-90) cc_final: 0.8622 (ttt90) REVERT: k 45 GLU cc_start: 0.8060 (pp20) cc_final: 0.7854 (pp20) REVERT: l 21 ARG cc_start: 0.7271 (OUTLIER) cc_final: 0.7041 (mtt-85) REVERT: l 27 LEU cc_start: 0.8908 (mt) cc_final: 0.8658 (mt) REVERT: l 51 GLU cc_start: 0.8554 (mp0) cc_final: 0.8340 (pm20) REVERT: l 76 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7931 (mt-10) REVERT: l 84 LYS cc_start: 0.8800 (mttp) cc_final: 0.8407 (tppt) REVERT: l 106 GLU cc_start: 0.8754 (tp30) cc_final: 0.8539 (tp30) REVERT: m 1 MET cc_start: 0.8099 (mtp) cc_final: 0.7712 (ttm) REVERT: m 2 LEU cc_start: 0.8832 (mp) cc_final: 0.8583 (mp) REVERT: m 40 ARG cc_start: 0.8618 (OUTLIER) cc_final: 0.8130 (ptp-170) REVERT: m 100 LYS cc_start: 0.8496 (tptp) cc_final: 0.8130 (tptp) REVERT: n 35 LYS cc_start: 0.8893 (tttm) cc_final: 0.8475 (tttp) REVERT: n 49 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7372 (tt0) REVERT: n 72 ASP cc_start: 0.8052 (t0) cc_final: 0.7743 (t0) REVERT: n 100 CYS cc_start: 0.8440 (t) cc_final: 0.8026 (t) REVERT: n 112 TYR cc_start: 0.8368 (m-80) cc_final: 0.7987 (m-80) REVERT: o 3 LYS cc_start: 0.8491 (ttpt) cc_final: 0.7713 (ttmt) REVERT: o 12 THR cc_start: 0.8677 (OUTLIER) cc_final: 0.8144 (p) REVERT: o 76 LYS cc_start: 0.9263 (ptpp) cc_final: 0.9058 (pttm) REVERT: o 97 PHE cc_start: 0.8845 (m-80) cc_final: 0.8022 (m-80) REVERT: o 115 LEU cc_start: 0.8632 (tp) cc_final: 0.8357 (tp) REVERT: o 116 GLN cc_start: 0.8690 (mm-40) cc_final: 0.8122 (mm110) REVERT: p 7 LEU cc_start: 0.9386 (tt) cc_final: 0.9042 (tt) REVERT: p 37 LYS cc_start: 0.8314 (tttp) cc_final: 0.8030 (ptpt) REVERT: p 81 ASP cc_start: 0.6736 (t0) cc_final: 0.6520 (t70) REVERT: p 103 THR cc_start: 0.7999 (OUTLIER) cc_final: 0.7667 (p) REVERT: q 18 LYS cc_start: 0.8375 (ttmt) cc_final: 0.8076 (tptt) REVERT: q 60 TRP cc_start: 0.8950 (m-10) cc_final: 0.8043 (m-10) REVERT: q 92 LYS cc_start: 0.8655 (tttp) cc_final: 0.8213 (tttp) REVERT: q 110 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8765 (mm-30) REVERT: r 5 PHE cc_start: 0.9078 (p90) cc_final: 0.8820 (p90) REVERT: s 6 LYS cc_start: 0.8479 (mtpp) cc_final: 0.8277 (tttm) REVERT: s 8 ARG cc_start: 0.8858 (ttm-80) cc_final: 0.8613 (tpp80) REVERT: s 11 ARG cc_start: 0.7799 (ttp-170) cc_final: 0.7301 (ttp-170) REVERT: s 62 ASP cc_start: 0.7061 (OUTLIER) cc_final: 0.6672 (p0) REVERT: s 83 LYS cc_start: 0.8611 (OUTLIER) cc_final: 0.8399 (mmmm) REVERT: s 86 MET cc_start: 0.8169 (tpt) cc_final: 0.7852 (tpp) REVERT: t 77 ARG cc_start: 0.8321 (mtm-85) cc_final: 0.7896 (mtt-85) REVERT: u 78 LYS cc_start: 0.9462 (ptpt) cc_final: 0.8637 (tttt) REVERT: u 96 LYS cc_start: 0.7236 (mttt) cc_final: 0.6919 (mtmt) REVERT: v 7 GLU cc_start: 0.6878 (pp20) cc_final: 0.6457 (pp20) REVERT: v 48 MET cc_start: 0.9134 (tpp) cc_final: 0.8179 (tpp) REVERT: v 51 GLN cc_start: 0.9007 (pp30) cc_final: 0.8659 (pp30) REVERT: v 75 GLN cc_start: 0.8723 (tp40) cc_final: 0.8205 (tm-30) REVERT: v 87 GLN cc_start: 0.8630 (mt0) cc_final: 0.8116 (mt0) REVERT: w 65 PHE cc_start: 0.8480 (m-80) cc_final: 0.7916 (m-80) REVERT: x 5 GLN cc_start: 0.8739 (mm-40) cc_final: 0.8359 (mt0) REVERT: x 37 PHE cc_start: 0.9173 (m-80) cc_final: 0.8842 (m-80) REVERT: y 1 MET cc_start: 0.7776 (mmp) cc_final: 0.7185 (mmp) REVERT: y 4 LYS cc_start: 0.8805 (OUTLIER) cc_final: 0.8249 (ptpp) REVERT: D 22 MET cc_start: 0.8604 (mmm) cc_final: 0.8322 (mmm) REVERT: D 28 ARG cc_start: 0.8546 (mtm-85) cc_final: 0.8211 (mtp85) REVERT: D 31 LEU cc_start: 0.9635 (OUTLIER) cc_final: 0.9380 (mm) REVERT: F 1 MET cc_start: 0.6473 (ptm) cc_final: 0.6159 (ptt) REVERT: F 17 VAL cc_start: 0.8351 (OUTLIER) cc_final: 0.8109 (m) REVERT: F 37 GLN cc_start: 0.7555 (tt0) cc_final: 0.7120 (tt0) REVERT: G 8 MET cc_start: 0.9077 (mtm) cc_final: 0.8848 (ptm) REVERT: G 31 PHE cc_start: 0.8747 (m-80) cc_final: 0.8348 (m-80) REVERT: G 77 GLU cc_start: 0.9030 (tp30) cc_final: 0.8595 (pm20) REVERT: G 139 GLU cc_start: 0.8843 (pp20) cc_final: 0.8609 (pp20) REVERT: G 153 MET cc_start: 0.8054 (tmm) cc_final: 0.7044 (tmm) REVERT: H 113 LYS cc_start: 0.8786 (tttt) cc_final: 0.8371 (ptmt) REVERT: H 124 GLU cc_start: 0.8960 (tp30) cc_final: 0.8730 (tm-30) REVERT: H 175 HIS cc_start: 0.7924 (m-70) cc_final: 0.7562 (m-70) REVERT: H 195 ILE cc_start: 0.8701 (mm) cc_final: 0.8495 (tp) REVERT: H 200 TRP cc_start: 0.6430 (m-90) cc_final: 0.5623 (m-90) REVERT: I 7 LYS cc_start: 0.8917 (pttm) cc_final: 0.8696 (pttm) REVERT: I 69 ARG cc_start: 0.8296 (tpp80) cc_final: 0.7787 (tpt-90) REVERT: I 140 ASP cc_start: 0.8863 (p0) cc_final: 0.8337 (p0) REVERT: I 190 LEU cc_start: 0.7024 (OUTLIER) cc_final: 0.6589 (tp) REVERT: J 13 LYS cc_start: 0.8408 (tttp) cc_final: 0.8146 (tttp) REVERT: J 28 ARG cc_start: 0.7967 (ptp-170) cc_final: 0.7472 (mtm180) REVERT: J 63 MET cc_start: 0.8142 (ptt) cc_final: 0.7809 (ppp) REVERT: J 64 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8146 (mm-30) REVERT: J 72 ASN cc_start: 0.8568 (m-40) cc_final: 0.8275 (m-40) REVERT: J 80 LEU cc_start: 0.9283 (mm) cc_final: 0.9015 (mm) REVERT: J 81 GLN cc_start: 0.7951 (mm110) cc_final: 0.7311 (mp10) REVERT: J 96 GLN cc_start: 0.8410 (tm-30) cc_final: 0.7876 (tm-30) REVERT: K 3 HIS cc_start: 0.8433 (OUTLIER) cc_final: 0.8002 (m-70) REVERT: K 9 MET cc_start: 0.8277 (mpp) cc_final: 0.8058 (mpp) REVERT: K 23 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.7788 (mt-10) REVERT: K 38 ARG cc_start: 0.8488 (mmm160) cc_final: 0.7858 (mtm-85) REVERT: K 61 LEU cc_start: 0.8135 (tt) cc_final: 0.7429 (mp) REVERT: L 27 ASN cc_start: 0.9359 (m-40) cc_final: 0.9095 (t0) REVERT: L 34 LYS cc_start: 0.8577 (mttt) cc_final: 0.8184 (mmtp) REVERT: L 47 GLU cc_start: 0.8631 (OUTLIER) cc_final: 0.7574 (tp30) REVERT: L 67 ASN cc_start: 0.9059 (m-40) cc_final: 0.8532 (t0) REVERT: L 110 ARG cc_start: 0.8717 (ptm160) cc_final: 0.8424 (ttp80) REVERT: L 147 ASN cc_start: 0.8941 (t0) cc_final: 0.8670 (t0) REVERT: M 40 LYS cc_start: 0.8780 (ttmt) cc_final: 0.8453 (ttmt) REVERT: M 42 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7735 (tm-30) REVERT: M 57 GLU cc_start: 0.8969 (mm-30) cc_final: 0.7876 (tp30) REVERT: M 95 MET cc_start: 0.8859 (ppp) cc_final: 0.7306 (ppp) REVERT: M 112 ASP cc_start: 0.9122 (p0) cc_final: 0.8792 (p0) REVERT: M 116 ARG cc_start: 0.8822 (mtt-85) cc_final: 0.8244 (mtt-85) REVERT: M 128 VAL cc_start: 0.8654 (p) cc_final: 0.8452 (m) REVERT: N 49 GLN cc_start: 0.9073 (OUTLIER) cc_final: 0.8625 (mt0) REVERT: N 55 ASP cc_start: 0.8586 (m-30) cc_final: 0.7569 (t0) REVERT: N 56 MET cc_start: 0.7700 (ppp) cc_final: 0.6928 (pmm) REVERT: N 74 GLN cc_start: 0.8568 (OUTLIER) cc_final: 0.8126 (tp40) REVERT: N 125 GLN cc_start: 0.7840 (tt0) cc_final: 0.7615 (tm-30) REVERT: O 14 ASP cc_start: 0.7485 (OUTLIER) cc_final: 0.7243 (p0) REVERT: O 47 GLU cc_start: 0.6813 (OUTLIER) cc_final: 0.6300 (tp30) REVERT: O 68 ARG cc_start: 0.7045 (mtt180) cc_final: 0.6149 (ptt90) REVERT: P 63 GLN cc_start: 0.9134 (tt0) cc_final: 0.8748 (mt0) REVERT: P 68 ARG cc_start: 0.7881 (mtm-85) cc_final: 0.7648 (mtp-110) REVERT: Q 28 GLN cc_start: 0.8386 (mp10) cc_final: 0.7728 (mp-120) REVERT: Q 37 TYR cc_start: 0.7556 (p90) cc_final: 0.6990 (p90) REVERT: Q 56 LEU cc_start: 0.8294 (OUTLIER) cc_final: 0.7562 (mp) REVERT: Q 65 TYR cc_start: 0.8664 (t80) cc_final: 0.8366 (t80) REVERT: Q 75 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8339 (mm-30) REVERT: R 80 MET cc_start: 0.9139 (mtm) cc_final: 0.8354 (mmm) REVERT: S 78 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6990 (mt) REVERT: T 5 GLU cc_start: 0.8495 (tp30) cc_final: 0.7673 (tm-30) REVERT: T 9 LYS cc_start: 0.9183 (mtpt) cc_final: 0.8539 (mtmm) REVERT: T 30 LEU cc_start: 0.9248 (mm) cc_final: 0.8923 (mm) REVERT: T 32 THR cc_start: 0.9579 (m) cc_final: 0.9226 (p) REVERT: T 34 GLN cc_start: 0.8739 (OUTLIER) cc_final: 0.8506 (tp40) REVERT: T 48 ASP cc_start: 0.6142 (t0) cc_final: 0.5864 (t0) REVERT: U 9 HIS cc_start: 0.8408 (m-70) cc_final: 0.8191 (m-70) REVERT: U 16 PHE cc_start: 0.7750 (t80) cc_final: 0.7157 (t80) REVERT: U 38 PHE cc_start: 0.9345 (p90) cc_final: 0.9072 (p90) REVERT: U 40 ASN cc_start: 0.8954 (t0) cc_final: 0.8332 (p0) REVERT: U 67 ILE cc_start: 0.8936 (mt) cc_final: 0.8662 (mt) REVERT: V 18 LYS cc_start: 0.9329 (mttp) cc_final: 0.9034 (mtmm) REVERT: V 19 SER cc_start: 0.8432 (m) cc_final: 0.8013 (t) REVERT: V 38 LYS cc_start: 0.8822 (mmmt) cc_final: 0.8556 (mmmt) REVERT: V 66 LEU cc_start: 0.8853 (mt) cc_final: 0.8549 (mp) REVERT: V 71 SER cc_start: 0.8306 (m) cc_final: 0.7952 (t) REVERT: X 46 LEU cc_start: 0.9274 (mp) cc_final: 0.8854 (tp) REVERT: X 72 GLU cc_start: 0.8880 (tp30) cc_final: 0.8130 (tp30) REVERT: Y 4 LYS cc_start: 0.8213 (mmmt) cc_final: 0.7411 (pttp) REVERT: Y 12 GLN cc_start: 0.8800 (tt0) cc_final: 0.8538 (tt0) REVERT: Y 20 ASN cc_start: 0.7727 (t0) cc_final: 0.7506 (t0) REVERT: Y 24 ARG cc_start: 0.8316 (mtt180) cc_final: 0.8080 (mtt180) REVERT: Y 28 ARG cc_start: 0.7944 (mtm-85) cc_final: 0.7519 (mtm180) REVERT: Y 39 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8065 (tm-30) REVERT: Y 70 LYS cc_start: 0.8600 (tmtt) cc_final: 0.8234 (tmtt) REVERT: Z 20 ARG cc_start: 0.7688 (ttp-170) cc_final: 0.6983 (mtp180) REVERT: 8 92 MET cc_start: 0.2947 (tpp) cc_final: 0.2401 (tpt) REVERT: 8 99 MET cc_start: 0.4815 (ptt) cc_final: 0.4565 (ptt) REVERT: 8 249 LYS cc_start: 0.9118 (ttpp) cc_final: 0.8793 (ttpp) REVERT: 8 323 PHE cc_start: 0.8762 (p90) cc_final: 0.8121 (p90) outliers start: 375 outliers final: 296 residues processed: 1919 average time/residue: 1.3575 time to fit residues: 4451.3233 Evaluate side-chains 2007 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1687 time to evaluate : 6.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 271 SER Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 122 GLN Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 101 SER Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 104 GLU Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 83 LYS Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 15 HIS Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 64 LYS Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 32 THR Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 141 ASP Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 74 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 34 GLN 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 U residue 69 ASP 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 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 33 ARG Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 960 optimal weight: 10.0000 chunk 1011 optimal weight: 10.0000 chunk 922 optimal weight: 10.0000 chunk 983 optimal weight: 10.0000 chunk 1010 optimal weight: 10.0000 chunk 591 optimal weight: 10.0000 chunk 428 optimal weight: 6.9990 chunk 772 optimal weight: 10.0000 chunk 301 optimal weight: 5.9990 chunk 888 optimal weight: 10.0000 chunk 930 optimal weight: 10.0000 overall best weight: 8.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 29 ASN ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 80 HIS ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 82 HIS ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN D 6 GLN D 29 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 ASN ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS ** L 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 28 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 14 ASN ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8330 moved from start: 0.4677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.098 166264 Z= 0.417 Angle : 0.778 15.864 248328 Z= 0.390 Chirality : 0.042 0.378 31707 Planarity : 0.006 0.090 13616 Dihedral : 23.587 178.658 82210 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 26.65 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.19 % Favored : 88.65 % Rotamer: Outliers : 7.65 % Allowed : 28.54 % Favored : 63.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.55 (0.10), residues: 6298 helix: -0.43 (0.12), residues: 1915 sheet: -2.30 (0.15), residues: 1045 loop : -2.29 (0.10), residues: 3338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP b 212 HIS 0.023 0.002 HIS I 119 PHE 0.044 0.003 PHE b 29 TYR 0.032 0.003 TYR e 142 ARG 0.012 0.001 ARG M 12 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 1648 time to evaluate : 6.910 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8008 (t0) cc_final: 0.7761 (t0) REVERT: b 146 LYS cc_start: 0.8072 (mttm) cc_final: 0.6941 (mtpt) REVERT: b 200 MET cc_start: 0.8889 (mtp) cc_final: 0.8210 (mpp) REVERT: c 28 GLU cc_start: 0.8434 (tm-30) cc_final: 0.7966 (tm-30) REVERT: c 52 THR cc_start: 0.8945 (OUTLIER) cc_final: 0.8661 (t) REVERT: d 30 GLN cc_start: 0.9230 (tm-30) cc_final: 0.9028 (tm-30) REVERT: d 43 THR cc_start: 0.8195 (p) cc_final: 0.7873 (p) REVERT: d 88 ARG cc_start: 0.8606 (tpp-160) cc_final: 0.8340 (tpp-160) REVERT: d 115 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8853 (mm110) REVERT: d 116 ASP cc_start: 0.8932 (t70) cc_final: 0.8685 (t0) REVERT: d 124 PHE cc_start: 0.8809 (t80) cc_final: 0.8229 (t80) REVERT: d 195 GLN cc_start: 0.9288 (mt0) cc_final: 0.8927 (mt0) REVERT: e 26 GLN cc_start: 0.8407 (mt0) cc_final: 0.7789 (mt0) REVERT: e 31 GLU cc_start: 0.8945 (tp30) cc_final: 0.8461 (tp30) REVERT: e 37 MET cc_start: 0.7866 (mtm) cc_final: 0.7038 (mtm) REVERT: e 41 GLU cc_start: 0.8433 (mm-30) cc_final: 0.7858 (tm-30) REVERT: e 51 ASN cc_start: 0.9257 (t0) cc_final: 0.8905 (t0) REVERT: e 56 LEU cc_start: 0.7218 (OUTLIER) cc_final: 0.6762 (mt) REVERT: e 147 ARG cc_start: 0.9005 (tpp80) cc_final: 0.8667 (ttt180) REVERT: f 87 GLN cc_start: 0.7615 (tp40) cc_final: 0.7274 (tp40) REVERT: f 112 VAL cc_start: 0.8431 (t) cc_final: 0.8155 (p) REVERT: f 127 GLN cc_start: 0.7558 (mt0) cc_final: 0.6520 (pm20) REVERT: f 148 ARG cc_start: 0.8698 (ttt-90) cc_final: 0.8271 (ttt90) REVERT: f 152 ARG cc_start: 0.8744 (mmt-90) cc_final: 0.8238 (tpt170) REVERT: g 4 ILE cc_start: 0.8272 (tp) cc_final: 0.8008 (tp) REVERT: g 35 LYS cc_start: 0.7782 (OUTLIER) cc_final: 0.7469 (mtmm) REVERT: g 41 LYS cc_start: 0.9396 (tppt) cc_final: 0.9191 (tppt) REVERT: g 90 LEU cc_start: 0.7655 (mt) cc_final: 0.7119 (pp) REVERT: h 1 MET cc_start: 0.5895 (mtp) cc_final: 0.5663 (mmm) REVERT: i 124 MET cc_start: 0.6985 (ptp) cc_final: 0.6650 (ptp) REVERT: j 14 ASP cc_start: 0.8439 (m-30) cc_final: 0.7778 (m-30) REVERT: j 16 TYR cc_start: 0.8806 (m-80) cc_final: 0.8398 (m-80) REVERT: j 31 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7596 (tp30) REVERT: j 52 ASP cc_start: 0.7700 (m-30) cc_final: 0.7191 (m-30) REVERT: j 76 HIS cc_start: 0.8733 (OUTLIER) cc_final: 0.8459 (t-170) REVERT: j 92 MET cc_start: 0.8635 (mmm) cc_final: 0.8157 (tmm) REVERT: j 129 GLU cc_start: 0.8373 (tp30) cc_final: 0.8007 (tp30) REVERT: k 45 GLU cc_start: 0.8063 (pp20) cc_final: 0.7763 (pp20) REVERT: k 53 LYS cc_start: 0.8303 (mmmt) cc_final: 0.8036 (mmmt) REVERT: k 54 LYS cc_start: 0.9126 (OUTLIER) cc_final: 0.8702 (tptm) REVERT: l 27 LEU cc_start: 0.8983 (mt) cc_final: 0.8716 (mt) REVERT: l 51 GLU cc_start: 0.8518 (mp0) cc_final: 0.8312 (pm20) REVERT: l 76 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7936 (mt-10) REVERT: l 84 LYS cc_start: 0.8797 (mttp) cc_final: 0.8437 (tppt) REVERT: l 90 VAL cc_start: 0.8433 (t) cc_final: 0.8229 (t) REVERT: l 106 GLU cc_start: 0.8869 (tp30) cc_final: 0.8652 (tp30) REVERT: m 1 MET cc_start: 0.8113 (OUTLIER) cc_final: 0.7656 (ttm) REVERT: m 2 LEU cc_start: 0.8859 (mp) cc_final: 0.8575 (mp) REVERT: m 40 ARG cc_start: 0.8716 (OUTLIER) cc_final: 0.8336 (ptp-170) REVERT: m 82 MET cc_start: 0.8604 (tpp) cc_final: 0.8381 (mmt) REVERT: m 100 LYS cc_start: 0.8587 (tptp) cc_final: 0.8213 (tptp) REVERT: n 35 LYS cc_start: 0.8821 (tttm) cc_final: 0.8354 (tttp) REVERT: n 72 ASP cc_start: 0.8103 (t0) cc_final: 0.7778 (t0) REVERT: n 100 CYS cc_start: 0.8628 (t) cc_final: 0.8041 (t) REVERT: n 112 TYR cc_start: 0.8414 (m-80) cc_final: 0.8019 (m-80) REVERT: o 76 LYS cc_start: 0.9264 (ptpp) cc_final: 0.8971 (ptpp) REVERT: o 97 PHE cc_start: 0.8846 (m-80) cc_final: 0.8041 (m-80) REVERT: o 99 TYR cc_start: 0.8613 (t80) cc_final: 0.7837 (t80) REVERT: o 115 LEU cc_start: 0.8672 (tp) cc_final: 0.8413 (tp) REVERT: o 116 GLN cc_start: 0.8704 (mm-40) cc_final: 0.8148 (mm110) REVERT: p 37 LYS cc_start: 0.8345 (tttp) cc_final: 0.8081 (pttt) REVERT: p 103 THR cc_start: 0.8215 (m) cc_final: 0.7869 (p) REVERT: p 113 LEU cc_start: 0.8605 (pt) cc_final: 0.8325 (pt) REVERT: q 18 LYS cc_start: 0.8283 (ttmt) cc_final: 0.8030 (tptt) REVERT: q 60 TRP cc_start: 0.9024 (m-10) cc_final: 0.8483 (m-10) REVERT: q 110 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8753 (mm-30) REVERT: r 5 PHE cc_start: 0.9104 (p90) cc_final: 0.8880 (p90) REVERT: r 23 GLU cc_start: 0.7677 (tp30) cc_final: 0.7249 (tp30) REVERT: s 8 ARG cc_start: 0.8977 (ttm-80) cc_final: 0.8637 (tpp80) REVERT: s 11 ARG cc_start: 0.7823 (ttp-170) cc_final: 0.7342 (ttp-170) REVERT: s 62 ASP cc_start: 0.7368 (OUTLIER) cc_final: 0.6900 (p0) REVERT: u 5 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.8411 (ptp-110) REVERT: u 78 LYS cc_start: 0.9456 (ptpt) cc_final: 0.8635 (tttm) REVERT: u 96 LYS cc_start: 0.7261 (mttt) cc_final: 0.6621 (mtmt) REVERT: v 7 GLU cc_start: 0.6953 (pp20) cc_final: 0.6588 (pp20) REVERT: v 48 MET cc_start: 0.9166 (tpp) cc_final: 0.8242 (tpp) REVERT: v 51 GLN cc_start: 0.9016 (pp30) cc_final: 0.8667 (pp30) REVERT: v 75 GLN cc_start: 0.8785 (tp40) cc_final: 0.8412 (tp40) REVERT: v 79 ARG cc_start: 0.7351 (mmm160) cc_final: 0.7078 (mmm160) REVERT: v 87 GLN cc_start: 0.8589 (mt0) cc_final: 0.8120 (mt0) REVERT: w 71 LYS cc_start: 0.9471 (ttpt) cc_final: 0.8889 (ttpt) REVERT: x 37 PHE cc_start: 0.9247 (m-80) cc_final: 0.8849 (m-80) REVERT: y 17 GLU cc_start: 0.9033 (OUTLIER) cc_final: 0.8793 (pp20) REVERT: z 46 MET cc_start: 0.8703 (mmm) cc_final: 0.8478 (mmm) REVERT: B 35 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6976 (mt-10) REVERT: B 45 ASP cc_start: 0.8814 (OUTLIER) cc_final: 0.8472 (p0) REVERT: D 28 ARG cc_start: 0.8643 (mtm-85) cc_final: 0.8191 (mtp180) REVERT: D 31 LEU cc_start: 0.9646 (OUTLIER) cc_final: 0.9425 (mm) REVERT: F 1 MET cc_start: 0.6197 (ptm) cc_final: 0.5944 (ptt) REVERT: F 12 ARG cc_start: 0.8154 (ttt180) cc_final: 0.7930 (ttt180) REVERT: F 17 VAL cc_start: 0.8413 (OUTLIER) cc_final: 0.8124 (m) REVERT: G 31 PHE cc_start: 0.8755 (m-80) cc_final: 0.8553 (m-80) REVERT: G 139 GLU cc_start: 0.8844 (pp20) cc_final: 0.8064 (pm20) REVERT: G 153 MET cc_start: 0.7763 (tmm) cc_final: 0.6865 (tmm) REVERT: H 5 HIS cc_start: 0.7525 (t-90) cc_final: 0.7080 (t-90) REVERT: H 113 LYS cc_start: 0.8796 (tttt) cc_final: 0.8439 (ptmt) REVERT: H 124 GLU cc_start: 0.9053 (tp30) cc_final: 0.8836 (tm-30) REVERT: H 135 ARG cc_start: 0.8274 (mtt-85) cc_final: 0.7768 (mpp80) REVERT: H 168 ARG cc_start: 0.8018 (ptt90) cc_final: 0.7685 (ptt90) REVERT: H 175 HIS cc_start: 0.7965 (m-70) cc_final: 0.7611 (m-70) REVERT: H 195 ILE cc_start: 0.8790 (mm) cc_final: 0.8546 (tp) REVERT: H 200 TRP cc_start: 0.6453 (m-90) cc_final: 0.5652 (m-90) REVERT: I 140 ASP cc_start: 0.8907 (p0) cc_final: 0.8514 (p0) REVERT: J 13 LYS cc_start: 0.8393 (tttp) cc_final: 0.8141 (tttp) REVERT: J 28 ARG cc_start: 0.7923 (ptp-170) cc_final: 0.7358 (mtm180) REVERT: J 63 MET cc_start: 0.8142 (ptt) cc_final: 0.7779 (ppp) REVERT: J 64 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8106 (mm-30) REVERT: J 72 ASN cc_start: 0.8539 (m-40) cc_final: 0.8235 (m-40) REVERT: J 80 LEU cc_start: 0.9295 (mm) cc_final: 0.8957 (mm) REVERT: J 81 GLN cc_start: 0.7988 (mm110) cc_final: 0.7267 (mp10) REVERT: J 96 GLN cc_start: 0.8418 (tm-30) cc_final: 0.7837 (tm-30) REVERT: K 3 HIS cc_start: 0.8509 (OUTLIER) cc_final: 0.8060 (m-70) REVERT: K 23 GLU cc_start: 0.8390 (OUTLIER) cc_final: 0.7806 (mt-10) REVERT: K 38 ARG cc_start: 0.8562 (mmm160) cc_final: 0.7945 (mtm-85) REVERT: K 45 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8160 (mtm110) REVERT: L 27 ASN cc_start: 0.9384 (m-40) cc_final: 0.8937 (t0) REVERT: L 34 LYS cc_start: 0.8626 (mttt) cc_final: 0.8180 (mmtp) REVERT: L 47 GLU cc_start: 0.8620 (OUTLIER) cc_final: 0.7520 (tp30) REVERT: L 67 ASN cc_start: 0.9043 (m-40) cc_final: 0.8522 (t0) REVERT: L 110 ARG cc_start: 0.8730 (ptm160) cc_final: 0.8366 (ttp80) REVERT: L 147 ASN cc_start: 0.8980 (t0) cc_final: 0.8663 (t0) REVERT: M 40 LYS cc_start: 0.8806 (ttmt) cc_final: 0.8372 (ttmt) REVERT: M 42 GLU cc_start: 0.8286 (tm-30) cc_final: 0.7760 (tm-30) REVERT: M 57 GLU cc_start: 0.8834 (mm-30) cc_final: 0.7621 (tp30) REVERT: M 66 GLN cc_start: 0.8498 (mm-40) cc_final: 0.7947 (mp10) REVERT: M 95 MET cc_start: 0.8840 (ppp) cc_final: 0.7325 (ppp) REVERT: M 112 ASP cc_start: 0.9177 (p0) cc_final: 0.8866 (p0) REVERT: M 116 ARG cc_start: 0.8868 (mtt-85) cc_final: 0.8283 (mtt-85) REVERT: M 128 VAL cc_start: 0.8688 (p) cc_final: 0.8430 (m) REVERT: N 49 GLN cc_start: 0.9096 (OUTLIER) cc_final: 0.8666 (mt0) REVERT: N 55 ASP cc_start: 0.8617 (m-30) cc_final: 0.7592 (t0) REVERT: N 56 MET cc_start: 0.7609 (ppp) cc_final: 0.6949 (pmm) REVERT: N 66 VAL cc_start: 0.8942 (p) cc_final: 0.8662 (p) REVERT: O 11 LYS cc_start: 0.7693 (pttt) cc_final: 0.7383 (pptt) REVERT: O 14 ASP cc_start: 0.7499 (OUTLIER) cc_final: 0.7220 (p0) REVERT: O 47 GLU cc_start: 0.6995 (OUTLIER) cc_final: 0.6481 (tp30) REVERT: P 63 GLN cc_start: 0.9170 (tt0) cc_final: 0.8788 (mt0) REVERT: P 68 ARG cc_start: 0.7943 (mtm-85) cc_final: 0.7727 (mtp-110) REVERT: P 84 MET cc_start: 0.8190 (ppp) cc_final: 0.7921 (ppp) REVERT: Q 5 GLN cc_start: 0.9210 (pt0) cc_final: 0.8697 (pm20) REVERT: Q 37 TYR cc_start: 0.7503 (p90) cc_final: 0.7038 (p90) REVERT: Q 56 LEU cc_start: 0.8421 (OUTLIER) cc_final: 0.7689 (mp) REVERT: Q 65 TYR cc_start: 0.8715 (t80) cc_final: 0.8436 (t80) REVERT: Q 75 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8333 (mm-30) REVERT: R 80 MET cc_start: 0.9137 (mtm) cc_final: 0.8395 (mmm) REVERT: R 97 ARG cc_start: 0.8282 (mtt180) cc_final: 0.8053 (mtt180) REVERT: S 19 TYR cc_start: 0.7976 (m-10) cc_final: 0.7687 (m-10) REVERT: S 42 ASN cc_start: 0.9268 (m-40) cc_final: 0.8846 (p0) REVERT: S 72 PHE cc_start: 0.7460 (t80) cc_final: 0.6805 (t80) REVERT: S 78 LEU cc_start: 0.7564 (OUTLIER) cc_final: 0.7329 (mt) REVERT: T 5 GLU cc_start: 0.8631 (tp30) cc_final: 0.7695 (tm-30) REVERT: T 9 LYS cc_start: 0.9188 (mtpt) cc_final: 0.8497 (mtmm) REVERT: T 32 THR cc_start: 0.9575 (m) cc_final: 0.9197 (p) REVERT: T 34 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.8530 (tp40) REVERT: T 48 ASP cc_start: 0.6275 (t0) cc_final: 0.6012 (t0) REVERT: T 63 ARG cc_start: 0.8931 (tpt90) cc_final: 0.8714 (tpm170) REVERT: U 9 HIS cc_start: 0.8345 (m-70) cc_final: 0.8056 (m-70) REVERT: U 16 PHE cc_start: 0.7736 (t80) cc_final: 0.7196 (t80) REVERT: U 40 ASN cc_start: 0.8971 (t0) cc_final: 0.8214 (p0) REVERT: U 67 ILE cc_start: 0.8950 (mt) cc_final: 0.8693 (mt) REVERT: V 18 LYS cc_start: 0.9341 (mttp) cc_final: 0.9074 (mtmm) REVERT: V 38 LYS cc_start: 0.8806 (mmmt) cc_final: 0.8578 (mmmt) REVERT: V 66 LEU cc_start: 0.8880 (mt) cc_final: 0.8550 (mp) REVERT: V 71 SER cc_start: 0.8402 (m) cc_final: 0.8061 (t) REVERT: X 46 LEU cc_start: 0.9313 (mp) cc_final: 0.8721 (tp) REVERT: X 72 GLU cc_start: 0.8871 (tp30) cc_final: 0.8062 (tp30) REVERT: Y 4 LYS cc_start: 0.8388 (mmmt) cc_final: 0.7627 (pttp) REVERT: Y 12 GLN cc_start: 0.8830 (tt0) cc_final: 0.8578 (tt0) REVERT: Y 20 ASN cc_start: 0.7884 (t0) cc_final: 0.7591 (t0) REVERT: Y 24 ARG cc_start: 0.8345 (mtt180) cc_final: 0.8058 (mtt180) REVERT: Y 28 ARG cc_start: 0.7987 (mtm-85) cc_final: 0.7576 (mtm180) REVERT: Y 39 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8107 (tm-30) REVERT: Y 70 LYS cc_start: 0.8640 (tmtt) cc_final: 0.8354 (tmtt) REVERT: Y 73 ARG cc_start: 0.8765 (ttm110) cc_final: 0.8279 (ptp-170) REVERT: Z 20 ARG cc_start: 0.7589 (ttp-170) cc_final: 0.6906 (mtp180) REVERT: 8 92 MET cc_start: 0.2978 (tpp) cc_final: 0.2434 (tpt) REVERT: 8 99 MET cc_start: 0.4828 (ptt) cc_final: 0.4427 (ptt) REVERT: 8 152 MET cc_start: 0.6807 (mmm) cc_final: 0.6412 (mmm) REVERT: 8 332 TYR cc_start: 0.5309 (OUTLIER) cc_final: 0.4788 (m-80) outliers start: 400 outliers final: 338 residues processed: 1845 average time/residue: 1.4274 time to fit residues: 4520.1502 Evaluate side-chains 1996 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1634 time to evaluate : 6.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 35 LYS Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 98 GLU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 101 SER Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 23 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 64 LYS Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 32 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 30 PHE 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 87 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 141 ASP Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 45 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 69 LEU 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 U residue 69 ASP 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 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 33 ARG Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 226 THR Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 332 TYR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 980 optimal weight: 10.0000 chunk 645 optimal weight: 10.0000 chunk 1039 optimal weight: 20.0000 chunk 634 optimal weight: 10.0000 chunk 493 optimal weight: 0.0470 chunk 722 optimal weight: 10.0000 chunk 1090 optimal weight: 20.0000 chunk 1004 optimal weight: 8.9990 chunk 868 optimal weight: 8.9990 chunk 90 optimal weight: 8.9990 chunk 670 optimal weight: 10.0000 overall best weight: 7.4088 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 57 HIS c 173 GLN ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 122 GLN ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 42 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS ** L 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN P 118 ASN Q 4 ASN Q 28 GLN S 59 GLN ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.4812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.083 166264 Z= 0.367 Angle : 0.749 16.177 248328 Z= 0.378 Chirality : 0.041 0.361 31707 Planarity : 0.006 0.071 13616 Dihedral : 23.665 175.725 82210 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 25.35 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.11 % Favored : 88.73 % Rotamer: Outliers : 7.14 % Allowed : 29.06 % Favored : 63.80 % 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: -2.53 (0.10), residues: 6298 helix: -0.47 (0.12), residues: 1912 sheet: -2.28 (0.15), residues: 1041 loop : -2.24 (0.10), residues: 3345 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP I 169 HIS 0.010 0.002 HIS I 119 PHE 0.052 0.002 PHE b 29 TYR 0.033 0.002 TYR e 142 ARG 0.012 0.001 ARG U 8 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12596 Ramachandran restraints generated. 6298 Oldfield, 0 Emsley, 6298 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2043 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 1670 time to evaluate : 6.830 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 65 ASP cc_start: 0.7977 (t0) cc_final: 0.7752 (t0) REVERT: b 96 LYS cc_start: 0.7831 (pttt) cc_final: 0.7285 (pptt) REVERT: b 146 LYS cc_start: 0.8090 (mttm) cc_final: 0.6931 (mtpt) REVERT: b 200 MET cc_start: 0.8917 (mtp) cc_final: 0.8190 (mpp) REVERT: c 28 GLU cc_start: 0.8423 (tm-30) cc_final: 0.7929 (tm-30) REVERT: c 52 THR cc_start: 0.8932 (OUTLIER) cc_final: 0.8647 (t) REVERT: c 62 LYS cc_start: 0.9137 (mmmt) cc_final: 0.8638 (mtpp) REVERT: d 43 THR cc_start: 0.8192 (p) cc_final: 0.7863 (p) REVERT: d 88 ARG cc_start: 0.8634 (tpp-160) cc_final: 0.8366 (tpp-160) REVERT: d 116 ASP cc_start: 0.8893 (t70) cc_final: 0.8634 (t0) REVERT: d 124 PHE cc_start: 0.8789 (t80) cc_final: 0.8217 (t80) REVERT: d 195 GLN cc_start: 0.9285 (mt0) cc_final: 0.8879 (mt0) REVERT: e 31 GLU cc_start: 0.9021 (tp30) cc_final: 0.8529 (tp30) REVERT: e 37 MET cc_start: 0.7513 (mtm) cc_final: 0.7055 (mtm) REVERT: e 41 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7717 (tm-30) REVERT: e 51 ASN cc_start: 0.9244 (t0) cc_final: 0.8876 (t0) REVERT: e 56 LEU cc_start: 0.7235 (OUTLIER) cc_final: 0.6602 (mt) REVERT: e 132 ARG cc_start: 0.8344 (mtp-110) cc_final: 0.7875 (ptm160) REVERT: e 147 ARG cc_start: 0.9029 (tpp80) cc_final: 0.8685 (ttt180) REVERT: f 87 GLN cc_start: 0.7579 (tp40) cc_final: 0.7235 (tp40) REVERT: f 93 TYR cc_start: 0.7636 (m-80) cc_final: 0.7379 (m-80) REVERT: f 112 VAL cc_start: 0.8383 (t) cc_final: 0.8130 (p) REVERT: f 127 GLN cc_start: 0.7575 (mt0) cc_final: 0.6296 (pp30) REVERT: f 148 ARG cc_start: 0.8624 (ttt-90) cc_final: 0.8204 (ttt90) REVERT: f 152 ARG cc_start: 0.8757 (mmt-90) cc_final: 0.8244 (tpt170) REVERT: g 4 ILE cc_start: 0.8184 (tp) cc_final: 0.7925 (tp) REVERT: h 1 MET cc_start: 0.6609 (mtp) cc_final: 0.6306 (mmm) REVERT: i 124 MET cc_start: 0.6935 (ptp) cc_final: 0.6532 (ptp) REVERT: j 14 ASP cc_start: 0.8411 (m-30) cc_final: 0.7693 (m-30) REVERT: j 16 TYR cc_start: 0.8773 (m-80) cc_final: 0.8374 (m-80) REVERT: j 31 GLU cc_start: 0.7897 (tm-30) cc_final: 0.7567 (tp30) REVERT: j 52 ASP cc_start: 0.7845 (m-30) cc_final: 0.7238 (m-30) REVERT: j 76 HIS cc_start: 0.8706 (OUTLIER) cc_final: 0.8435 (t-170) REVERT: j 92 MET cc_start: 0.8568 (mmm) cc_final: 0.8160 (mmm) REVERT: j 129 GLU cc_start: 0.8384 (tp30) cc_final: 0.8037 (tp30) REVERT: k 30 ARG cc_start: 0.9016 (tpt-90) cc_final: 0.8682 (ttt90) REVERT: k 45 GLU cc_start: 0.8031 (pp20) cc_final: 0.7797 (pp20) REVERT: k 54 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8743 (tptm) REVERT: l 27 LEU cc_start: 0.8950 (mt) cc_final: 0.8686 (mt) REVERT: l 76 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7946 (mt-10) REVERT: l 84 LYS cc_start: 0.8791 (mttp) cc_final: 0.8437 (tppt) REVERT: m 40 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8315 (ptp-170) REVERT: m 82 MET cc_start: 0.8577 (tpp) cc_final: 0.8323 (mmt) REVERT: m 100 LYS cc_start: 0.8550 (tptp) cc_final: 0.8182 (tptp) REVERT: m 111 GLU cc_start: 0.8667 (tp30) cc_final: 0.8239 (tp30) REVERT: n 35 LYS cc_start: 0.8795 (tttm) cc_final: 0.8336 (tttp) REVERT: n 49 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7375 (tt0) REVERT: n 72 ASP cc_start: 0.8129 (t0) cc_final: 0.7809 (t0) REVERT: n 100 CYS cc_start: 0.8515 (t) cc_final: 0.7965 (t) REVERT: n 112 TYR cc_start: 0.8403 (m-80) cc_final: 0.8008 (m-80) REVERT: o 76 LYS cc_start: 0.9249 (ptpp) cc_final: 0.8952 (ptpp) REVERT: o 97 PHE cc_start: 0.8828 (m-80) cc_final: 0.8033 (m-80) REVERT: o 99 TYR cc_start: 0.8544 (t80) cc_final: 0.7714 (t80) REVERT: o 115 LEU cc_start: 0.8663 (tp) cc_final: 0.8415 (tp) REVERT: o 116 GLN cc_start: 0.8710 (mm-40) cc_final: 0.8162 (mm110) REVERT: p 10 GLU cc_start: 0.8857 (tm-30) cc_final: 0.8402 (tm-30) REVERT: p 37 LYS cc_start: 0.8312 (tttp) cc_final: 0.8069 (pttt) REVERT: p 103 THR cc_start: 0.8217 (m) cc_final: 0.7855 (p) REVERT: p 113 LEU cc_start: 0.8520 (pt) cc_final: 0.8222 (pt) REVERT: q 18 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8126 (tptt) REVERT: q 60 TRP cc_start: 0.9013 (m-10) cc_final: 0.8149 (m-10) REVERT: q 92 LYS cc_start: 0.8679 (tttp) cc_final: 0.8312 (tttp) REVERT: q 110 GLU cc_start: 0.9055 (mm-30) cc_final: 0.8755 (mm-30) REVERT: r 5 PHE cc_start: 0.9085 (p90) cc_final: 0.8819 (p90) REVERT: r 23 GLU cc_start: 0.7238 (tp30) cc_final: 0.6784 (tp30) REVERT: s 11 ARG cc_start: 0.7831 (ttp-170) cc_final: 0.7358 (ttp-170) REVERT: s 62 ASP cc_start: 0.7476 (OUTLIER) cc_final: 0.7014 (p0) REVERT: s 86 MET cc_start: 0.8006 (tpt) cc_final: 0.7658 (tpp) REVERT: t 77 ARG cc_start: 0.8372 (mtm-85) cc_final: 0.7996 (mtt-85) REVERT: u 78 LYS cc_start: 0.9458 (ptpt) cc_final: 0.8624 (tttt) REVERT: u 96 LYS cc_start: 0.7190 (mttt) cc_final: 0.6194 (ttmt) REVERT: v 7 GLU cc_start: 0.6911 (pp20) cc_final: 0.6600 (pp20) REVERT: v 48 MET cc_start: 0.9148 (tpp) cc_final: 0.8229 (tpp) REVERT: v 51 GLN cc_start: 0.9011 (pp30) cc_final: 0.8678 (pp30) REVERT: v 59 GLU cc_start: 0.7359 (pm20) cc_final: 0.7005 (pm20) REVERT: v 75 GLN cc_start: 0.8712 (tp40) cc_final: 0.8400 (tp40) REVERT: v 79 ARG cc_start: 0.7306 (mmm160) cc_final: 0.7033 (mmm160) REVERT: v 87 GLN cc_start: 0.8638 (mt0) cc_final: 0.8123 (mt0) REVERT: w 12 SER cc_start: 0.8483 (p) cc_final: 0.8097 (m) REVERT: w 71 LYS cc_start: 0.9521 (ttpt) cc_final: 0.9128 (ttpt) REVERT: x 37 PHE cc_start: 0.9242 (m-80) cc_final: 0.8864 (m-80) REVERT: y 17 GLU cc_start: 0.9032 (OUTLIER) cc_final: 0.8784 (pp20) REVERT: z 46 MET cc_start: 0.8678 (mmm) cc_final: 0.8355 (mmm) REVERT: D 22 MET cc_start: 0.8736 (mmm) cc_final: 0.8383 (mmm) REVERT: D 28 ARG cc_start: 0.8635 (mtm-85) cc_final: 0.8339 (mtp85) REVERT: D 31 LEU cc_start: 0.9650 (OUTLIER) cc_final: 0.9426 (mm) REVERT: F 17 VAL cc_start: 0.8406 (OUTLIER) cc_final: 0.8110 (m) REVERT: F 37 GLN cc_start: 0.7716 (tt0) cc_final: 0.7299 (tt0) REVERT: G 25 LYS cc_start: 0.9561 (mtpp) cc_final: 0.9147 (ptpp) REVERT: G 31 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8577 (m-80) REVERT: G 77 GLU cc_start: 0.9031 (tp30) cc_final: 0.8606 (pm20) REVERT: G 139 GLU cc_start: 0.8835 (pp20) cc_final: 0.8593 (pp20) REVERT: G 153 MET cc_start: 0.8013 (tmm) cc_final: 0.7133 (tmm) REVERT: G 173 LYS cc_start: 0.8942 (mttt) cc_final: 0.8401 (mttp) REVERT: H 5 HIS cc_start: 0.7572 (t-90) cc_final: 0.7123 (t-90) REVERT: H 113 LYS cc_start: 0.8794 (tttt) cc_final: 0.8453 (ptmt) REVERT: H 124 GLU cc_start: 0.9012 (tp30) cc_final: 0.8808 (tm-30) REVERT: H 135 ARG cc_start: 0.8291 (mtt-85) cc_final: 0.7831 (mpp80) REVERT: H 168 ARG cc_start: 0.7964 (ptt90) cc_final: 0.7593 (ptt90) REVERT: H 175 HIS cc_start: 0.7933 (m-70) cc_final: 0.7613 (m-70) REVERT: H 200 TRP cc_start: 0.6454 (m-90) cc_final: 0.5656 (m-90) REVERT: I 44 LYS cc_start: 0.7834 (mmtp) cc_final: 0.7530 (mmmt) REVERT: I 74 TYR cc_start: 0.8955 (m-80) cc_final: 0.8734 (m-80) REVERT: I 134 TYR cc_start: 0.8127 (t80) cc_final: 0.7529 (t80) REVERT: I 140 ASP cc_start: 0.8927 (p0) cc_final: 0.8406 (p0) REVERT: J 13 LYS cc_start: 0.8382 (tttp) cc_final: 0.8133 (tttp) REVERT: J 28 ARG cc_start: 0.7922 (ptp-170) cc_final: 0.7337 (mtm180) REVERT: J 63 MET cc_start: 0.8201 (ptt) cc_final: 0.7865 (ppp) REVERT: J 64 GLU cc_start: 0.9087 (mm-30) cc_final: 0.8112 (mm-30) REVERT: J 72 ASN cc_start: 0.8640 (m-40) cc_final: 0.8396 (m-40) REVERT: J 80 LEU cc_start: 0.9319 (mm) cc_final: 0.8995 (mm) REVERT: J 81 GLN cc_start: 0.7889 (mm110) cc_final: 0.7129 (mp10) REVERT: J 96 GLN cc_start: 0.8420 (tm-30) cc_final: 0.7823 (tm-30) REVERT: K 3 HIS cc_start: 0.8480 (OUTLIER) cc_final: 0.8007 (m-70) REVERT: K 38 ARG cc_start: 0.8519 (mmm160) cc_final: 0.8068 (mtm-85) REVERT: K 45 ARG cc_start: 0.8624 (OUTLIER) cc_final: 0.8028 (mtm110) REVERT: L 27 ASN cc_start: 0.9358 (m-40) cc_final: 0.8967 (t0) REVERT: L 47 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.7601 (tp30) REVERT: L 67 ASN cc_start: 0.9030 (m-40) cc_final: 0.8514 (t0) REVERT: L 110 ARG cc_start: 0.8639 (ptm160) cc_final: 0.8338 (ttp80) REVERT: L 147 ASN cc_start: 0.8969 (t0) cc_final: 0.8649 (t0) REVERT: M 40 LYS cc_start: 0.8801 (ttmt) cc_final: 0.8456 (ttmt) REVERT: M 42 GLU cc_start: 0.8309 (tm-30) cc_final: 0.7888 (tm-30) REVERT: M 57 GLU cc_start: 0.8917 (mm-30) cc_final: 0.7772 (tp30) REVERT: M 112 ASP cc_start: 0.9131 (p0) cc_final: 0.8871 (p0) REVERT: M 116 ARG cc_start: 0.8839 (mtt-85) cc_final: 0.8278 (mtt-85) REVERT: M 128 VAL cc_start: 0.8675 (p) cc_final: 0.8419 (m) REVERT: N 33 SER cc_start: 0.8156 (m) cc_final: 0.7412 (m) REVERT: N 49 GLN cc_start: 0.9080 (OUTLIER) cc_final: 0.8669 (mt0) REVERT: N 55 ASP cc_start: 0.8615 (m-30) cc_final: 0.7580 (t0) REVERT: N 56 MET cc_start: 0.7675 (ppp) cc_final: 0.6858 (pmm) REVERT: N 129 ARG cc_start: 0.5424 (OUTLIER) cc_final: 0.4124 (ptp90) REVERT: O 14 ASP cc_start: 0.7483 (OUTLIER) cc_final: 0.7211 (p0) REVERT: O 47 GLU cc_start: 0.6970 (OUTLIER) cc_final: 0.6476 (tp30) REVERT: P 63 GLN cc_start: 0.9163 (tt0) cc_final: 0.8776 (mt0) REVERT: P 68 ARG cc_start: 0.7910 (mtm-85) cc_final: 0.7664 (mtp-110) REVERT: P 84 MET cc_start: 0.8178 (ppp) cc_final: 0.7905 (ppp) REVERT: Q 5 GLN cc_start: 0.9203 (pt0) cc_final: 0.8617 (pm20) REVERT: Q 37 TYR cc_start: 0.7471 (p90) cc_final: 0.7078 (p90) REVERT: Q 56 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.7692 (mp) REVERT: Q 65 TYR cc_start: 0.8698 (t80) cc_final: 0.8417 (t80) REVERT: Q 75 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8331 (mm-30) REVERT: R 80 MET cc_start: 0.9124 (mtm) cc_final: 0.8563 (mmm) REVERT: R 88 LEU cc_start: 0.9206 (mm) cc_final: 0.8927 (mm) REVERT: S 42 ASN cc_start: 0.9326 (m-40) cc_final: 0.8859 (p0) REVERT: S 72 PHE cc_start: 0.7486 (t80) cc_final: 0.6755 (t80) REVERT: S 78 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7308 (mt) REVERT: T 5 GLU cc_start: 0.8551 (tp30) cc_final: 0.7557 (tm-30) REVERT: T 9 LYS cc_start: 0.9187 (mtpt) cc_final: 0.8483 (mtmm) REVERT: T 30 LEU cc_start: 0.9259 (mm) cc_final: 0.8962 (mm) REVERT: T 32 THR cc_start: 0.9572 (m) cc_final: 0.9186 (p) REVERT: T 34 GLN cc_start: 0.8757 (OUTLIER) cc_final: 0.8516 (tp40) REVERT: T 48 ASP cc_start: 0.6243 (t0) cc_final: 0.5947 (t0) REVERT: T 57 ARG cc_start: 0.8757 (ttt-90) cc_final: 0.8282 (mtp-110) REVERT: T 63 ARG cc_start: 0.8935 (tpt90) cc_final: 0.8714 (tpm170) REVERT: T 79 GLN cc_start: 0.8819 (tp40) cc_final: 0.8415 (tp40) REVERT: U 12 LYS cc_start: 0.7625 (OUTLIER) cc_final: 0.7286 (pttp) REVERT: U 16 PHE cc_start: 0.7871 (t80) cc_final: 0.7291 (t80) REVERT: U 40 ASN cc_start: 0.8812 (t0) cc_final: 0.8220 (p0) REVERT: U 60 TRP cc_start: 0.8343 (m100) cc_final: 0.8087 (m100) REVERT: U 67 ILE cc_start: 0.8948 (mt) cc_final: 0.8694 (mt) REVERT: V 18 LYS cc_start: 0.9348 (mttp) cc_final: 0.9070 (mtmm) REVERT: V 66 LEU cc_start: 0.8868 (mt) cc_final: 0.8549 (mp) REVERT: V 71 SER cc_start: 0.8573 (m) cc_final: 0.8237 (t) REVERT: W 63 TYR cc_start: 0.9271 (t80) cc_final: 0.9047 (t80) REVERT: X 46 LEU cc_start: 0.9302 (mp) cc_final: 0.8842 (tp) REVERT: X 72 GLU cc_start: 0.9013 (tp30) cc_final: 0.8345 (tp30) REVERT: Y 4 LYS cc_start: 0.8423 (mmmt) cc_final: 0.7592 (pttp) REVERT: Y 12 GLN cc_start: 0.8824 (tt0) cc_final: 0.8571 (tt0) REVERT: Y 20 ASN cc_start: 0.7786 (t0) cc_final: 0.7516 (t0) REVERT: Y 24 ARG cc_start: 0.8345 (mtt180) cc_final: 0.8069 (mtt180) REVERT: Y 28 ARG cc_start: 0.7856 (mtm-85) cc_final: 0.7449 (mtm180) REVERT: Y 39 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8011 (tm-30) REVERT: Y 70 LYS cc_start: 0.8670 (tmtt) cc_final: 0.8224 (tmtt) REVERT: Z 20 ARG cc_start: 0.7532 (ttp-170) cc_final: 0.6842 (mtp180) REVERT: 8 92 MET cc_start: 0.2935 (tpp) cc_final: 0.2389 (tpt) REVERT: 8 99 MET cc_start: 0.4897 (ptt) cc_final: 0.4499 (ptt) REVERT: 8 146 LEU cc_start: 0.9175 (pp) cc_final: 0.8942 (mt) REVERT: 8 152 MET cc_start: 0.6811 (mmm) cc_final: 0.6400 (mmm) REVERT: 8 253 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7662 (ptmm) REVERT: 8 332 TYR cc_start: 0.5299 (OUTLIER) cc_final: 0.4745 (m-80) outliers start: 373 outliers final: 325 residues processed: 1855 average time/residue: 1.3706 time to fit residues: 4345.5935 Evaluate side-chains 2007 residues out of total 5228 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1659 time to evaluate : 6.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 141 ASP Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 101 SER Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 94 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 36 LYS Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 26 ASN Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 41 SER Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 4 LYS Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 18 HIS Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 32 THR Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain D residue 3 ARG Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 25 LYS 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 87 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 141 ASP Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 45 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 125 GLN Chi-restraints excluded: chain N residue 129 ARG Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 14 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 47 GLU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 30 ARG Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 12 LYS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 69 ASP 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 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 22 VAL Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 5 VAL Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 33 ARG Chi-restraints excluded: chain a residue 24 ASN Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 248 ILE Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 257 THR Chi-restraints excluded: chain 8 residue 259 VAL Chi-restraints excluded: chain 8 residue 332 TYR Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 339 THR Chi-restraints excluded: chain 8 residue 393 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 532 optimal weight: 10.0000 chunk 690 optimal weight: 20.0000 chunk 925 optimal weight: 10.0000 chunk 266 optimal weight: 6.9990 chunk 800 optimal weight: 7.9990 chunk 128 optimal weight: 50.0000 chunk 241 optimal weight: 10.0000 chunk 870 optimal weight: 10.0000 chunk 364 optimal weight: 9.9990 chunk 893 optimal weight: 10.0000 chunk 110 optimal weight: 3.9990 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 GLN ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 HIS ** L 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 ASN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.113897 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.087134 restraints weight = 452943.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.089352 restraints weight = 137716.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.090627 restraints weight = 71230.591| |-----------------------------------------------------------------------------| r_work (final): 0.3431 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3431 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3431 r_free = 0.3431 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3431 r_free = 0.3431 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.33 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3431 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.4900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.103 166264 Z= 0.385 Angle : 0.767 16.363 248328 Z= 0.387 Chirality : 0.041 0.360 31707 Planarity : 0.006 0.066 13616 Dihedral : 23.694 176.470 82210 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 26.14 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.43 % Favored : 88.39 % Rotamer: Outliers : 7.31 % Allowed : 29.10 % Favored : 63.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.55 (0.10), residues: 6298 helix: -0.48 (0.12), residues: 1903 sheet: -2.22 (0.15), residues: 1053 loop : -2.27 (0.10), residues: 3342 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP S 41 HIS 0.010 0.002 HIS I 119 PHE 0.060 0.003 PHE p 73 TYR 0.036 0.002 TYR e 142 ARG 0.026 0.001 ARG i 126 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58019.23 seconds wall clock time: 1007 minutes 5.97 seconds (60425.97 seconds total)