Starting phenix.real_space_refine on Tue Mar 26 16:46:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdk_21639/03_2024/6wdk_21639_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdk_21639/03_2024/6wdk_21639.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/6wdk_21639/03_2024/6wdk_21639.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdk_21639/03_2024/6wdk_21639.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdk_21639/03_2024/6wdk_21639_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdk_21639/03_2024/6wdk_21639_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= 0.122 sd= 0.958 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 4803 5.49 5 S 154 5.16 5 C 75486 2.51 5 N 27961 2.21 5 O 41818 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 144": "OE1" <-> "OE2" Residue "b GLU 184": "OE1" <-> "OE2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "b PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 99": "OE1" <-> "OE2" Residue "c PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ASP 176": "OD1" <-> "OD2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d GLU 51": "OE1" <-> "OE2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 191": "OD1" <-> "OD2" Residue "d GLU 197": "OE1" <-> "OE2" 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 "e ASP 141": "OD1" <-> "OD2" Residue "e ASP 152": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f ASP 55": "OD1" <-> "OD2" Residue "f GLU 80": "OE1" <-> "OE2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f GLU 166": "OE1" <-> "OE2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 7": "OD1" <-> "OD2" Residue "h GLU 70": "OE1" <-> "OE2" Residue "h ASP 74": "OD1" <-> "OD2" Residue "h GLU 107": "OE1" <-> "OE2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i ASP 63": "OD1" <-> "OD2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 49": "OD1" <-> "OD2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 98": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "k GLU 110": "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 ARG 78": "NH1" <-> "NH2" Residue "l ASP 91": "OD1" <-> "OD2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "l GLU 136": "OE1" <-> "OE2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m GLU 90": "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 ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ASP 72": "OD1" <-> "OD2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ASP 2": "OD1" <-> "OD2" 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 ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q GLU 88": "OE1" <-> "OE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 26": "OD1" <-> "OD2" Residue "r GLU 37": "OE1" <-> "OE2" Residue "r GLU 46": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s ASP 34": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 42": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t GLU 89": "OE1" <-> "OE2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 17": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 59": "OE1" <-> "OE2" Residue "w ASP 11": "OD1" <-> "OD2" Residue "w ASP 60": "OD1" <-> "OD2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 59": "OD1" <-> "OD2" 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 ARG 51": "NH1" <-> "NH2" Residue "C PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ASP 20": "OD1" <-> "OD2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 77": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H GLU 45": "OE1" <-> "OE2" Residue "H GLU 57": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H GLU 124": "OE1" <-> "OE2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 151": "OE1" <-> "OE2" Residue "H GLU 160": "OE1" <-> "OE2" Residue "H GLU 165": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I GLU 34": "OE1" <-> "OE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 112": "OE1" <-> "OE2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "I GLU 162": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "J ASP 141": "OD1" <-> "OD2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "L GLU 47": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N GLU 91": "OE1" <-> "OE2" Residue "N PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 14": "OD1" <-> "OD2" Residue "O ASP 63": "OD1" <-> "OD2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O GLU 81": "OE1" <-> "OE2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R GLU 71": "OE1" <-> "OE2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S GLU 85": "OE1" <-> "OE2" Residue "T GLU 25": "OE1" <-> "OE2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 45": "OE1" <-> "OE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 53": "OD1" <-> "OD2" Residue "U ASP 69": "OD1" <-> "OD2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 19": "OE1" <-> "OE2" Residue "W TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 11": "OD1" <-> "OD2" Residue "Y GLU 14": "OE1" <-> "OE2" Residue "Y GLU 39": "OE1" <-> "OE2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Y ASP 58": "OD1" <-> "OD2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 179": "OD1" <-> "OD2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 150222 Number of models: 1 Model: "" Number of chains: 60 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 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': 5, 'rna2p_pyr': 4, 'rna3p_pur': 34, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 6, 'rna3p_pur': 33, 'rna3p_pyr': 31} Link IDs: {'rna2p': 12, 'rna3p': 63} 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} 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: 56.89, per 1000 atoms: 0.38 Number of scatterers: 150222 At special positions: 0 Unit cell: (279.93, 266.6, 243.939, 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 154 16.00 P 4803 15.00 O 41818 8.00 N 27961 7.00 C 75486 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: 59.08 Conformation dependent library (CDL) restraints added in 6.7 seconds 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11076 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: 183 helices and 66 sheets defined 38.7% alpha, 16.6% beta 1451 base pairs and 2926 stacking pairs defined. Time for finding SS restraints: 73.87 Creating SS restraints... Processing helix chain 'b' and resid 11 through 16 removed outlier: 4.872A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 11 through 16' Processing helix chain 'b' and resid 29 through 34 removed outlier: 4.279A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N GLU b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 29 through 34' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.983A 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 198 through 203 removed outlier: 3.530A pdb=" N ARG b 202 " --> pdb=" O GLU b 198 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N VAL b 203 " --> pdb=" O HIS b 199 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 198 through 203' Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.354A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.820A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.296A 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: 6.392A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.627A 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 'c' and resid 61 through 72 removed outlier: 3.857A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 3.961A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.573A pdb=" N ALA d 34 " --> pdb=" O GLN d 30 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 6.231A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.634A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.847A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.553A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 3.513A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.664A pdb=" N GLN d 195 " --> pdb=" O ASP d 191 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA d 201 " --> pdb=" O GLU d 197 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.587A pdb=" N TYR e 6 " --> pdb=" O LYS e 2 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP e 9 " --> pdb=" O ASP e 5 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE e 19 " --> pdb=" O LEU e 15 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 60 removed outlier: 4.301A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA e 58 " --> pdb=" O ALA e 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.439A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N PHE e 98 " --> pdb=" O ARG e 94 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 141 through 146 removed outlier: 6.802A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ASP e 146 " --> pdb=" O TYR e 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 141 through 146' Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.208A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 138 removed outlier: 4.285A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.350A pdb=" N ALA f 6 " --> pdb=" O ARG f 2 " (cutoff:3.500A) Proline residue: f 7 - end of helix Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.659A pdb=" N GLN f 63 " --> pdb=" O ASP f 59 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU f 71 " --> pdb=" O ALA f 67 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE f 76 " --> pdb=" O ASN f 72 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 4.171A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 Processing helix chain 'g' and resid 40 through 50 Processing helix chain 'g' and resid 53 through 72 removed outlier: 5.863A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA g 67 " --> pdb=" O ALA g 63 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 3.738A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL g 103 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ALA g 106 " --> pdb=" O ALA g 102 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 116 removed outlier: 5.284A pdb=" N ARG g 116 " --> pdb=" O LYS g 112 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.685A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 4.390A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU h 40 " --> pdb=" O ASP h 36 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU h 47 " --> pdb=" O LYS h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 68 removed outlier: 3.950A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.935A 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 68' Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.042A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LYS h 101 " --> pdb=" O LYS h 97 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 77 removed outlier: 3.521A pdb=" N ASP h 74 " --> pdb=" O CYS h 71 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.652A 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: 6.498A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 24 through 29 Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.685A pdb=" N LYS i 39 " --> pdb=" O MET i 35 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP i 46 " --> pdb=" O ASN i 42 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 4.273A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.509A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.654A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.816A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 4.635A 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: 4.260A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.487A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.188A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.508A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 3.992A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 6.569A 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: 3.894A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 5.048A 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: 6.115A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA l 98 " --> pdb=" O THR l 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.720A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.557A pdb=" N ALA m 52 " --> pdb=" O ALA m 48 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 4.229A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.686A 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: 3.622A pdb=" N ARG n 22 " --> pdb=" O GLN n 18 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 57 removed outlier: 3.522A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.570A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.311A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 3.537A pdb=" N VAL n 76 " --> pdb=" O ASP n 72 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 89 removed outlier: 3.891A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N SER n 89 " --> pdb=" O PRO n 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 22 removed outlier: 4.801A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU o 21 " --> pdb=" O LYS o 17 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.589A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.629A pdb=" N VAL o 74 " --> pdb=" O ALA o 70 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS o 85 " --> pdb=" O ARG o 81 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.694A pdb=" N GLN p 6 " --> pdb=" O ASN p 2 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 3.807A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 98 through 103' Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.706A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.650A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 35 through 72 removed outlier: 4.166A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA q 62 " --> pdb=" O GLN q 58 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.537A pdb=" N GLY q 81 " --> pdb=" O LYS q 77 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.725A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 removed outlier: 3.627A pdb=" N ALA q 107 " --> pdb=" O VAL q 103 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU q 108 " --> pdb=" O ALA q 104 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 25 removed outlier: 3.638A pdb=" N LEU s 19 " --> pdb=" O GLN s 15 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.685A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.571A pdb=" N SER s 53 " --> pdb=" O LYS s 49 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA s 58 " --> pdb=" O ALA s 54 " (cutoff:3.500A) Processing helix chain 't' and resid 1 through 11 removed outlier: 3.579A pdb=" N GLU t 5 " --> pdb=" O MET t 1 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 27 removed outlier: 3.779A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.717A pdb=" N GLN t 48 " --> pdb=" O LYS t 44 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 4.024A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.933A 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: 3.507A pdb=" N LEU v 20 " --> pdb=" O ALA v 16 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 4.024A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET v 50 " --> pdb=" O LYS v 46 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 removed outlier: 4.075A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.835A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 7 removed outlier: 3.815A pdb=" N GLU y 5 " --> pdb=" O MET y 1 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 1 through 7' Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.501A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 63 removed outlier: 4.436A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA y 51 " --> pdb=" O ARG y 47 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA y 63 " --> pdb=" O GLU y 59 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.738A pdb=" N GLY z 45 " --> pdb=" O PRO z 41 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 20 removed outlier: 4.517A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASP B 19 " --> pdb=" O ARG B 15 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA B 20 " --> pdb=" O ARG B 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 25 removed outlier: 5.088A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.316A 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: 4.077A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 50 through 62 removed outlier: 5.172A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'F' and resid 30 through 35 removed outlier: 3.815A pdb=" N LYS F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N GLN F 35 " --> pdb=" O PRO F 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 30 through 35' Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.641A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA G 11 " --> pdb=" O ASP G 7 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.626A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.561A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LYS G 63 " --> pdb=" O ILE G 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 87 removed outlier: 5.104A pdb=" N GLU G 77 " --> pdb=" O ARG G 73 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ALA G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 123 removed outlier: 5.411A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.522A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 5.340A 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: 3.501A pdb=" N MET G 135 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASN G 145 " --> pdb=" O GLU G 141 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.944A pdb=" N THR G 210 " --> pdb=" O ILE G 206 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU G 213 " --> pdb=" O VAL G 209 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 removed outlier: 4.220A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 47 removed outlier: 3.574A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA H 47 " --> pdb=" O THR H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.638A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.708A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 removed outlier: 3.983A pdb=" N ASP H 111 " --> pdb=" O LYS H 107 " (cutoff:3.500A) removed outlier: 5.698A 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: 3.522A pdb=" N GLN H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU H 124 " --> pdb=" O THR H 120 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.674A pdb=" N ALA H 132 " --> pdb=" O MET H 128 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.635A pdb=" N TYR I 64 " --> pdb=" O VAL I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 4.169A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.948A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 removed outlier: 3.677A pdb=" N GLY I 105 " --> pdb=" O VAL I 101 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.713A pdb=" N HIS I 119 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.661A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 3.731A pdb=" N LEU I 190 " --> pdb=" O GLU I 186 " (cutoff:3.500A) removed outlier: 5.756A 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: 5.277A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU I 202 " --> pdb=" O LEU I 198 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.851A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.442A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.650A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.880A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.790A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY J 165 " --> pdb=" O GLU J 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 159 through 165' Processing helix chain 'K' and resid 11 through 16 removed outlier: 4.234A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 33 removed outlier: 3.555A pdb=" N MET K 21 " --> pdb=" O GLN K 17 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA K 27 " --> pdb=" O GLU K 23 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA K 32 " --> pdb=" O ALA K 28 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU K 33 " --> pdb=" O ILE K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 82 removed outlier: 3.643A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG K 79 " --> pdb=" O GLU K 75 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASP K 82 " --> pdb=" O PHE K 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 5.152A pdb=" N VAL L 31 " --> pdb=" O ASN L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 53 removed outlier: 3.749A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 57 through 69 removed outlier: 4.029A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 110 removed outlier: 4.473A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP L 102 " --> pdb=" O LEU L 98 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE L 103 " --> pdb=" O ALA L 99 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 4.069A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.877A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) removed outlier: 3.571A 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: 3.668A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 removed outlier: 3.714A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 43 through 53 removed outlier: 5.282A pdb=" N VAL N 47 " --> pdb=" O ALA N 43 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.821A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 87 removed outlier: 5.117A pdb=" N MET N 87 " --> pdb=" O THR N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 101 removed outlier: 4.943A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 32 removed outlier: 4.356A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 3.554A pdb=" N VAL O 84 " --> pdb=" O THR O 80 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 4.237A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 59 removed outlier: 4.460A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) Proline residue: P 59 - end of helix No H-bonds generated for 'chain 'P' and resid 53 through 59' Processing helix chain 'P' and resid 60 through 73 removed outlier: 3.559A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.199A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 9 Processing helix chain 'R' and resid 13 through 21 removed outlier: 3.533A pdb=" N LEU R 18 " --> pdb=" O ALA R 14 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.593A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 3.527A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.512A pdb=" N SER R 73 " --> pdb=" O ARG R 69 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP R 81 " --> pdb=" O LYS R 77 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.524A pdb=" N ARG R 89 " --> pdb=" O TYR R 85 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N HIS R 90 " --> pdb=" O ARG R 86 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.760A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP S 17 " --> pdb=" O VAL S 13 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N TYR S 19 " --> pdb=" O LEU S 15 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 removed outlier: 3.826A pdb=" N ALA S 28 " --> pdb=" O ALA S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 50 removed outlier: 4.011A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 23 through 43 removed outlier: 4.087A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.577A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER T 60 " --> pdb=" O LEU T 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.651A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.719A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TRP U 60 " --> pdb=" O ARG U 56 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL U 61 " --> pdb=" O ILE U 57 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.756A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.111A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.126A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.591A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 Processing helix chain 'X' and resid 11 through 25 Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.851A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.064A 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 5 through 41 removed outlier: 4.915A pdb=" N ARG Y 9 " --> pdb=" O SER Y 5 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.532A pdb=" N GLN Y 60 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.018A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LYS Y 84 " --> pdb=" O ALA Y 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 3.704A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU Z 23 " --> pdb=" O LYS Z 19 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 32 removed outlier: 5.542A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.621A pdb=" N THR Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.737A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE a 11 " --> pdb=" O ARG a 7 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ARG a 12 " --> pdb=" O MET a 8 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 34 removed outlier: 3.631A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.795A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA a 195 " --> pdb=" O ALA a 191 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.746A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL b 77 " --> pdb=" O ASP b 113 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 137 through 141 removed outlier: 4.411A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 89 through 95 removed outlier: 5.443A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU b 99 " --> pdb=" O TYR b 95 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 11 through 16 removed outlier: 4.273A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL c 26 " --> pdb=" O VAL c 9 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS c 8 " --> pdb=" O SER c 199 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 79 through 83 removed outlier: 6.587A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 179 through 182 Processing sheet with id= 7, first strand: chain 'c' and resid 24 through 29 No H-bonds generated for sheet with id= 7 Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.448A 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 removed outlier: 6.539A pdb=" N MET d 1 " --> pdb=" O THR d 13 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N THR d 13 " --> pdb=" O MET d 1 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N LEU d 3 " --> pdb=" O ALA d 11 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA d 11 " --> pdb=" O LEU d 3 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LEU d 5 " --> pdb=" O GLN d 9 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.808A pdb=" N ILE d 149 " --> pdb=" O VAL d 187 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 64 through 67 removed outlier: 3.915A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP e 152 " --> pdb=" O ASN e 36 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 14 through 18 removed outlier: 3.602A pdb=" N LYS f 26 " --> pdb=" O ASP f 15 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLY f 30 " --> pdb=" O GLY f 27 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 14, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.508A pdb=" N SER f 105 " --> pdb=" O ARG f 94 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'f' and resid 119 through 124 removed outlier: 8.519A pdb=" N GLY f 119 " --> pdb=" O ALA f 135 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE f 82 " --> pdb=" O GLY f 134 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL f 89 " --> pdb=" O GLY f 160 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 16 through 20 removed outlier: 4.566A pdb=" N ASP g 17 " --> pdb=" O LEU g 5 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N VAL g 19 " --> pdb=" O VAL g 3 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VAL g 3 " --> pdb=" O VAL g 19 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'g' and resid 76 through 81 removed outlier: 6.344A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL g 78 " --> pdb=" O ILE g 143 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASN g 145 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL g 142 " --> pdb=" O VAL g 130 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N HIS g 128 " --> pdb=" O VAL g 144 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'h' and resid 23 through 28 removed outlier: 4.705A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU h 87 " --> pdb=" O LEU h 23 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER h 85 " --> pdb=" O ALA h 25 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'i' and resid 56 through 61 removed outlier: 3.787A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N THR i 59 " --> pdb=" O THR i 67 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 14 through 19 Processing sheet with id= 21, first strand: chain 'j' and resid 74 through 77 Processing sheet with id= 22, first strand: chain 'k' and resid 18 through 21 removed outlier: 3.788A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 23 Processing sheet with id= 24, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.083A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.491A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'n' and resid 33 through 36 removed outlier: 6.762A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'o' and resid 49 through 53 removed outlier: 4.103A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ILE o 35 " --> pdb=" O THR o 53 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 39 through 44 removed outlier: 4.984A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 48 through 52 removed outlier: 3.965A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 3 through 6 Processing sheet with id= 31, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.673A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 65 through 74 removed outlier: 4.185A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS r 73 " --> pdb=" O GLN r 87 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N GLN r 87 " --> pdb=" O LYS r 73 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 2 through 8 removed outlier: 4.232A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 't' and resid 12 through 15 removed outlier: 5.564A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.655A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 81 through 86 removed outlier: 6.195A pdb=" N ARG u 81 " --> pdb=" O LYS u 96 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'v' and resid 69 through 73 removed outlier: 5.808A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE v 4 " --> pdb=" O THR v 62 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG v 9 " --> pdb=" O ALA v 39 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N HIS v 88 " --> pdb=" O GLN v 78 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.276A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 62 through 67 Processing sheet with id= 40, first strand: chain 'x' and resid 11 through 18 removed outlier: 4.299A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'x' and resid 34 through 39 Processing sheet with id= 42, first strand: chain 'z' and resid 33 through 38 removed outlier: 4.879A pdb=" N HIS z 33 " --> pdb=" O GLN z 8 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR z 7 " --> pdb=" O LYS z 55 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'B' and resid 27 through 30 No H-bonds generated for sheet with id= 43 Processing sheet with id= 44, first strand: chain 'C' and resid 7 through 12 removed outlier: 6.206A pdb=" N HIS C 18 " --> pdb=" O SER C 12 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'F' and resid 14 through 18 Processing sheet with id= 46, first strand: chain 'G' and resid 14 through 17 removed outlier: 5.636A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'G' and resid 88 through 92 removed outlier: 3.505A pdb=" N ILE G 163 " --> pdb=" O VAL G 69 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU G 160 " --> pdb=" O PRO G 181 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'H' and resid 18 through 21 removed outlier: 6.178A pdb=" N ASN H 18 " --> pdb=" O ILE H 54 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG H 58 " --> pdb=" O THR H 20 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'H' and resid 164 through 168 removed outlier: 3.871A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL H 199 " --> pdb=" O ASN H 184 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.344A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 7.743A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'J' and resid 12 through 15 removed outlier: 6.940A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 82 through 87 removed outlier: 6.993A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 32 through 39 removed outlier: 4.962A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 38 through 42 removed outlier: 3.648A pdb=" N ARG K 38 " --> pdb=" O ASN K 63 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N HIS K 58 " --> pdb=" O VAL K 10 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 43 through 46 Processing sheet with id= 56, first strand: chain 'M' and resid 22 through 28 removed outlier: 6.443A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N MET M 26 " --> pdb=" O LEU M 58 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'M' and resid 73 through 76 removed outlier: 4.510A pdb=" N SER M 73 " --> pdb=" O ALA M 129 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'N' and resid 4 through 10 removed outlier: 3.842A pdb=" N GLY N 7 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL N 18 " --> pdb=" O GLY N 7 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA N 15 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS N 67 " --> pdb=" O ALA N 15 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.848A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL O 74 " --> pdb=" O ILE O 8 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN O 99 " --> pdb=" O ARG O 9 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'P' and resid 41 through 44 removed outlier: 3.765A pdb=" N GLY P 18 " --> pdb=" O ASN P 80 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET P 84 " --> pdb=" O ALA P 20 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Q' and resid 28 through 31 removed outlier: 3.534A pdb=" N LYS Q 29 " --> pdb=" O ILE Q 81 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Q' and resid 36 through 40 Processing sheet with id= 63, first strand: chain 'U' and resid 4 through 11 removed outlier: 3.542A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'V' and resid 38 through 46 removed outlier: 7.128A pdb=" N VAL V 21 " --> pdb=" O VAL V 12 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N GLU V 25 " --> pdb=" O GLN V 8 " (cutoff:3.500A) removed outlier: 9.479A pdb=" N GLN V 8 " --> pdb=" O GLU V 25 " (cutoff:3.500A) removed outlier: 14.386A pdb=" N PHE V 27 " --> pdb=" O THR V 6 " (cutoff:3.500A) removed outlier: 18.569A pdb=" N THR V 6 " --> pdb=" O PHE V 27 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'X' and resid 47 through 51 Processing sheet with id= 66, first strand: chain 'a' and resid 169 through 174 removed outlier: 6.260A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) 1665 hydrogen bonds defined for protein. 4920 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3609 hydrogen bonds 5900 hydrogen bond angles 0 basepair planarities 1451 basepair parallelities 2926 stacking parallelities Total time for adding SS restraints: 266.71 Time building geometry restraints manager: 64.51 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 18899 1.33 - 1.45: 68909 1.45 - 1.57: 65527 1.57 - 1.70: 9606 1.70 - 1.82: 278 Bond restraints: 163219 Sorted by residual: bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.490 -0.039 1.60e-02 3.91e+03 6.03e+00 bond pdb=" CA ILE K 51 " pdb=" CB ILE K 51 " ideal model delta sigma weight residual 1.530 1.557 -0.027 1.11e-02 8.12e+03 5.86e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.489 -0.038 1.60e-02 3.91e+03 5.79e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.488 -0.037 1.60e-02 3.91e+03 5.37e+00 bond pdb=" CA PRO i 21 " pdb=" C PRO i 21 " ideal model delta sigma weight residual 1.517 1.538 -0.021 9.30e-03 1.16e+04 5.24e+00 ... (remaining 163214 not shown) Histogram of bond angle deviations from ideal: 99.34 - 106.28: 28357 106.28 - 113.21: 95478 113.21 - 120.15: 60710 120.15 - 127.08: 47810 127.08 - 134.02: 11847 Bond angle restraints: 244202 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 111.56 102.10 9.46 8.60e-01 1.35e+00 1.21e+02 angle pdb=" N ASN b 259 " pdb=" CA ASN b 259 " pdb=" C ASN b 259 " ideal model delta sigma weight residual 114.62 104.79 9.83 1.14e+00 7.69e-01 7.44e+01 angle pdb=" N SER Z 21 " pdb=" CA SER Z 21 " pdb=" C SER Z 21 " ideal model delta sigma weight residual 112.92 102.63 10.29 1.23e+00 6.61e-01 7.00e+01 angle pdb=" C GLN D 6 " pdb=" N PRO D 7 " pdb=" CA PRO D 7 " ideal model delta sigma weight residual 119.78 128.17 -8.39 1.03e+00 9.43e-01 6.64e+01 angle pdb=" N VAL r 51 " pdb=" CA VAL r 51 " pdb=" C VAL r 51 " ideal model delta sigma weight residual 109.19 102.62 6.57 8.20e-01 1.49e+00 6.42e+01 ... (remaining 244197 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.85: 93802 35.85 - 71.69: 9582 71.69 - 107.54: 1236 107.54 - 143.38: 10 143.38 - 179.23: 17 Dihedral angle restraints: 104647 sinusoidal: 87485 harmonic: 17162 Sorted by residual: dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 22.16 177.84 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 11915 " pdb=" C1' U 11915 " pdb=" N1 U 11915 " pdb=" C2 U 11915 " ideal model delta sinusoidal sigma weight residual 200.00 34.24 165.76 1 1.50e+01 4.44e-03 8.40e+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 43.79 156.21 1 1.50e+01 4.44e-03 8.17e+01 ... (remaining 104644 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.096: 23531 0.096 - 0.191: 7220 0.191 - 0.287: 441 0.287 - 0.382: 40 0.382 - 0.478: 4 Chirality restraints: 31236 Sorted by residual: chirality pdb=" CA LYS P 125 " pdb=" N LYS P 125 " pdb=" C LYS P 125 " pdb=" CB LYS P 125 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.70e+00 chirality pdb=" CA PRO L 15 " pdb=" N PRO L 15 " pdb=" C PRO L 15 " pdb=" CB PRO L 15 " both_signs ideal model delta sigma weight residual False 2.72 2.29 0.43 2.00e-01 2.50e+01 4.60e+00 chirality pdb=" C3' A 31201 " pdb=" C4' A 31201 " pdb=" O3' A 31201 " pdb=" C2' A 31201 " both_signs ideal model delta sigma weight residual False -2.74 -2.33 -0.42 2.00e-01 2.50e+01 4.39e+00 ... (remaining 31233 not shown) Planarity restraints: 13084 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G 3 413 " 0.088 2.00e-02 2.50e+03 3.58e-02 3.85e+01 pdb=" N9 G 3 413 " -0.009 2.00e-02 2.50e+03 pdb=" C8 G 3 413 " -0.040 2.00e-02 2.50e+03 pdb=" N7 G 3 413 " -0.032 2.00e-02 2.50e+03 pdb=" C5 G 3 413 " -0.014 2.00e-02 2.50e+03 pdb=" C6 G 3 413 " 0.017 2.00e-02 2.50e+03 pdb=" O6 G 3 413 " 0.052 2.00e-02 2.50e+03 pdb=" N1 G 3 413 " 0.014 2.00e-02 2.50e+03 pdb=" C2 G 3 413 " -0.008 2.00e-02 2.50e+03 pdb=" N2 G 3 413 " -0.017 2.00e-02 2.50e+03 pdb=" N3 G 3 413 " -0.025 2.00e-02 2.50e+03 pdb=" C4 G 3 413 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11818 " -0.074 2.00e-02 2.50e+03 4.04e-02 3.66e+01 pdb=" N1 U 11818 " 0.005 2.00e-02 2.50e+03 pdb=" C2 U 11818 " 0.015 2.00e-02 2.50e+03 pdb=" O2 U 11818 " 0.025 2.00e-02 2.50e+03 pdb=" N3 U 11818 " 0.015 2.00e-02 2.50e+03 pdb=" C4 U 11818 " 0.013 2.00e-02 2.50e+03 pdb=" O4 U 11818 " -0.072 2.00e-02 2.50e+03 pdb=" C5 U 11818 " 0.037 2.00e-02 2.50e+03 pdb=" C6 U 11818 " 0.036 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12343 " -0.071 2.00e-02 2.50e+03 3.92e-02 3.46e+01 pdb=" N1 U 12343 " 0.004 2.00e-02 2.50e+03 pdb=" C2 U 12343 " 0.015 2.00e-02 2.50e+03 pdb=" O2 U 12343 " 0.024 2.00e-02 2.50e+03 pdb=" N3 U 12343 " 0.017 2.00e-02 2.50e+03 pdb=" C4 U 12343 " 0.014 2.00e-02 2.50e+03 pdb=" O4 U 12343 " -0.071 2.00e-02 2.50e+03 pdb=" C5 U 12343 " 0.036 2.00e-02 2.50e+03 pdb=" C6 U 12343 " 0.034 2.00e-02 2.50e+03 ... (remaining 13081 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 15870 2.75 - 3.46: 190919 3.46 - 4.18: 470970 4.18 - 4.90: 646886 Nonbonded interactions: 1324646 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.311 3.270 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.261 3.040 nonbonded pdb=" O2' C 2 88 " pdb=" O5' U 2 89 " model vdw 2.291 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.323 2.440 nonbonded pdb=" OG1 THR w 39 " pdb=" O2' G 12331 " model vdw 2.326 2.440 ... (remaining 1324641 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: 0.010 Normalize map: mean=0, sd=1: 2.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.140 Extract box with map and model: 10.980 Check model and map are aligned: 1.590 Set scattering table: 1.010 Process input model: 559.980 Find NCS groups from input model: 3.170 Set up NCS constraints: 0.500 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 582.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8014 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 0.039 163219 Z= 0.340 Angle : 0.952 13.054 244202 Z= 0.626 Chirality : 0.080 0.478 31236 Planarity : 0.007 0.073 13084 Dihedral : 21.909 179.227 93571 Min Nonbonded Distance : 1.311 Molprobity Statistics. All-atom Clashscore : 8.08 Ramachandran Plot: Outliers : 1.82 % Allowed : 10.96 % Favored : 87.21 % Rotamer: Outliers : 0.51 % Allowed : 4.85 % Favored : 94.64 % 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: -4.81 (0.08), residues: 5919 helix: -3.52 (0.08), residues: 1760 sheet: -2.87 (0.15), residues: 930 loop : -3.15 (0.09), residues: 3229 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.005 TRP b 247 HIS 0.001 0.000 HIS U 9 PHE 0.025 0.004 PHE X 73 TYR 0.048 0.005 TYR i 7 ARG 0.006 0.001 ARG s 84 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2243 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 2218 time to evaluate : 6.226 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 33 LEU cc_start: 0.8336 (mp) cc_final: 0.8125 (mp) REVERT: b 92 LEU cc_start: 0.8549 (tp) cc_final: 0.8240 (tp) REVERT: b 95 TYR cc_start: 0.8725 (m-80) cc_final: 0.8354 (m-80) REVERT: b 97 ASP cc_start: 0.8157 (p0) cc_final: 0.7759 (p0) REVERT: b 114 GLN cc_start: 0.7523 (tm-30) cc_final: 0.7263 (tm-30) REVERT: b 123 ILE cc_start: 0.8917 (mm) cc_final: 0.8699 (mm) REVERT: b 144 GLU cc_start: 0.6693 (tt0) cc_final: 0.6452 (tt0) REVERT: b 149 LYS cc_start: 0.8997 (tptm) cc_final: 0.8688 (tppp) REVERT: b 176 ARG cc_start: 0.7609 (tpt170) cc_final: 0.7329 (tpt-90) REVERT: c 33 ARG cc_start: 0.8484 (ptp90) cc_final: 0.7047 (mtm-85) REVERT: c 79 LEU cc_start: 0.9195 (mt) cc_final: 0.8968 (mt) REVERT: c 82 PHE cc_start: 0.8727 (m-80) cc_final: 0.8441 (m-80) REVERT: c 90 PHE cc_start: 0.8686 (m-80) cc_final: 0.8214 (m-80) REVERT: c 96 ILE cc_start: 0.8892 (mt) cc_final: 0.8546 (mp) REVERT: c 126 ASN cc_start: 0.8643 (m-40) cc_final: 0.8316 (t0) REVERT: c 167 ASN cc_start: 0.8694 (t0) cc_final: 0.8298 (t0) REVERT: c 169 ARG cc_start: 0.8239 (ttt180) cc_final: 0.7946 (ttt-90) REVERT: c 190 LYS cc_start: 0.8464 (tttt) cc_final: 0.8223 (tttp) REVERT: d 7 ASP cc_start: 0.6930 (p0) cc_final: 0.6704 (p0) REVERT: d 30 GLN cc_start: 0.9153 (tp40) cc_final: 0.8820 (tp40) REVERT: d 106 LYS cc_start: 0.9387 (mtpt) cc_final: 0.8991 (mtpp) REVERT: d 111 GLU cc_start: 0.8896 (tp30) cc_final: 0.8437 (tp30) REVERT: d 137 LYS cc_start: 0.8272 (tttt) cc_final: 0.7733 (mmmt) REVERT: d 168 ASP cc_start: 0.7659 (t70) cc_final: 0.7400 (t0) REVERT: e 95 MET cc_start: 0.7686 (ptm) cc_final: 0.7171 (ptm) REVERT: e 121 PHE cc_start: 0.6270 (m-80) cc_final: 0.5841 (m-80) REVERT: e 153 ILE cc_start: 0.8967 (mp) cc_final: 0.8697 (mp) REVERT: f 37 ASN cc_start: 0.6815 (t0) cc_final: 0.6450 (t0) REVERT: f 57 TYR cc_start: 0.7922 (m-80) cc_final: 0.7599 (m-80) REVERT: f 68 ARG cc_start: 0.8561 (tmt170) cc_final: 0.8314 (tpt90) REVERT: f 76 ILE cc_start: 0.9183 (mt) cc_final: 0.8775 (mt) REVERT: f 93 TYR cc_start: 0.8567 (m-80) cc_final: 0.8151 (m-80) REVERT: f 104 LEU cc_start: 0.8924 (mt) cc_final: 0.8665 (mt) REVERT: f 113 ASP cc_start: 0.8709 (m-30) cc_final: 0.8233 (m-30) REVERT: f 130 ILE cc_start: 0.8898 (mt) cc_final: 0.8431 (mt) REVERT: f 131 VAL cc_start: 0.8438 (t) cc_final: 0.7583 (p) REVERT: g 12 LEU cc_start: 0.7634 (pp) cc_final: 0.7075 (tt) REVERT: g 25 TYR cc_start: 0.8956 (t80) cc_final: 0.8745 (t80) REVERT: g 33 GLN cc_start: 0.7501 (mt0) cc_final: 0.7234 (mt0) REVERT: g 46 PHE cc_start: 0.9340 (m-10) cc_final: 0.8731 (m-80) REVERT: h 86 MET cc_start: 0.6659 (tpt) cc_final: 0.6155 (tpp) REVERT: j 75 TYR cc_start: 0.8719 (m-80) cc_final: 0.8175 (m-80) REVERT: j 90 GLU cc_start: 0.7820 (tm-30) cc_final: 0.7578 (tm-30) REVERT: j 108 MET cc_start: 0.8260 (mtt) cc_final: 0.8014 (mtt) REVERT: k 38 ILE cc_start: 0.9182 (mm) cc_final: 0.8949 (tp) REVERT: k 86 LEU cc_start: 0.8929 (mt) cc_final: 0.8596 (mt) REVERT: k 118 LEU cc_start: 0.9311 (mt) cc_final: 0.9028 (mt) REVERT: l 21 ARG cc_start: 0.8466 (mmt-90) cc_final: 0.8161 (mmt-90) REVERT: l 38 GLN cc_start: 0.8444 (tt0) cc_final: 0.8054 (tt0) REVERT: l 104 GLN cc_start: 0.8494 (mm-40) cc_final: 0.8178 (mm-40) REVERT: l 111 ILE cc_start: 0.8483 (mm) cc_final: 0.8267 (mm) REVERT: l 142 ILE cc_start: 0.8346 (mt) cc_final: 0.7926 (mt) REVERT: m 1 MET cc_start: 0.7553 (mtp) cc_final: 0.6999 (mtp) REVERT: m 6 ARG cc_start: 0.8397 (tmm160) cc_final: 0.7998 (ptt90) REVERT: m 31 PHE cc_start: 0.8291 (m-80) cc_final: 0.8029 (m-10) REVERT: m 47 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8364 (tm-30) REVERT: m 90 GLU cc_start: 0.6531 (mm-30) cc_final: 0.6162 (mm-30) REVERT: m 110 GLU cc_start: 0.8904 (tm-30) cc_final: 0.8649 (tm-30) REVERT: m 111 GLU cc_start: 0.8387 (tp30) cc_final: 0.8174 (tp30) REVERT: m 115 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7712 (tm-30) REVERT: m 129 THR cc_start: 0.8369 (t) cc_final: 0.8122 (t) REVERT: n 9 GLN cc_start: 0.8705 (tt0) cc_final: 0.8360 (tt0) REVERT: n 32 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7607 (mt-10) REVERT: n 53 THR cc_start: 0.9087 (m) cc_final: 0.8784 (p) REVERT: n 58 ASP cc_start: 0.7940 (t70) cc_final: 0.7585 (m-30) REVERT: n 72 ASP cc_start: 0.7920 (t0) cc_final: 0.7507 (t0) REVERT: n 75 ILE cc_start: 0.8995 (mt) cc_final: 0.8745 (mt) REVERT: n 117 ASP cc_start: 0.7438 (m-30) cc_final: 0.7092 (m-30) REVERT: o 43 ASN cc_start: 0.9116 (p0) cc_final: 0.8287 (p0) REVERT: o 55 GLU cc_start: 0.6822 (tt0) cc_final: 0.6599 (tp30) REVERT: o 58 ILE cc_start: 0.6807 (mm) cc_final: 0.6383 (mm) REVERT: o 89 ASP cc_start: 0.8317 (t0) cc_final: 0.8057 (t0) REVERT: o 95 SER cc_start: 0.9114 (t) cc_final: 0.8642 (m) REVERT: o 98 GLN cc_start: 0.8860 (tp-100) cc_final: 0.7930 (tm-30) REVERT: o 99 TYR cc_start: 0.7468 (t80) cc_final: 0.7127 (t80) REVERT: p 2 ASN cc_start: 0.8167 (p0) cc_final: 0.7897 (p0) REVERT: p 24 THR cc_start: 0.8785 (m) cc_final: 0.8030 (p) REVERT: p 28 LYS cc_start: 0.8605 (mttt) cc_final: 0.8375 (mttp) REVERT: p 77 SER cc_start: 0.8990 (t) cc_final: 0.8782 (t) REVERT: p 86 LYS cc_start: 0.8415 (mmtm) cc_final: 0.7984 (mmtm) REVERT: q 49 ARG cc_start: 0.9016 (mpp80) cc_final: 0.8532 (mtt90) REVERT: q 77 LYS cc_start: 0.8789 (mtmt) cc_final: 0.8570 (mmmm) REVERT: q 109 VAL cc_start: 0.9267 (t) cc_final: 0.8530 (t) REVERT: q 113 LYS cc_start: 0.8967 (mtmt) cc_final: 0.8563 (mtmm) REVERT: r 6 GLN cc_start: 0.7765 (pp30) cc_final: 0.7456 (pp30) REVERT: r 71 LYS cc_start: 0.9136 (ttmm) cc_final: 0.8932 (tttt) REVERT: r 85 LYS cc_start: 0.8501 (mttt) cc_final: 0.8290 (mtpt) REVERT: r 95 ASP cc_start: 0.7903 (m-30) cc_final: 0.7568 (m-30) REVERT: s 15 GLN cc_start: 0.7589 (tt0) cc_final: 0.7354 (tt0) REVERT: s 18 ARG cc_start: 0.8663 (mtt180) cc_final: 0.8277 (mtt180) REVERT: s 99 ARG cc_start: 0.8238 (mtt90) cc_final: 0.7980 (mtt90) REVERT: s 109 ASP cc_start: 0.8345 (p0) cc_final: 0.7923 (p0) REVERT: t 11 LEU cc_start: 0.8905 (mp) cc_final: 0.8628 (tt) REVERT: t 43 ILE cc_start: 0.9299 (mt) cc_final: 0.8929 (tp) REVERT: t 44 LYS cc_start: 0.9071 (tttt) cc_final: 0.8527 (tptm) REVERT: t 49 LYS cc_start: 0.9310 (mptt) cc_final: 0.8936 (mtpt) REVERT: t 59 ASN cc_start: 0.8808 (m110) cc_final: 0.8573 (m-40) REVERT: t 68 LYS cc_start: 0.8597 (mmtm) cc_final: 0.7885 (pptt) REVERT: u 57 ILE cc_start: 0.8548 (mt) cc_final: 0.8233 (mm) REVERT: u 78 LYS cc_start: 0.8449 (pttp) cc_final: 0.7992 (mptt) REVERT: v 34 LYS cc_start: 0.9011 (mppt) cc_final: 0.8785 (mmtt) REVERT: v 42 LEU cc_start: 0.8870 (pt) cc_final: 0.8549 (pt) REVERT: v 53 LYS cc_start: 0.8813 (mttt) cc_final: 0.8537 (mtmm) REVERT: v 88 HIS cc_start: 0.8130 (t-90) cc_final: 0.7842 (t-90) REVERT: w 58 LYS cc_start: 0.9133 (mtpt) cc_final: 0.8853 (mtmm) REVERT: w 64 LYS cc_start: 0.8711 (tptm) cc_final: 0.8223 (tptm) REVERT: w 73 ARG cc_start: 0.7826 (ptp-170) cc_final: 0.7153 (mtt180) REVERT: x 21 LEU cc_start: 0.9002 (mt) cc_final: 0.8684 (mt) REVERT: x 43 LYS cc_start: 0.9319 (mttt) cc_final: 0.9049 (mmmm) REVERT: x 53 LYS cc_start: 0.8151 (ttpt) cc_final: 0.7508 (ttmt) REVERT: x 67 LEU cc_start: 0.9232 (mm) cc_final: 0.8590 (mm) REVERT: x 69 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8402 (tp30) REVERT: y 13 GLU cc_start: 0.8564 (mt-10) cc_final: 0.8225 (mt-10) REVERT: y 16 THR cc_start: 0.8715 (m) cc_final: 0.8419 (p) REVERT: y 20 ASN cc_start: 0.8761 (m-40) cc_final: 0.8554 (m-40) REVERT: y 21 LEU cc_start: 0.8707 (tp) cc_final: 0.8476 (tp) REVERT: y 26 PHE cc_start: 0.8594 (t80) cc_final: 0.8299 (t80) REVERT: y 39 GLN cc_start: 0.8766 (mt0) cc_final: 0.8543 (mt0) REVERT: y 41 HIS cc_start: 0.8833 (p-80) cc_final: 0.8291 (p-80) REVERT: y 42 LEU cc_start: 0.8597 (mt) cc_final: 0.8367 (mt) REVERT: z 36 GLU cc_start: 0.8366 (tt0) cc_final: 0.7962 (tt0) REVERT: z 48 ASN cc_start: 0.9107 (t0) cc_final: 0.8819 (t0) REVERT: z 57 GLU cc_start: 0.7672 (pt0) cc_final: 0.7124 (pp20) REVERT: B 16 ARG cc_start: 0.8372 (mtt180) cc_final: 0.8022 (mtt-85) REVERT: B 27 LEU cc_start: 0.8665 (mp) cc_final: 0.8209 (tt) REVERT: B 36 LYS cc_start: 0.9160 (mmtp) cc_final: 0.8952 (mmtm) REVERT: B 40 HIS cc_start: 0.7168 (m90) cc_final: 0.6822 (m170) REVERT: C 38 PHE cc_start: 0.7766 (t80) cc_final: 0.7566 (t80) REVERT: D 35 ARG cc_start: 0.8464 (mtt90) cc_final: 0.7801 (mmm-85) REVERT: D 39 ARG cc_start: 0.7908 (ttm-80) cc_final: 0.7095 (ttm-80) REVERT: E 22 LYS cc_start: 0.8745 (ttmt) cc_final: 0.8438 (ttmt) REVERT: E 39 ARG cc_start: 0.8358 (ttt180) cc_final: 0.8088 (ttt180) REVERT: E 57 VAL cc_start: 0.8929 (t) cc_final: 0.8662 (t) REVERT: E 63 TYR cc_start: 0.7996 (m-80) cc_final: 0.7629 (m-80) REVERT: G 5 MET cc_start: 0.8753 (tpp) cc_final: 0.8112 (tpp) REVERT: G 9 LEU cc_start: 0.9085 (pp) cc_final: 0.8752 (mm) REVERT: G 31 PHE cc_start: 0.8195 (t80) cc_final: 0.7943 (t80) REVERT: G 43 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8731 (mm-30) REVERT: G 56 LEU cc_start: 0.9452 (tt) cc_final: 0.8745 (mt) REVERT: G 66 ILE cc_start: 0.8042 (mm) cc_final: 0.7722 (mm) REVERT: G 88 GLN cc_start: 0.7514 (mm-40) cc_final: 0.7283 (mm110) REVERT: G 90 PHE cc_start: 0.8875 (p90) cc_final: 0.8086 (p90) REVERT: G 103 TRP cc_start: 0.8095 (t-100) cc_final: 0.7830 (t-100) REVERT: G 105 THR cc_start: 0.9169 (p) cc_final: 0.8921 (p) REVERT: G 139 GLU cc_start: 0.8937 (tp30) cc_final: 0.8651 (tp30) REVERT: G 164 ASP cc_start: 0.8212 (t0) cc_final: 0.7568 (t0) REVERT: G 183 PHE cc_start: 0.8059 (m-80) cc_final: 0.7530 (m-80) REVERT: G 190 SER cc_start: 0.7922 (p) cc_final: 0.7062 (t) REVERT: G 197 PHE cc_start: 0.8883 (m-80) cc_final: 0.8643 (m-10) REVERT: G 212 TYR cc_start: 0.7627 (m-80) cc_final: 0.7206 (m-80) REVERT: G 221 ARG cc_start: 0.8995 (mtm-85) cc_final: 0.8314 (tpm170) REVERT: H 15 LYS cc_start: 0.8466 (mtpp) cc_final: 0.8086 (mtpp) REVERT: H 40 GLN cc_start: 0.8975 (tm-30) cc_final: 0.8215 (tm-30) REVERT: H 109 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8282 (tp30) REVERT: H 129 PHE cc_start: 0.8665 (p90) cc_final: 0.8358 (p90) REVERT: H 169 GLU cc_start: 0.8468 (tp30) cc_final: 0.8189 (tm-30) REVERT: H 184 ASN cc_start: 0.8719 (t0) cc_final: 0.8456 (t0) REVERT: H 200 TRP cc_start: 0.9170 (m-90) cc_final: 0.8771 (m-90) REVERT: H 205 GLU cc_start: 0.8070 (tp30) cc_final: 0.7860 (tp30) REVERT: I 46 ARG cc_start: 0.7027 (mmm160) cc_final: 0.6676 (mmt180) REVERT: I 58 GLN cc_start: 0.8360 (mm110) cc_final: 0.7803 (mp10) REVERT: I 73 ASN cc_start: 0.9144 (m-40) cc_final: 0.8903 (m110) REVERT: I 77 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8255 (mt-10) REVERT: I 99 ASN cc_start: 0.9194 (t0) cc_final: 0.8991 (t0) REVERT: I 103 ARG cc_start: 0.8634 (mmt180) cc_final: 0.8135 (tpp80) REVERT: I 205 LYS cc_start: 0.7871 (ptmt) cc_final: 0.7535 (ptmt) REVERT: J 29 ILE cc_start: 0.7674 (tp) cc_final: 0.7347 (mm) REVERT: J 42 ASN cc_start: 0.8672 (t0) cc_final: 0.8338 (t0) REVERT: J 60 GLN cc_start: 0.8707 (tt0) cc_final: 0.8020 (tp-100) REVERT: J 63 MET cc_start: 0.7013 (mmt) cc_final: 0.6769 (mmt) REVERT: J 64 GLU cc_start: 0.8640 (mt-10) cc_final: 0.7978 (mp0) REVERT: J 147 ASN cc_start: 0.7332 (t0) cc_final: 0.7130 (t0) REVERT: K 1 MET cc_start: 0.7693 (mtm) cc_final: 0.7206 (mtt) REVERT: K 13 ASP cc_start: 0.9115 (m-30) cc_final: 0.8640 (m-30) REVERT: K 44 ARG cc_start: 0.8335 (ttp-110) cc_final: 0.7981 (mtm110) REVERT: K 55 HIS cc_start: 0.8379 (m-70) cc_final: 0.7875 (m-70) REVERT: L 29 LEU cc_start: 0.8808 (tt) cc_final: 0.8605 (tt) REVERT: L 30 MET cc_start: 0.8528 (tmm) cc_final: 0.8021 (tmm) REVERT: L 31 VAL cc_start: 0.8988 (m) cc_final: 0.8749 (p) REVERT: L 61 PHE cc_start: 0.9023 (t80) cc_final: 0.8748 (t80) REVERT: L 98 LEU cc_start: 0.8648 (tt) cc_final: 0.7884 (tp) REVERT: L 105 GLU cc_start: 0.8934 (tt0) cc_final: 0.8508 (pt0) REVERT: L 108 ARG cc_start: 0.8346 (mmt90) cc_final: 0.7801 (mmm160) REVERT: L 139 ASP cc_start: 0.9108 (m-30) cc_final: 0.8618 (m-30) REVERT: M 9 MET cc_start: 0.8346 (ttp) cc_final: 0.8075 (ttt) REVERT: M 14 ARG cc_start: 0.8501 (ttm110) cc_final: 0.7912 (ttp-110) REVERT: M 51 GLU cc_start: 0.8391 (tm-30) cc_final: 0.8003 (tm-30) REVERT: M 87 ARG cc_start: 0.8816 (mtt-85) cc_final: 0.8532 (mmt90) REVERT: M 89 ASP cc_start: 0.8298 (p0) cc_final: 0.7581 (p0) REVERT: N 24 ASN cc_start: 0.8634 (t0) cc_final: 0.7827 (p0) REVERT: N 45 MET cc_start: 0.8513 (ppp) cc_final: 0.8288 (ppp) REVERT: N 63 TYR cc_start: 0.7938 (t80) cc_final: 0.7250 (t80) REVERT: N 74 GLN cc_start: 0.8011 (mt0) cc_final: 0.7340 (mp10) REVERT: O 42 LEU cc_start: 0.8489 (tp) cc_final: 0.8109 (tp) REVERT: O 63 ASP cc_start: 0.7849 (p0) cc_final: 0.7446 (p0) REVERT: O 88 MET cc_start: 0.9263 (mmm) cc_final: 0.8928 (mmm) REVERT: P 63 GLN cc_start: 0.8628 (tt0) cc_final: 0.8335 (mt0) REVERT: P 67 GLU cc_start: 0.8769 (mm-30) cc_final: 0.8514 (tm-30) REVERT: P 76 TYR cc_start: 0.8110 (m-80) cc_final: 0.7595 (m-80) REVERT: Q 88 ASP cc_start: 0.7747 (t70) cc_final: 0.7507 (t0) REVERT: Q 113 ARG cc_start: 0.8385 (ptt-90) cc_final: 0.7908 (ptp90) REVERT: R 54 THR cc_start: 0.8584 (p) cc_final: 0.8096 (p) REVERT: R 55 LEU cc_start: 0.9118 (tt) cc_final: 0.8912 (tp) REVERT: R 100 ARG cc_start: 0.8213 (mmm-85) cc_final: 0.7862 (mtp85) REVERT: S 6 LYS cc_start: 0.8595 (mttp) cc_final: 0.8133 (mttm) REVERT: S 19 TYR cc_start: 0.8405 (m-80) cc_final: 0.7791 (m-10) REVERT: S 46 LYS cc_start: 0.9246 (mttt) cc_final: 0.8995 (ptmm) REVERT: S 53 ASP cc_start: 0.7470 (m-30) cc_final: 0.7064 (m-30) REVERT: S 58 ARG cc_start: 0.7581 (mtp85) cc_final: 0.7107 (mtp85) REVERT: T 9 LYS cc_start: 0.9333 (mtpt) cc_final: 0.9081 (mttp) REVERT: T 57 ARG cc_start: 0.8905 (ttt-90) cc_final: 0.8611 (tmm-80) REVERT: U 48 GLU cc_start: 0.5573 (OUTLIER) cc_final: 0.5287 (tm-30) REVERT: U 59 HIS cc_start: 0.9177 (t-90) cc_final: 0.8684 (t-170) REVERT: W 49 LYS cc_start: 0.8592 (ttpp) cc_final: 0.8377 (ttmt) REVERT: W 56 ARG cc_start: 0.8396 (mmm-85) cc_final: 0.8065 (mmm-85) REVERT: X 4 LEU cc_start: 0.6616 (tp) cc_final: 0.6308 (tp) REVERT: X 12 LEU cc_start: 0.8449 (pp) cc_final: 0.7386 (pp) REVERT: X 36 ARG cc_start: 0.7950 (ptt180) cc_final: 0.7657 (ptt180) REVERT: X 43 MET cc_start: 0.8508 (mtp) cc_final: 0.8037 (mtp) REVERT: X 46 LEU cc_start: 0.8893 (mt) cc_final: 0.8653 (tp) REVERT: X 68 HIS cc_start: 0.7471 (m90) cc_final: 0.7031 (m-70) REVERT: Y 9 ARG cc_start: 0.8503 (mmm-85) cc_final: 0.8234 (mtp180) REVERT: Y 19 HIS cc_start: 0.8544 (t-90) cc_final: 0.7884 (t-90) REVERT: Y 20 ASN cc_start: 0.8742 (m110) cc_final: 0.8436 (m110) REVERT: Y 24 ARG cc_start: 0.8382 (mtm180) cc_final: 0.7906 (ptp-170) REVERT: Y 28 ARG cc_start: 0.8970 (mtt180) cc_final: 0.8316 (mtm180) REVERT: Y 47 GLN cc_start: 0.8858 (tp-100) cc_final: 0.8399 (tp-100) REVERT: Y 51 ASN cc_start: 0.9506 (m-40) cc_final: 0.9178 (m-40) REVERT: Y 69 ASN cc_start: 0.8170 (m110) cc_final: 0.7771 (m110) REVERT: Z 35 GLU cc_start: 0.4850 (tm-30) cc_final: 0.4194 (tm-30) REVERT: Z 43 GLU cc_start: 0.8848 (tp30) cc_final: 0.8635 (tp30) REVERT: a 54 LYS cc_start: 0.8419 (mmmm) cc_final: 0.8081 (tppt) REVERT: a 218 MET cc_start: 0.6217 (mtp) cc_final: 0.5311 (mmm) outliers start: 25 outliers final: 6 residues processed: 2231 average time/residue: 1.4119 time to fit residues: 5235.5046 Evaluate side-chains 1745 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1738 time to evaluate : 6.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain U residue 48 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 892 optimal weight: 10.0000 chunk 801 optimal weight: 10.0000 chunk 444 optimal weight: 8.9990 chunk 273 optimal weight: 0.5980 chunk 540 optimal weight: 40.0000 chunk 428 optimal weight: 6.9990 chunk 828 optimal weight: 10.0000 chunk 320 optimal weight: 20.0000 chunk 503 optimal weight: 9.9990 chunk 616 optimal weight: 10.0000 chunk 959 optimal weight: 10.0000 overall best weight: 7.3190 ------------------------------------------------------------------------------- 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 44 ASN b 89 ASN b 127 ASN ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 238 ASN c 49 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 GLN d 94 GLN ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 4 HIS e 26 GLN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 GLN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 66 ASN h 4 ASN i 11 GLN i 33 ASN ** i 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 99 ASN ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN o 116 GLN p 14 GLN p 114 ASN q 43 GLN r 18 GLN r 66 HIS ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS s 57 ASN ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 53 GLN u 68 ASN u 73 ASN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 5 GLN x 15 ASN x 22 ASN y 25 GLN y 31 GLN ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 44 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS H 139 ASN I 88 ASN I 139 ASN J 69 ASN J 77 ASN J 81 GLN K 52 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 GLN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 80 HIS O 64 GLN ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN W 53 GLN ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 67 HIS Y 69 ASN a 24 ASN a 160 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.2772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.157 163219 Z= 0.391 Angle : 0.809 14.994 244202 Z= 0.413 Chirality : 0.044 0.404 31236 Planarity : 0.006 0.097 13084 Dihedral : 22.872 178.652 81778 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 20.88 Ramachandran Plot: Outliers : 0.37 % Allowed : 9.14 % Favored : 90.49 % Rotamer: Outliers : 5.58 % Allowed : 16.77 % Favored : 77.65 % 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: -3.38 (0.10), residues: 5919 helix: -1.49 (0.11), residues: 1823 sheet: -2.35 (0.15), residues: 993 loop : -2.71 (0.10), residues: 3103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP S 41 HIS 0.012 0.002 HIS R 13 PHE 0.030 0.003 PHE D 18 TYR 0.035 0.003 TYR L 43 ARG 0.029 0.001 ARG b 188 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2123 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1849 time to evaluate : 6.251 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: b 22 GLU cc_start: 0.8431 (mp0) cc_final: 0.8172 (pm20) REVERT: b 51 ARG cc_start: 0.8694 (mtp-110) cc_final: 0.8342 (mtp-110) REVERT: b 82 TYR cc_start: 0.8179 (t80) cc_final: 0.7771 (t80) REVERT: b 95 TYR cc_start: 0.8822 (m-80) cc_final: 0.8495 (m-80) REVERT: b 114 GLN cc_start: 0.7643 (tm-30) cc_final: 0.7317 (tm-30) REVERT: b 144 GLU cc_start: 0.7028 (tt0) cc_final: 0.6821 (mt-10) REVERT: b 145 MET cc_start: 0.7878 (mmm) cc_final: 0.7587 (mmm) REVERT: b 160 TYR cc_start: 0.8955 (p90) cc_final: 0.8666 (p90) REVERT: b 176 ARG cc_start: 0.7904 (tpt170) cc_final: 0.7435 (tpt-90) REVERT: c 55 LYS cc_start: 0.8158 (mtpt) cc_final: 0.7850 (ttmm) REVERT: c 90 PHE cc_start: 0.8851 (m-80) cc_final: 0.8222 (m-80) REVERT: c 154 LYS cc_start: 0.8551 (pttt) cc_final: 0.8309 (pttt) REVERT: c 167 ASN cc_start: 0.8818 (t0) cc_final: 0.8495 (t0) REVERT: d 30 GLN cc_start: 0.9136 (tp40) cc_final: 0.8601 (tm-30) REVERT: d 106 LYS cc_start: 0.9298 (mtpt) cc_final: 0.8980 (mtpp) REVERT: d 143 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.9006 (mm) REVERT: d 168 ASP cc_start: 0.7940 (t70) cc_final: 0.7674 (t70) REVERT: d 188 MET cc_start: 0.8758 (ttm) cc_final: 0.8502 (tpp) REVERT: e 95 MET cc_start: 0.7536 (ptm) cc_final: 0.7041 (ptm) REVERT: e 100 GLU cc_start: 0.9383 (tt0) cc_final: 0.9035 (tm-30) REVERT: e 121 PHE cc_start: 0.6353 (m-80) cc_final: 0.5942 (m-80) REVERT: f 38 ASP cc_start: 0.9082 (t0) cc_final: 0.8768 (t0) REVERT: f 57 TYR cc_start: 0.8310 (m-80) cc_final: 0.7774 (m-10) REVERT: f 76 ILE cc_start: 0.9175 (mt) cc_final: 0.8124 (mt) REVERT: f 116 LEU cc_start: 0.9268 (mt) cc_final: 0.8873 (pp) REVERT: f 130 ILE cc_start: 0.8897 (mt) cc_final: 0.8396 (mt) REVERT: f 131 VAL cc_start: 0.8724 (t) cc_final: 0.8264 (p) REVERT: f 132 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.7815 (tp) REVERT: f 142 GLN cc_start: 0.8779 (tp40) cc_final: 0.8537 (tp40) REVERT: f 146 ASP cc_start: 0.8509 (m-30) cc_final: 0.7941 (m-30) REVERT: f 172 GLU cc_start: 0.6649 (tm-30) cc_final: 0.6086 (tm-30) REVERT: g 33 GLN cc_start: 0.7536 (mt0) cc_final: 0.7127 (mt0) REVERT: j 75 TYR cc_start: 0.9053 (m-80) cc_final: 0.8444 (m-80) REVERT: k 77 ILE cc_start: 0.8893 (OUTLIER) cc_final: 0.8608 (mp) REVERT: l 38 GLN cc_start: 0.8572 (tt0) cc_final: 0.8345 (tt0) REVERT: l 104 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8215 (mm-40) REVERT: l 142 ILE cc_start: 0.8050 (mt) cc_final: 0.7790 (mt) REVERT: l 143 GLU cc_start: 0.7153 (mp0) cc_final: 0.6703 (mp0) REVERT: m 31 PHE cc_start: 0.8287 (m-80) cc_final: 0.8059 (m-80) REVERT: m 47 GLU cc_start: 0.8670 (tm-30) cc_final: 0.7825 (tm-30) REVERT: m 90 GLU cc_start: 0.6746 (mm-30) cc_final: 0.6296 (mm-30) REVERT: m 110 GLU cc_start: 0.8936 (tm-30) cc_final: 0.8577 (tm-30) REVERT: m 112 LEU cc_start: 0.8690 (tt) cc_final: 0.8432 (tt) REVERT: n 2 ARG cc_start: 0.8192 (tpt-90) cc_final: 0.7942 (tpt-90) REVERT: n 35 LYS cc_start: 0.8116 (tttm) cc_final: 0.7586 (tttp) REVERT: n 42 LYS cc_start: 0.9252 (mttm) cc_final: 0.9051 (mttp) REVERT: n 58 ASP cc_start: 0.7958 (t70) cc_final: 0.7665 (m-30) REVERT: n 72 ASP cc_start: 0.8262 (t0) cc_final: 0.7716 (t0) REVERT: o 7 ARG cc_start: 0.8368 (ttp80) cc_final: 0.8053 (ttm170) REVERT: o 15 ARG cc_start: 0.8894 (ttm-80) cc_final: 0.8576 (ttm-80) REVERT: o 25 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8155 (ptm-80) REVERT: o 89 ASP cc_start: 0.8362 (t0) cc_final: 0.8150 (t0) REVERT: o 97 PHE cc_start: 0.8422 (m-80) cc_final: 0.7792 (m-10) REVERT: o 98 GLN cc_start: 0.8867 (tp-100) cc_final: 0.8506 (mm-40) REVERT: o 112 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8756 (tm-30) REVERT: p 2 ASN cc_start: 0.8239 (p0) cc_final: 0.8019 (p0) REVERT: p 10 GLU cc_start: 0.8528 (tp30) cc_final: 0.8309 (tp30) REVERT: p 28 LYS cc_start: 0.8633 (mttt) cc_final: 0.8324 (mttp) REVERT: p 71 ARG cc_start: 0.8644 (ttt180) cc_final: 0.8379 (ttt-90) REVERT: p 111 GLU cc_start: 0.7239 (mm-30) cc_final: 0.7028 (mm-30) REVERT: q 75 TYR cc_start: 0.8866 (t80) cc_final: 0.8545 (t80) REVERT: r 1 MET cc_start: 0.7988 (tpp) cc_final: 0.7746 (tpp) REVERT: r 13 ARG cc_start: 0.8299 (tmm-80) cc_final: 0.7449 (ttp80) REVERT: r 24 LYS cc_start: 0.8183 (ttpt) cc_final: 0.7953 (ttpt) REVERT: r 62 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8220 (mp0) REVERT: r 66 HIS cc_start: 0.6953 (OUTLIER) cc_final: 0.6387 (m90) REVERT: r 71 LYS cc_start: 0.9291 (ttmm) cc_final: 0.9075 (ttmt) REVERT: r 101 ILE cc_start: 0.8981 (mm) cc_final: 0.8750 (pt) REVERT: s 109 ASP cc_start: 0.8309 (p0) cc_final: 0.7915 (p0) REVERT: t 11 LEU cc_start: 0.8770 (mp) cc_final: 0.8449 (tt) REVERT: t 59 ASN cc_start: 0.9019 (m110) cc_final: 0.8643 (m-40) REVERT: t 69 ARG cc_start: 0.9046 (tpp80) cc_final: 0.8455 (tpp80) REVERT: u 25 LYS cc_start: 0.8602 (mmmt) cc_final: 0.8391 (mmtm) REVERT: u 78 LYS cc_start: 0.8477 (pttp) cc_final: 0.7939 (mptt) REVERT: v 7 GLU cc_start: 0.6539 (mp0) cc_final: 0.6317 (mp0) REVERT: v 76 ASP cc_start: 0.9213 (t0) cc_final: 0.8979 (t0) REVERT: v 82 TYR cc_start: 0.9072 (p90) cc_final: 0.8870 (p90) REVERT: w 58 LYS cc_start: 0.9114 (mtpt) cc_final: 0.8905 (mtmm) REVERT: w 64 LYS cc_start: 0.8656 (tptm) cc_final: 0.8143 (tptm) REVERT: x 21 LEU cc_start: 0.8960 (mt) cc_final: 0.8718 (mt) REVERT: x 43 LYS cc_start: 0.9354 (mttt) cc_final: 0.9065 (mmmm) REVERT: x 53 LYS cc_start: 0.8206 (ttpt) cc_final: 0.7444 (ttmt) REVERT: y 6 LEU cc_start: 0.7614 (OUTLIER) cc_final: 0.7374 (tt) REVERT: y 20 ASN cc_start: 0.8562 (m-40) cc_final: 0.8322 (m110) REVERT: y 25 GLN cc_start: 0.9029 (tp-100) cc_final: 0.8755 (tp40) REVERT: y 26 PHE cc_start: 0.8565 (t80) cc_final: 0.8192 (t80) REVERT: y 29 ARG cc_start: 0.8787 (ttm170) cc_final: 0.8154 (ttp-170) REVERT: y 39 GLN cc_start: 0.8838 (mt0) cc_final: 0.8224 (mt0) REVERT: B 40 HIS cc_start: 0.7621 (m90) cc_final: 0.6873 (m170) REVERT: C 24 LYS cc_start: 0.8794 (ttpp) cc_final: 0.8556 (tttt) REVERT: D 35 ARG cc_start: 0.8528 (mtt90) cc_final: 0.8279 (mtt90) REVERT: E 25 HIS cc_start: 0.8225 (OUTLIER) cc_final: 0.7243 (m170) REVERT: E 39 ARG cc_start: 0.8536 (ttt180) cc_final: 0.8293 (ttt180) REVERT: G 5 MET cc_start: 0.8550 (tpp) cc_final: 0.8236 (tpt) REVERT: G 31 PHE cc_start: 0.8414 (t80) cc_final: 0.8197 (t80) REVERT: G 80 LYS cc_start: 0.8605 (tmtt) cc_final: 0.8387 (tptp) REVERT: G 88 GLN cc_start: 0.7617 (mm-40) cc_final: 0.7390 (mm110) REVERT: G 90 PHE cc_start: 0.8881 (p90) cc_final: 0.8606 (p90) REVERT: G 112 ARG cc_start: 0.8760 (ttp-170) cc_final: 0.8300 (mtt-85) REVERT: G 139 GLU cc_start: 0.8941 (tp30) cc_final: 0.8614 (tp30) REVERT: G 164 ASP cc_start: 0.7999 (t0) cc_final: 0.7380 (t0) REVERT: G 174 GLU cc_start: 0.8421 (mt-10) cc_final: 0.7703 (mt-10) REVERT: G 178 LEU cc_start: 0.8745 (mm) cc_final: 0.8536 (mm) REVERT: G 197 PHE cc_start: 0.8957 (m-80) cc_final: 0.8711 (m-10) REVERT: G 212 TYR cc_start: 0.7739 (m-80) cc_final: 0.7237 (m-80) REVERT: H 15 LYS cc_start: 0.8596 (mtpp) cc_final: 0.8255 (mtpp) REVERT: H 21 TRP cc_start: 0.7653 (p-90) cc_final: 0.7373 (p-90) REVERT: H 39 ARG cc_start: 0.8954 (ttm-80) cc_final: 0.8547 (mmt90) REVERT: H 85 LYS cc_start: 0.8946 (ttpp) cc_final: 0.8733 (ptmm) REVERT: H 86 LEU cc_start: 0.9370 (mm) cc_final: 0.9167 (mm) REVERT: H 113 LYS cc_start: 0.8507 (tptt) cc_final: 0.7955 (tppt) REVERT: H 114 LEU cc_start: 0.9086 (mm) cc_final: 0.8827 (mm) REVERT: H 117 ASP cc_start: 0.9042 (m-30) cc_final: 0.8736 (m-30) REVERT: H 129 PHE cc_start: 0.8794 (p90) cc_final: 0.8439 (p90) REVERT: H 131 ARG cc_start: 0.7423 (mtt180) cc_final: 0.7030 (ttp80) REVERT: H 141 MET cc_start: 0.8755 (mmm) cc_final: 0.8520 (mmm) REVERT: H 169 GLU cc_start: 0.8515 (tp30) cc_final: 0.8089 (tm-30) REVERT: H 184 ASN cc_start: 0.8814 (t0) cc_final: 0.8473 (t0) REVERT: H 200 TRP cc_start: 0.9211 (m-90) cc_final: 0.8936 (m-90) REVERT: I 46 ARG cc_start: 0.7348 (mmm160) cc_final: 0.6551 (mmm160) REVERT: I 69 ARG cc_start: 0.8576 (tpp80) cc_final: 0.8292 (tpp80) REVERT: I 73 ASN cc_start: 0.9292 (m-40) cc_final: 0.8719 (m110) REVERT: I 103 ARG cc_start: 0.8531 (mmt180) cc_final: 0.8145 (tpp80) REVERT: J 29 ILE cc_start: 0.7814 (tp) cc_final: 0.7529 (mm) REVERT: J 30 PHE cc_start: 0.8207 (m-10) cc_final: 0.7722 (m-10) REVERT: J 64 GLU cc_start: 0.8605 (mt-10) cc_final: 0.8223 (mt-10) REVERT: J 70 MET cc_start: 0.7819 (ttm) cc_final: 0.7429 (ttm) REVERT: J 81 GLN cc_start: 0.7811 (mm110) cc_final: 0.7518 (mp10) REVERT: J 96 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8190 (mt0) REVERT: J 137 ARG cc_start: 0.8801 (mtp85) cc_final: 0.8411 (mtt180) REVERT: K 1 MET cc_start: 0.7358 (mtm) cc_final: 0.6728 (mtm) REVERT: K 13 ASP cc_start: 0.9119 (m-30) cc_final: 0.8865 (m-30) REVERT: K 14 GLN cc_start: 0.8585 (mm-40) cc_final: 0.8349 (tm-30) REVERT: K 44 ARG cc_start: 0.8490 (ttp-110) cc_final: 0.8131 (ptm160) REVERT: K 89 VAL cc_start: 0.7646 (OUTLIER) cc_final: 0.7373 (t) REVERT: K 90 MET cc_start: 0.6978 (tpp) cc_final: 0.6764 (tpp) REVERT: L 29 LEU cc_start: 0.8703 (tt) cc_final: 0.8303 (tt) REVERT: L 30 MET cc_start: 0.8387 (tmm) cc_final: 0.7734 (tmm) REVERT: L 31 VAL cc_start: 0.8890 (m) cc_final: 0.8658 (p) REVERT: L 108 ARG cc_start: 0.8665 (mmt90) cc_final: 0.7799 (mmm-85) REVERT: M 51 GLU cc_start: 0.8321 (tm-30) cc_final: 0.8054 (tm-30) REVERT: M 76 ARG cc_start: 0.7641 (tpt170) cc_final: 0.7112 (tpt-90) REVERT: M 90 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8098 (mm-30) REVERT: N 4 GLN cc_start: 0.8334 (tt0) cc_final: 0.7784 (mt0) REVERT: N 14 SER cc_start: 0.8010 (t) cc_final: 0.7745 (t) REVERT: N 21 LYS cc_start: 0.8675 (ttmm) cc_final: 0.8371 (ttmm) REVERT: N 45 MET cc_start: 0.8498 (ppp) cc_final: 0.8142 (ppp) REVERT: N 48 ARG cc_start: 0.8451 (mtm180) cc_final: 0.8104 (ptt-90) REVERT: N 55 ASP cc_start: 0.6430 (p0) cc_final: 0.6221 (p0) REVERT: N 74 GLN cc_start: 0.7882 (mt0) cc_final: 0.7196 (mp10) REVERT: N 79 ARG cc_start: 0.9235 (ttp-170) cc_final: 0.9000 (ttt-90) REVERT: O 7 ARG cc_start: 0.7153 (tpp80) cc_final: 0.6755 (tpp80) REVERT: O 18 ILE cc_start: 0.9417 (pt) cc_final: 0.9200 (mt) REVERT: O 42 LEU cc_start: 0.8447 (tp) cc_final: 0.7994 (tp) REVERT: O 88 MET cc_start: 0.9235 (mmm) cc_final: 0.8924 (mmm) REVERT: P 76 TYR cc_start: 0.7998 (m-80) cc_final: 0.7673 (m-80) REVERT: Q 2 THR cc_start: 0.8391 (m) cc_final: 0.7755 (p) REVERT: Q 13 ARG cc_start: 0.7949 (ttp80) cc_final: 0.7724 (ttp80) REVERT: Q 111 GLN cc_start: 0.8063 (mt0) cc_final: 0.7646 (mp10) REVERT: R 43 LYS cc_start: 0.8221 (mptt) cc_final: 0.7811 (mppt) REVERT: R 46 GLU cc_start: 0.6298 (mm-30) cc_final: 0.5895 (mp0) REVERT: R 70 ARG cc_start: 0.8801 (ptp90) cc_final: 0.8008 (ptm160) REVERT: R 100 ARG cc_start: 0.8100 (mmm-85) cc_final: 0.7879 (mtp85) REVERT: S 46 LYS cc_start: 0.9299 (mttt) cc_final: 0.9036 (ptpp) REVERT: T 9 LYS cc_start: 0.9206 (mtpt) cc_final: 0.9006 (mttp) REVERT: T 57 ARG cc_start: 0.8961 (ttt-90) cc_final: 0.8715 (tmm-80) REVERT: U 13 LYS cc_start: 0.7574 (mmtt) cc_final: 0.7318 (mmtt) REVERT: U 31 ARG cc_start: 0.8091 (ttp-110) cc_final: 0.7889 (ttp-110) REVERT: U 39 PHE cc_start: 0.8605 (t80) cc_final: 0.8400 (t80) REVERT: U 59 HIS cc_start: 0.9248 (t-90) cc_final: 0.8745 (t-170) REVERT: V 17 GLU cc_start: 0.8103 (tt0) cc_final: 0.7631 (tt0) REVERT: V 78 VAL cc_start: 0.7075 (m) cc_final: 0.6810 (p) REVERT: W 30 ASN cc_start: 0.9238 (t0) cc_final: 0.8905 (t0) REVERT: W 31 TYR cc_start: 0.9069 (m-10) cc_final: 0.8771 (m-10) REVERT: W 50 TYR cc_start: 0.8462 (m-80) cc_final: 0.8248 (m-80) REVERT: W 53 GLN cc_start: 0.8802 (mt0) cc_final: 0.8042 (mt0) REVERT: W 60 ARG cc_start: 0.8666 (mtt180) cc_final: 0.7638 (mtt-85) REVERT: X 12 LEU cc_start: 0.8202 (pp) cc_final: 0.7783 (pp) REVERT: X 39 ILE cc_start: 0.9151 (mm) cc_final: 0.8884 (mm) REVERT: X 40 PHE cc_start: 0.8823 (t80) cc_final: 0.8578 (t80) REVERT: X 43 MET cc_start: 0.8563 (mtp) cc_final: 0.8259 (mtp) REVERT: X 46 LEU cc_start: 0.8953 (mt) cc_final: 0.8659 (tp) REVERT: Y 9 ARG cc_start: 0.8673 (mmm-85) cc_final: 0.8298 (mtp180) REVERT: Y 19 HIS cc_start: 0.8283 (t-90) cc_final: 0.8041 (t-90) REVERT: Y 24 ARG cc_start: 0.8154 (mtm180) cc_final: 0.7619 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8760 (tp-100) cc_final: 0.8299 (tp-100) REVERT: Y 51 ASN cc_start: 0.9136 (m-40) cc_final: 0.8571 (m-40) REVERT: Y 69 ASN cc_start: 0.8271 (m-40) cc_final: 0.8040 (m110) REVERT: Y 83 ASN cc_start: 0.8924 (m110) cc_final: 0.8114 (p0) REVERT: Z 7 GLU cc_start: 0.5514 (mm-30) cc_final: 0.5003 (mt-10) REVERT: Z 17 ARG cc_start: 0.8206 (ttt90) cc_final: 0.7854 (ttt90) REVERT: Z 43 GLU cc_start: 0.8737 (tp30) cc_final: 0.8524 (tp30) REVERT: a 54 LYS cc_start: 0.8446 (mmmm) cc_final: 0.8099 (tppt) REVERT: a 211 LYS cc_start: 0.6135 (tttm) cc_final: 0.5296 (ttpp) REVERT: a 218 MET cc_start: 0.6016 (mtp) cc_final: 0.4768 (mmm) outliers start: 274 outliers final: 185 residues processed: 1964 average time/residue: 1.4057 time to fit residues: 4670.2070 Evaluate side-chains 1845 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1651 time to evaluate : 6.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 14 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 52 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 184 ARG Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 25 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 18 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 20 ARG Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain I residue 130 ASN Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 533 optimal weight: 7.9990 chunk 297 optimal weight: 7.9990 chunk 798 optimal weight: 10.0000 chunk 653 optimal weight: 10.0000 chunk 264 optimal weight: 3.9990 chunk 961 optimal weight: 10.0000 chunk 1038 optimal weight: 10.0000 chunk 856 optimal weight: 10.0000 chunk 953 optimal weight: 10.0000 chunk 327 optimal weight: 0.9990 chunk 771 optimal weight: 10.0000 overall best weight: 6.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 20 ASN c 36 GLN c 164 GLN c 185 ASN d 41 GLN d 97 ASN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN g 33 GLN g 43 ASN ** i 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN j 128 ASN k 82 ASN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN n 3 HIS ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN p 65 ASN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN x 15 ASN x 22 ASN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 76 ASN K 52 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 74 GLN ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 ASN U 18 GLN X 56 HIS ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.3521 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.109 163219 Z= 0.318 Angle : 0.692 15.047 244202 Z= 0.356 Chirality : 0.039 0.318 31236 Planarity : 0.005 0.065 13084 Dihedral : 23.104 178.455 81773 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 18.57 Ramachandran Plot: Outliers : 0.25 % Allowed : 9.70 % Favored : 90.05 % Rotamer: Outliers : 6.95 % Allowed : 20.31 % Favored : 72.74 % 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: -2.87 (0.10), residues: 5919 helix: -0.90 (0.12), residues: 1822 sheet: -2.00 (0.16), residues: 982 loop : -2.54 (0.10), residues: 3115 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP b 212 HIS 0.040 0.002 HIS r 66 PHE 0.038 0.002 PHE g 46 TYR 0.031 0.002 TYR N 6 ARG 0.009 0.001 ARG f 94 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2104 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1763 time to evaluate : 6.156 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 51 ARG cc_start: 0.8765 (mtp-110) cc_final: 0.8494 (mtp-110) REVERT: b 95 TYR cc_start: 0.8724 (m-80) cc_final: 0.8453 (m-80) REVERT: b 114 GLN cc_start: 0.7510 (tm-30) cc_final: 0.7201 (tm-30) REVERT: b 145 MET cc_start: 0.8220 (mmm) cc_final: 0.7939 (mmm) REVERT: b 149 LYS cc_start: 0.9095 (tptm) cc_final: 0.8768 (tppp) REVERT: b 160 TYR cc_start: 0.8970 (p90) cc_final: 0.8742 (p90) REVERT: b 172 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8808 (p) REVERT: b 251 THR cc_start: 0.9127 (OUTLIER) cc_final: 0.8856 (p) REVERT: c 79 LEU cc_start: 0.9278 (mt) cc_final: 0.9048 (mp) REVERT: c 90 PHE cc_start: 0.8933 (m-80) cc_final: 0.8669 (m-80) REVERT: c 167 ASN cc_start: 0.8870 (t0) cc_final: 0.8497 (t0) REVERT: d 30 GLN cc_start: 0.9272 (tp40) cc_final: 0.8911 (tm-30) REVERT: d 106 LYS cc_start: 0.9267 (mtpt) cc_final: 0.8988 (mtpp) REVERT: d 143 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8984 (mm) REVERT: d 168 ASP cc_start: 0.7964 (t70) cc_final: 0.7701 (t70) REVERT: e 95 MET cc_start: 0.7525 (ptm) cc_final: 0.7068 (ptm) REVERT: e 126 ASN cc_start: 0.7128 (OUTLIER) cc_final: 0.6840 (m110) REVERT: e 146 ASP cc_start: 0.8495 (p0) cc_final: 0.8231 (p0) REVERT: f 37 ASN cc_start: 0.7262 (t0) cc_final: 0.6733 (t0) REVERT: f 38 ASP cc_start: 0.8934 (t0) cc_final: 0.8520 (t0) REVERT: f 54 ARG cc_start: 0.7568 (mtp85) cc_final: 0.6706 (mtp85) REVERT: f 57 TYR cc_start: 0.8404 (m-80) cc_final: 0.7839 (m-80) REVERT: f 68 ARG cc_start: 0.8597 (tmt170) cc_final: 0.8328 (tpt90) REVERT: f 116 LEU cc_start: 0.9052 (mt) cc_final: 0.8559 (pp) REVERT: f 129 GLU cc_start: 0.8076 (tp30) cc_final: 0.7751 (tp30) REVERT: f 130 ILE cc_start: 0.8847 (mt) cc_final: 0.8544 (mp) REVERT: f 131 VAL cc_start: 0.8846 (t) cc_final: 0.8288 (t) REVERT: f 136 ASP cc_start: 0.7614 (t0) cc_final: 0.6848 (m-30) REVERT: f 146 ASP cc_start: 0.8451 (m-30) cc_final: 0.8003 (m-30) REVERT: f 172 GLU cc_start: 0.7038 (tm-30) cc_final: 0.6540 (tm-30) REVERT: f 175 LYS cc_start: 0.6871 (mttm) cc_final: 0.5865 (tptp) REVERT: g 17 ASP cc_start: 0.8808 (m-30) cc_final: 0.8477 (m-30) REVERT: g 33 GLN cc_start: 0.7572 (mt0) cc_final: 0.7242 (mt0) REVERT: h 1 MET cc_start: 0.4539 (mtt) cc_final: 0.3766 (mmt) REVERT: h 86 MET cc_start: 0.6466 (tpt) cc_final: 0.6132 (tpp) REVERT: i 11 GLN cc_start: 0.3537 (OUTLIER) cc_final: 0.3133 (mp10) REVERT: j 28 LEU cc_start: 0.9389 (tp) cc_final: 0.9151 (tp) REVERT: j 75 TYR cc_start: 0.9071 (m-80) cc_final: 0.8593 (m-80) REVERT: j 95 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7935 (ttm170) REVERT: k 70 ARG cc_start: 0.8283 (mtp85) cc_final: 0.7973 (ttm110) REVERT: k 77 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8611 (mp) REVERT: k 102 PRO cc_start: 0.8978 (Cg_endo) cc_final: 0.8739 (Cg_exo) REVERT: k 113 MET cc_start: 0.7310 (mmp) cc_final: 0.6379 (ptt) REVERT: l 38 GLN cc_start: 0.8572 (tt0) cc_final: 0.8371 (tt0) REVERT: l 82 LEU cc_start: 0.9348 (OUTLIER) cc_final: 0.9136 (mm) REVERT: l 104 GLN cc_start: 0.8441 (mm-40) cc_final: 0.8024 (mm-40) REVERT: l 143 GLU cc_start: 0.7232 (mp0) cc_final: 0.6761 (mp0) REVERT: m 47 GLU cc_start: 0.8629 (tm-30) cc_final: 0.7682 (tm-30) REVERT: m 90 GLU cc_start: 0.6617 (mm-30) cc_final: 0.6337 (mm-30) REVERT: m 110 GLU cc_start: 0.8881 (tm-30) cc_final: 0.8637 (tm-30) REVERT: m 112 LEU cc_start: 0.8622 (tt) cc_final: 0.8406 (tt) REVERT: m 115 GLU cc_start: 0.8192 (tt0) cc_final: 0.7755 (tm-30) REVERT: m 135 VAL cc_start: 0.6107 (OUTLIER) cc_final: 0.5763 (p) REVERT: n 24 MET cc_start: 0.8054 (mpp) cc_final: 0.7833 (mpp) REVERT: n 42 LYS cc_start: 0.9238 (mttm) cc_final: 0.9005 (mttp) REVERT: n 58 ASP cc_start: 0.8023 (t70) cc_final: 0.7820 (m-30) REVERT: n 114 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6695 (tm-30) REVERT: n 117 ASP cc_start: 0.7404 (OUTLIER) cc_final: 0.7104 (m-30) REVERT: o 25 ARG cc_start: 0.8633 (ttp80) cc_final: 0.8241 (ptm-80) REVERT: o 89 ASP cc_start: 0.8260 (t0) cc_final: 0.7988 (t0) REVERT: o 98 GLN cc_start: 0.8852 (tp-100) cc_final: 0.8578 (mm-40) REVERT: o 112 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8749 (tm-30) REVERT: p 5 LYS cc_start: 0.8779 (tppt) cc_final: 0.8158 (tptm) REVERT: p 28 LYS cc_start: 0.8590 (mttt) cc_final: 0.8337 (mttp) REVERT: p 111 GLU cc_start: 0.7315 (mm-30) cc_final: 0.7080 (mm-30) REVERT: q 49 ARG cc_start: 0.9150 (mpp80) cc_final: 0.8921 (mpp80) REVERT: r 1 MET cc_start: 0.7998 (tpp) cc_final: 0.7022 (tpt) REVERT: r 13 ARG cc_start: 0.8335 (tmm-80) cc_final: 0.7442 (ttp80) REVERT: r 62 GLU cc_start: 0.8672 (mm-30) cc_final: 0.8323 (mp0) REVERT: r 71 LYS cc_start: 0.9185 (ttmm) cc_final: 0.8851 (ttmt) REVERT: s 109 ASP cc_start: 0.8366 (p0) cc_final: 0.7845 (p0) REVERT: t 11 LEU cc_start: 0.9193 (mp) cc_final: 0.8873 (tt) REVERT: t 54 GLU cc_start: 0.6936 (pm20) cc_final: 0.6579 (pm20) REVERT: t 59 ASN cc_start: 0.8867 (m110) cc_final: 0.8616 (m-40) REVERT: t 73 ARG cc_start: 0.6494 (mpp-170) cc_final: 0.6174 (mpp-170) REVERT: u 78 LYS cc_start: 0.8457 (pttp) cc_final: 0.7796 (mptt) REVERT: v 7 GLU cc_start: 0.6530 (mp0) cc_final: 0.6255 (mp0) REVERT: v 41 GLU cc_start: 0.6971 (tp30) cc_final: 0.6691 (tp30) REVERT: v 44 HIS cc_start: 0.8036 (t-90) cc_final: 0.7553 (t-90) REVERT: v 71 LYS cc_start: 0.8783 (mmtp) cc_final: 0.8556 (mmtm) REVERT: v 82 TYR cc_start: 0.9155 (p90) cc_final: 0.8935 (p90) REVERT: w 79 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7576 (pm20) REVERT: x 16 ASN cc_start: 0.8665 (t0) cc_final: 0.8402 (t0) REVERT: x 43 LYS cc_start: 0.9377 (mttt) cc_final: 0.9105 (mmmm) REVERT: x 53 LYS cc_start: 0.8151 (ttpt) cc_final: 0.7441 (ttmt) REVERT: x 61 LYS cc_start: 0.8963 (mtmm) cc_final: 0.8760 (mtmm) REVERT: x 69 GLU cc_start: 0.7443 (tm-30) cc_final: 0.6993 (tm-30) REVERT: y 13 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8234 (mm-30) REVERT: y 20 ASN cc_start: 0.8516 (m-40) cc_final: 0.8207 (m110) REVERT: y 25 GLN cc_start: 0.8799 (tp-100) cc_final: 0.8591 (tp40) REVERT: y 26 PHE cc_start: 0.8758 (t80) cc_final: 0.8214 (t80) REVERT: y 29 ARG cc_start: 0.8758 (ttm170) cc_final: 0.8425 (ttp-170) REVERT: y 39 GLN cc_start: 0.8751 (mt0) cc_final: 0.8105 (mt0) REVERT: B 51 ARG cc_start: 0.8322 (mtm-85) cc_final: 0.7914 (mtm-85) REVERT: C 24 LYS cc_start: 0.8770 (ttpp) cc_final: 0.8508 (tttt) REVERT: C 47 ILE cc_start: 0.8944 (tp) cc_final: 0.8499 (tp) REVERT: D 35 ARG cc_start: 0.8441 (mtt90) cc_final: 0.7751 (mmm-85) REVERT: E 25 HIS cc_start: 0.8295 (OUTLIER) cc_final: 0.7441 (m170) REVERT: E 39 ARG cc_start: 0.8521 (ttt180) cc_final: 0.8297 (ttt180) REVERT: G 5 MET cc_start: 0.8649 (tpp) cc_final: 0.8236 (tpt) REVERT: G 31 PHE cc_start: 0.8306 (t80) cc_final: 0.8036 (t80) REVERT: G 48 MET cc_start: 0.9182 (mmm) cc_final: 0.8812 (mmm) REVERT: G 80 LYS cc_start: 0.8568 (tmtt) cc_final: 0.8339 (tptp) REVERT: G 90 PHE cc_start: 0.8955 (p90) cc_final: 0.8512 (p90) REVERT: G 112 ARG cc_start: 0.8780 (ttp-170) cc_final: 0.8504 (ttm110) REVERT: G 139 GLU cc_start: 0.8951 (tp30) cc_final: 0.8728 (tp30) REVERT: G 164 ASP cc_start: 0.7767 (t0) cc_final: 0.7147 (t0) REVERT: H 15 LYS cc_start: 0.8526 (mtpp) cc_final: 0.7857 (mtpp) REVERT: H 21 TRP cc_start: 0.7839 (p-90) cc_final: 0.7168 (p-90) REVERT: H 57 GLU cc_start: 0.8072 (mp0) cc_final: 0.7649 (tp30) REVERT: H 86 LEU cc_start: 0.9311 (mm) cc_final: 0.9105 (mm) REVERT: H 113 LYS cc_start: 0.8441 (tptt) cc_final: 0.7859 (tppt) REVERT: H 117 ASP cc_start: 0.8937 (m-30) cc_final: 0.8640 (m-30) REVERT: H 129 PHE cc_start: 0.8862 (p90) cc_final: 0.8496 (p90) REVERT: H 131 ARG cc_start: 0.7353 (mtt180) cc_final: 0.6895 (mpt180) REVERT: H 141 MET cc_start: 0.8900 (mmm) cc_final: 0.8636 (mmm) REVERT: H 169 GLU cc_start: 0.8450 (tp30) cc_final: 0.8097 (tm-30) REVERT: H 184 ASN cc_start: 0.8667 (t0) cc_final: 0.8180 (t0) REVERT: H 200 TRP cc_start: 0.9217 (m-90) cc_final: 0.9015 (m-90) REVERT: I 46 ARG cc_start: 0.7765 (mmm160) cc_final: 0.6957 (mmm160) REVERT: I 69 ARG cc_start: 0.8573 (tpp80) cc_final: 0.8229 (tpp80) REVERT: I 72 ARG cc_start: 0.9385 (mtm180) cc_final: 0.9052 (mtm180) REVERT: I 73 ASN cc_start: 0.9217 (m-40) cc_final: 0.8675 (m110) REVERT: I 74 TYR cc_start: 0.8732 (m-10) cc_final: 0.8469 (m-10) REVERT: I 77 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8129 (mt-10) REVERT: I 80 ARG cc_start: 0.8428 (ptm-80) cc_final: 0.8170 (ptm-80) REVERT: I 103 ARG cc_start: 0.8608 (mmt180) cc_final: 0.8298 (tpt-90) REVERT: I 104 MET cc_start: 0.8581 (tpp) cc_final: 0.8200 (tpp) REVERT: J 11 GLN cc_start: 0.7712 (mp10) cc_final: 0.7451 (mp10) REVERT: J 29 ILE cc_start: 0.7822 (tp) cc_final: 0.7551 (mm) REVERT: J 30 PHE cc_start: 0.8214 (m-10) cc_final: 0.7646 (m-10) REVERT: J 42 ASN cc_start: 0.8761 (t0) cc_final: 0.8412 (t0) REVERT: J 63 MET cc_start: 0.6839 (mmt) cc_final: 0.6600 (mmt) REVERT: J 64 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8338 (mt-10) REVERT: J 70 MET cc_start: 0.7952 (ttm) cc_final: 0.7443 (ttm) REVERT: J 111 ARG cc_start: 0.6881 (ttm-80) cc_final: 0.6408 (mmt90) REVERT: J 139 THR cc_start: 0.9113 (p) cc_final: 0.8690 (p) REVERT: K 1 MET cc_start: 0.6695 (mtm) cc_final: 0.6197 (mtm) REVERT: K 44 ARG cc_start: 0.8516 (ttp-110) cc_final: 0.8192 (ptm160) REVERT: K 52 ASN cc_start: 0.8416 (OUTLIER) cc_final: 0.8144 (p0) REVERT: K 89 VAL cc_start: 0.7542 (OUTLIER) cc_final: 0.7281 (t) REVERT: L 29 LEU cc_start: 0.8808 (tt) cc_final: 0.8432 (tt) REVERT: L 30 MET cc_start: 0.8450 (tmm) cc_final: 0.7606 (tmm) REVERT: L 31 VAL cc_start: 0.8705 (m) cc_final: 0.8471 (p) REVERT: L 108 ARG cc_start: 0.8783 (mmt90) cc_final: 0.8032 (mmm-85) REVERT: L 115 MET cc_start: 0.8460 (tpt) cc_final: 0.8128 (tpt) REVERT: M 12 ARG cc_start: 0.7100 (mtt180) cc_final: 0.6806 (mpt-90) REVERT: M 14 ARG cc_start: 0.8919 (ttp-110) cc_final: 0.8360 (mtp180) REVERT: M 30 LYS cc_start: 0.9092 (ttpt) cc_final: 0.8829 (pttm) REVERT: M 51 GLU cc_start: 0.8285 (tm-30) cc_final: 0.8053 (tm-30) REVERT: M 65 PHE cc_start: 0.7732 (t80) cc_final: 0.6824 (t80) REVERT: M 76 ARG cc_start: 0.7516 (tpt170) cc_final: 0.7268 (tpt-90) REVERT: M 90 GLU cc_start: 0.8325 (mm-30) cc_final: 0.8077 (mm-30) REVERT: M 113 ARG cc_start: 0.7818 (tpp80) cc_final: 0.7594 (tpp80) REVERT: M 126 CYS cc_start: 0.8133 (m) cc_final: 0.7912 (t) REVERT: N 4 GLN cc_start: 0.8348 (tt0) cc_final: 0.7889 (mt0) REVERT: N 5 TYR cc_start: 0.8305 (m-80) cc_final: 0.8048 (m-10) REVERT: N 14 SER cc_start: 0.7966 (t) cc_final: 0.7573 (t) REVERT: N 19 PHE cc_start: 0.7377 (m-80) cc_final: 0.6998 (m-80) REVERT: N 21 LYS cc_start: 0.8715 (ttmm) cc_final: 0.8420 (ttmm) REVERT: N 45 MET cc_start: 0.8460 (ppp) cc_final: 0.7978 (ppp) REVERT: N 48 ARG cc_start: 0.8609 (mtm180) cc_final: 0.8385 (ptt-90) REVERT: N 74 GLN cc_start: 0.7873 (mt0) cc_final: 0.7131 (mp10) REVERT: N 129 ARG cc_start: 0.7618 (ptp90) cc_final: 0.7271 (ptp90) REVERT: O 18 ILE cc_start: 0.9443 (pt) cc_final: 0.9237 (mt) REVERT: O 42 LEU cc_start: 0.8501 (tp) cc_final: 0.8083 (tp) REVERT: O 56 HIS cc_start: 0.7337 (OUTLIER) cc_final: 0.6056 (t-90) REVERT: O 88 MET cc_start: 0.9264 (mmm) cc_final: 0.9058 (mmm) REVERT: P 76 TYR cc_start: 0.7916 (m-80) cc_final: 0.7634 (m-80) REVERT: P 84 MET cc_start: 0.7318 (mmm) cc_final: 0.6645 (mmm) REVERT: P 93 GLU cc_start: 0.8936 (tp30) cc_final: 0.8625 (tp30) REVERT: Q 2 THR cc_start: 0.8364 (m) cc_final: 0.7799 (p) REVERT: Q 69 GLU cc_start: 0.6964 (mp0) cc_final: 0.6393 (mp0) REVERT: Q 111 GLN cc_start: 0.8133 (mt0) cc_final: 0.7888 (mt0) REVERT: R 43 LYS cc_start: 0.8323 (mptt) cc_final: 0.8051 (mptt) REVERT: R 51 GLN cc_start: 0.7703 (pp30) cc_final: 0.7445 (pp30) REVERT: R 70 ARG cc_start: 0.8497 (ptp90) cc_final: 0.8077 (ptm160) REVERT: R 80 MET cc_start: 0.8586 (tpp) cc_final: 0.8226 (tpt) REVERT: S 22 LYS cc_start: 0.8995 (mtmm) cc_final: 0.8191 (mmtt) REVERT: S 68 ARG cc_start: 0.7945 (ttt-90) cc_final: 0.7687 (ttt-90) REVERT: T 57 ARG cc_start: 0.8817 (ttt-90) cc_final: 0.8579 (tmm-80) REVERT: T 83 ARG cc_start: 0.7774 (mtp85) cc_final: 0.7564 (ttp-110) REVERT: U 5 ARG cc_start: 0.7082 (ptp90) cc_final: 0.6697 (ptp90) REVERT: U 13 LYS cc_start: 0.7148 (mmtt) cc_final: 0.6865 (mmtt) REVERT: U 17 TYR cc_start: 0.8724 (m-80) cc_final: 0.8288 (m-80) REVERT: U 59 HIS cc_start: 0.9226 (t-90) cc_final: 0.8724 (t-170) REVERT: V 17 GLU cc_start: 0.7864 (tt0) cc_final: 0.7449 (tt0) REVERT: V 78 VAL cc_start: 0.7095 (m) cc_final: 0.6875 (p) REVERT: W 30 ASN cc_start: 0.9300 (t0) cc_final: 0.8887 (t0) REVERT: W 31 TYR cc_start: 0.9089 (m-80) cc_final: 0.8833 (m-10) REVERT: W 53 GLN cc_start: 0.8818 (mt0) cc_final: 0.8428 (mt0) REVERT: W 60 ARG cc_start: 0.8465 (mtt180) cc_final: 0.8228 (mtt90) REVERT: X 13 HIS cc_start: 0.8382 (p90) cc_final: 0.8083 (p90) REVERT: X 33 TRP cc_start: 0.7267 (m-90) cc_final: 0.7028 (m-90) REVERT: X 39 ILE cc_start: 0.9207 (mm) cc_final: 0.8994 (mm) REVERT: X 40 PHE cc_start: 0.8774 (t80) cc_final: 0.8359 (t80) REVERT: Y 19 HIS cc_start: 0.8123 (t-90) cc_final: 0.7899 (t-90) REVERT: Y 24 ARG cc_start: 0.8327 (mtm180) cc_final: 0.7947 (ptp-170) REVERT: Y 28 ARG cc_start: 0.8886 (mtt180) cc_final: 0.8532 (mtt180) REVERT: Y 47 GLN cc_start: 0.8808 (tp-100) cc_final: 0.8387 (tp-100) REVERT: Y 51 ASN cc_start: 0.9219 (m-40) cc_final: 0.8712 (m-40) REVERT: Y 67 HIS cc_start: 0.8127 (t70) cc_final: 0.7715 (t70) REVERT: Y 69 ASN cc_start: 0.8323 (m-40) cc_final: 0.7949 (m-40) REVERT: Z 7 GLU cc_start: 0.5732 (mm-30) cc_final: 0.4994 (mt-10) REVERT: Z 43 GLU cc_start: 0.8747 (tp30) cc_final: 0.8429 (tp30) REVERT: a 218 MET cc_start: 0.5919 (mtp) cc_final: 0.4863 (mmm) outliers start: 341 outliers final: 212 residues processed: 1903 average time/residue: 1.3326 time to fit residues: 4325.5486 Evaluate side-chains 1880 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1652 time to evaluate : 6.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 251 THR 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 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 25 LEU Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 18 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain D residue 6 GLN Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 20 ARG Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 137 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 130 ASN Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 163 ILE Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 119 LYS Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 74 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 69 LYS Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 950 optimal weight: 50.0000 chunk 722 optimal weight: 10.0000 chunk 499 optimal weight: 5.9990 chunk 106 optimal weight: 0.3980 chunk 458 optimal weight: 30.0000 chunk 645 optimal weight: 10.0000 chunk 965 optimal weight: 10.0000 chunk 1021 optimal weight: 10.0000 chunk 504 optimal weight: 20.0000 chunk 914 optimal weight: 8.9990 chunk 275 optimal weight: 9.9990 overall best weight: 7.0790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 152 GLN d 41 GLN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 93 ASN k 82 ASN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN ** o 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN y 20 ASN z 8 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS I 35 GLN I 139 ASN J 76 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 63 ASN M 15 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 27 ASN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 ASN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 36 ASN T 49 HIS U 18 GLN ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.4158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.134 163219 Z= 0.364 Angle : 0.736 15.041 244202 Z= 0.375 Chirality : 0.041 0.375 31236 Planarity : 0.006 0.079 13084 Dihedral : 23.293 178.616 81773 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 21.99 Ramachandran Plot: Outliers : 0.22 % Allowed : 10.19 % Favored : 89.59 % Rotamer: Outliers : 7.72 % Allowed : 21.57 % Favored : 70.71 % Cbeta Deviations : 0.02 % 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: -2.71 (0.10), residues: 5919 helix: -0.74 (0.12), residues: 1822 sheet: -1.92 (0.16), residues: 962 loop : -2.45 (0.10), residues: 3135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP S 41 HIS 0.072 0.002 HIS Z 55 PHE 0.049 0.002 PHE g 46 TYR 0.030 0.002 TYR G 212 ARG 0.011 0.001 ARG Z 34 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2100 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 1721 time to evaluate : 6.299 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: b 51 ARG cc_start: 0.8768 (mtp-110) cc_final: 0.8483 (mtp-110) REVERT: b 82 TYR cc_start: 0.8220 (t80) cc_final: 0.7862 (t80) REVERT: b 95 TYR cc_start: 0.8667 (m-80) cc_final: 0.8453 (m-80) REVERT: b 114 GLN cc_start: 0.7580 (tm-30) cc_final: 0.7252 (tm-30) REVERT: b 144 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6610 (mt-10) REVERT: b 145 MET cc_start: 0.8323 (mmm) cc_final: 0.8103 (mmm) REVERT: b 251 THR cc_start: 0.9233 (OUTLIER) cc_final: 0.8946 (p) REVERT: c 82 PHE cc_start: 0.8721 (m-80) cc_final: 0.8493 (m-80) REVERT: c 90 PHE cc_start: 0.8951 (m-80) cc_final: 0.8194 (m-80) REVERT: c 154 LYS cc_start: 0.8516 (pttt) cc_final: 0.8272 (pttt) REVERT: c 167 ASN cc_start: 0.8819 (t0) cc_final: 0.8556 (t0) REVERT: d 30 GLN cc_start: 0.9184 (tp40) cc_final: 0.8889 (tm-30) REVERT: d 106 LYS cc_start: 0.9280 (mtpt) cc_final: 0.9004 (mtpp) REVERT: d 111 GLU cc_start: 0.8859 (tp30) cc_final: 0.8464 (tp30) REVERT: d 137 LYS cc_start: 0.8585 (tttt) cc_final: 0.8196 (ttmt) REVERT: d 143 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8833 (mm) REVERT: d 168 ASP cc_start: 0.7955 (t70) cc_final: 0.7753 (t70) REVERT: e 37 MET cc_start: 0.7784 (mmm) cc_final: 0.7110 (tpt) REVERT: e 86 CYS cc_start: 0.6942 (OUTLIER) cc_final: 0.6432 (p) REVERT: e 95 MET cc_start: 0.7648 (ptm) cc_final: 0.7096 (ptm) REVERT: e 112 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6108 (m-30) REVERT: e 146 ASP cc_start: 0.8672 (p0) cc_final: 0.8433 (p0) REVERT: f 38 ASP cc_start: 0.8931 (t0) cc_final: 0.8725 (t0) REVERT: f 54 ARG cc_start: 0.7626 (mtp85) cc_final: 0.6908 (mtp85) REVERT: f 57 TYR cc_start: 0.8457 (m-80) cc_final: 0.7853 (m-80) REVERT: f 68 ARG cc_start: 0.8632 (tmt170) cc_final: 0.8354 (tpt90) REVERT: f 130 ILE cc_start: 0.8875 (mt) cc_final: 0.8518 (mp) REVERT: f 131 VAL cc_start: 0.8805 (t) cc_final: 0.8549 (p) REVERT: f 146 ASP cc_start: 0.8386 (m-30) cc_final: 0.7904 (m-30) REVERT: f 162 ARG cc_start: 0.8361 (ptp-110) cc_final: 0.8092 (ptp-110) REVERT: f 172 GLU cc_start: 0.7169 (tm-30) cc_final: 0.6620 (tm-30) REVERT: f 175 LYS cc_start: 0.6844 (mttm) cc_final: 0.5776 (tptp) REVERT: g 33 GLN cc_start: 0.7591 (mt0) cc_final: 0.7330 (mt0) REVERT: g 119 ASN cc_start: 0.4419 (OUTLIER) cc_final: 0.3920 (p0) REVERT: h 1 MET cc_start: 0.5172 (mtt) cc_final: 0.4484 (mmt) REVERT: j 14 ASP cc_start: 0.7472 (OUTLIER) cc_final: 0.7225 (m-30) REVERT: j 31 GLU cc_start: 0.8400 (tp30) cc_final: 0.7994 (tp30) REVERT: j 54 ILE cc_start: 0.9348 (mm) cc_final: 0.9049 (mm) REVERT: j 75 TYR cc_start: 0.9090 (m-80) cc_final: 0.8689 (m-80) REVERT: j 95 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.7877 (ttm170) REVERT: k 25 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8649 (pp) REVERT: k 70 ARG cc_start: 0.8320 (mtp85) cc_final: 0.8010 (ttm110) REVERT: k 77 ILE cc_start: 0.8917 (OUTLIER) cc_final: 0.8643 (mp) REVERT: k 113 MET cc_start: 0.7435 (mmp) cc_final: 0.6451 (ppp) REVERT: k 118 LEU cc_start: 0.9235 (mt) cc_final: 0.8961 (mt) REVERT: l 73 ILE cc_start: 0.8984 (pt) cc_final: 0.8602 (mp) REVERT: l 82 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9186 (mm) REVERT: l 104 GLN cc_start: 0.8354 (mm-40) cc_final: 0.7909 (mm-40) REVERT: l 106 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7185 (mm-30) REVERT: l 142 ILE cc_start: 0.8184 (mt) cc_final: 0.7869 (mt) REVERT: l 143 GLU cc_start: 0.7263 (mp0) cc_final: 0.6753 (mp0) REVERT: m 31 PHE cc_start: 0.8357 (m-80) cc_final: 0.8115 (m-10) REVERT: m 47 GLU cc_start: 0.8697 (tm-30) cc_final: 0.7727 (tm-30) REVERT: m 110 GLU cc_start: 0.8909 (tm-30) cc_final: 0.8560 (tm-30) REVERT: m 112 LEU cc_start: 0.8573 (tt) cc_final: 0.8361 (tt) REVERT: m 115 GLU cc_start: 0.8267 (tt0) cc_final: 0.7789 (tm-30) REVERT: n 42 LYS cc_start: 0.9255 (mttm) cc_final: 0.8960 (mttp) REVERT: n 58 ASP cc_start: 0.7977 (t70) cc_final: 0.7578 (m-30) REVERT: n 72 ASP cc_start: 0.7896 (p0) cc_final: 0.7297 (p0) REVERT: o 7 ARG cc_start: 0.8371 (ttm110) cc_final: 0.7864 (ttm-80) REVERT: o 15 ARG cc_start: 0.8429 (ttm-80) cc_final: 0.8212 (ttm170) REVERT: o 19 GLN cc_start: 0.8689 (pp30) cc_final: 0.8273 (pp30) REVERT: o 25 ARG cc_start: 0.8722 (ttp80) cc_final: 0.8443 (ptm160) REVERT: o 53 THR cc_start: 0.8837 (OUTLIER) cc_final: 0.8495 (p) REVERT: o 64 TYR cc_start: 0.7395 (t80) cc_final: 0.7148 (t80) REVERT: o 89 ASP cc_start: 0.8377 (t0) cc_final: 0.8068 (t0) REVERT: o 97 PHE cc_start: 0.8517 (m-80) cc_final: 0.8067 (m-10) REVERT: o 98 GLN cc_start: 0.8871 (tp-100) cc_final: 0.8658 (mm-40) REVERT: o 112 GLU cc_start: 0.9010 (tm-30) cc_final: 0.8748 (tm-30) REVERT: p 28 LYS cc_start: 0.8653 (mttt) cc_final: 0.8430 (mttp) REVERT: p 36 LYS cc_start: 0.8369 (mtmm) cc_final: 0.7870 (pttm) REVERT: q 19 GLN cc_start: 0.8268 (OUTLIER) cc_final: 0.7891 (mp10) REVERT: r 13 ARG cc_start: 0.8309 (tmm-80) cc_final: 0.7396 (ttp80) REVERT: r 62 GLU cc_start: 0.8628 (mm-30) cc_final: 0.8347 (mp0) REVERT: r 85 LYS cc_start: 0.8758 (mttm) cc_final: 0.8532 (mtpt) REVERT: r 95 ASP cc_start: 0.8011 (m-30) cc_final: 0.7249 (m-30) REVERT: s 75 PHE cc_start: 0.8892 (p90) cc_final: 0.8442 (p90) REVERT: s 84 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8239 (mmt90) REVERT: s 88 ARG cc_start: 0.8793 (mmm-85) cc_final: 0.8194 (mmt90) REVERT: s 109 ASP cc_start: 0.8354 (p0) cc_final: 0.7838 (p0) REVERT: t 8 LEU cc_start: 0.8741 (tp) cc_final: 0.8436 (tp) REVERT: t 11 LEU cc_start: 0.9248 (mp) cc_final: 0.9003 (tt) REVERT: t 59 ASN cc_start: 0.8843 (m110) cc_final: 0.8467 (m-40) REVERT: t 69 ARG cc_start: 0.9126 (tpp80) cc_final: 0.8539 (tpp80) REVERT: t 73 ARG cc_start: 0.6665 (mpp-170) cc_final: 0.6168 (mpp-170) REVERT: t 89 GLU cc_start: 0.7915 (mp0) cc_final: 0.7686 (mp0) REVERT: u 57 ILE cc_start: 0.8042 (mp) cc_final: 0.7828 (mm) REVERT: u 78 LYS cc_start: 0.8495 (pttp) cc_final: 0.7841 (mptt) REVERT: v 7 GLU cc_start: 0.6480 (mp0) cc_final: 0.6144 (pm20) REVERT: v 48 MET cc_start: 0.9200 (tpt) cc_final: 0.8862 (tpt) REVERT: v 71 LYS cc_start: 0.8808 (mmtp) cc_final: 0.8491 (mmtm) REVERT: v 82 TYR cc_start: 0.9248 (p90) cc_final: 0.8899 (p90) REVERT: x 2 ARG cc_start: 0.7807 (mtt180) cc_final: 0.7560 (mtt180) REVERT: x 43 LYS cc_start: 0.9259 (mttt) cc_final: 0.9010 (mmmm) REVERT: x 53 LYS cc_start: 0.8270 (ttpt) cc_final: 0.7637 (ttmt) REVERT: x 69 GLU cc_start: 0.7407 (tm-30) cc_final: 0.6903 (tm-30) REVERT: y 13 GLU cc_start: 0.8665 (mt-10) cc_final: 0.7807 (mp0) REVERT: y 24 GLU cc_start: 0.7831 (pm20) cc_final: 0.7529 (pm20) REVERT: y 26 PHE cc_start: 0.8785 (t80) cc_final: 0.8286 (t80) REVERT: y 28 LEU cc_start: 0.8058 (mm) cc_final: 0.7836 (mt) REVERT: y 29 ARG cc_start: 0.8614 (ttm170) cc_final: 0.8357 (ttp-170) REVERT: y 30 MET cc_start: 0.8056 (mmm) cc_final: 0.7842 (mmm) REVERT: z 52 PHE cc_start: 0.8521 (p90) cc_final: 0.7426 (p90) REVERT: C 24 LYS cc_start: 0.8784 (ttpp) cc_final: 0.8532 (tttt) REVERT: E 25 HIS cc_start: 0.8271 (OUTLIER) cc_final: 0.7395 (m170) REVERT: G 17 HIS cc_start: 0.5987 (m-70) cc_final: 0.5647 (m-70) REVERT: G 31 PHE cc_start: 0.8308 (t80) cc_final: 0.8011 (t80) REVERT: G 48 MET cc_start: 0.9149 (mmm) cc_final: 0.8801 (mmm) REVERT: G 68 PHE cc_start: 0.8210 (m-80) cc_final: 0.7837 (m-80) REVERT: G 80 LYS cc_start: 0.8579 (tmtt) cc_final: 0.8281 (tptp) REVERT: G 90 PHE cc_start: 0.8934 (p90) cc_final: 0.8468 (p90) REVERT: G 112 ARG cc_start: 0.8819 (ttp-170) cc_final: 0.8542 (ttm110) REVERT: G 117 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8343 (tp30) REVERT: G 139 GLU cc_start: 0.9061 (tp30) cc_final: 0.8815 (tp30) REVERT: G 153 MET cc_start: 0.8140 (tmm) cc_final: 0.7919 (tmm) REVERT: G 164 ASP cc_start: 0.7759 (t0) cc_final: 0.7169 (t0) REVERT: H 14 VAL cc_start: 0.8461 (OUTLIER) cc_final: 0.8183 (p) REVERT: H 15 LYS cc_start: 0.8504 (mtpp) cc_final: 0.7900 (mtpp) REVERT: H 21 TRP cc_start: 0.7925 (p-90) cc_final: 0.7281 (p-90) REVERT: H 39 ARG cc_start: 0.8984 (ttm-80) cc_final: 0.8732 (mtt90) REVERT: H 57 GLU cc_start: 0.8092 (mp0) cc_final: 0.7703 (tp30) REVERT: H 113 LYS cc_start: 0.8445 (tptt) cc_final: 0.7923 (tppt) REVERT: H 114 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8825 (mm) REVERT: H 117 ASP cc_start: 0.8978 (m-30) cc_final: 0.8691 (m-30) REVERT: H 129 PHE cc_start: 0.8934 (p90) cc_final: 0.8483 (p90) REVERT: H 131 ARG cc_start: 0.7329 (mtt180) cc_final: 0.6913 (mpt180) REVERT: H 141 MET cc_start: 0.8897 (mmm) cc_final: 0.8672 (mmm) REVERT: H 169 GLU cc_start: 0.8430 (tp30) cc_final: 0.8087 (tm-30) REVERT: H 184 ASN cc_start: 0.8437 (t0) cc_final: 0.7870 (t0) REVERT: I 46 ARG cc_start: 0.7800 (mmm160) cc_final: 0.6991 (mmm160) REVERT: I 69 ARG cc_start: 0.8587 (tpp80) cc_final: 0.8170 (tpp80) REVERT: I 72 ARG cc_start: 0.9338 (mtm180) cc_final: 0.9013 (mtm180) REVERT: I 73 ASN cc_start: 0.9252 (m-40) cc_final: 0.8649 (m110) REVERT: I 74 TYR cc_start: 0.8762 (m-10) cc_final: 0.8528 (m-10) REVERT: I 77 GLU cc_start: 0.8808 (mt-10) cc_final: 0.8147 (mt-10) REVERT: I 103 ARG cc_start: 0.8635 (mmt180) cc_final: 0.8285 (tpp80) REVERT: I 104 MET cc_start: 0.8722 (tpp) cc_final: 0.8486 (tpp) REVERT: J 29 ILE cc_start: 0.7661 (tp) cc_final: 0.7368 (mm) REVERT: J 30 PHE cc_start: 0.8293 (m-10) cc_final: 0.7786 (m-10) REVERT: J 64 GLU cc_start: 0.8686 (mt-10) cc_final: 0.8405 (mt-10) REVERT: J 70 MET cc_start: 0.8071 (ttm) cc_final: 0.7672 (ttm) REVERT: J 96 GLN cc_start: 0.8654 (OUTLIER) cc_final: 0.8281 (mt0) REVERT: J 111 ARG cc_start: 0.7114 (ttm-80) cc_final: 0.6466 (mtt90) REVERT: J 137 ARG cc_start: 0.8791 (mtp85) cc_final: 0.8545 (mtt180) REVERT: J 155 LYS cc_start: 0.8947 (ptmt) cc_final: 0.8479 (pttp) REVERT: K 1 MET cc_start: 0.6364 (mtm) cc_final: 0.6051 (mtt) REVERT: K 44 ARG cc_start: 0.8569 (ttp-110) cc_final: 0.8333 (ptm160) REVERT: K 46 GLN cc_start: 0.8086 (pm20) cc_final: 0.7773 (pm20) REVERT: K 60 VAL cc_start: 0.8658 (t) cc_final: 0.8274 (t) REVERT: K 62 MET cc_start: 0.8419 (mmm) cc_final: 0.8106 (mmp) REVERT: K 89 VAL cc_start: 0.7704 (OUTLIER) cc_final: 0.7424 (t) REVERT: L 61 PHE cc_start: 0.8920 (t80) cc_final: 0.8646 (t80) REVERT: L 108 ARG cc_start: 0.8840 (mmt90) cc_final: 0.8627 (mmt90) REVERT: L 115 MET cc_start: 0.8503 (tpt) cc_final: 0.8199 (tpt) REVERT: L 143 MET cc_start: 0.8807 (mmp) cc_final: 0.8497 (mmp) REVERT: M 51 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7974 (tm-30) REVERT: M 87 ARG cc_start: 0.8870 (mmt90) cc_final: 0.8403 (mmt90) REVERT: M 95 MET cc_start: 0.8492 (tpp) cc_final: 0.8224 (tpp) REVERT: M 112 ASP cc_start: 0.7430 (p0) cc_final: 0.6760 (p0) REVERT: M 113 ARG cc_start: 0.8219 (tpp80) cc_final: 0.7822 (tpp-160) REVERT: M 116 ARG cc_start: 0.5936 (OUTLIER) cc_final: 0.5086 (mtm180) REVERT: M 126 CYS cc_start: 0.8284 (m) cc_final: 0.7934 (t) REVERT: N 19 PHE cc_start: 0.7520 (m-80) cc_final: 0.7155 (m-80) REVERT: N 45 MET cc_start: 0.8596 (ppp) cc_final: 0.8186 (ppp) REVERT: N 74 GLN cc_start: 0.7893 (mt0) cc_final: 0.7220 (mp10) REVERT: N 87 MET cc_start: 0.8440 (pmm) cc_final: 0.8222 (pmm) REVERT: N 129 ARG cc_start: 0.7776 (ptp90) cc_final: 0.7482 (ptp90) REVERT: O 42 LEU cc_start: 0.8556 (tp) cc_final: 0.8083 (tp) REVERT: O 46 LYS cc_start: 0.6678 (mtmt) cc_final: 0.6398 (mtpp) REVERT: O 56 HIS cc_start: 0.7404 (OUTLIER) cc_final: 0.6211 (t-90) REVERT: O 88 MET cc_start: 0.9349 (mmm) cc_final: 0.9124 (mmm) REVERT: P 67 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8030 (mm-30) REVERT: P 93 GLU cc_start: 0.9049 (tp30) cc_final: 0.8666 (tp30) REVERT: Q 2 THR cc_start: 0.8474 (OUTLIER) cc_final: 0.8020 (p) REVERT: Q 69 GLU cc_start: 0.6933 (mp0) cc_final: 0.6575 (mp0) REVERT: Q 88 ASP cc_start: 0.7928 (m-30) cc_final: 0.7557 (m-30) REVERT: R 70 ARG cc_start: 0.8844 (ptp90) cc_final: 0.8424 (ptm160) REVERT: R 80 MET cc_start: 0.8429 (tpp) cc_final: 0.8105 (tpt) REVERT: S 18 LYS cc_start: 0.8065 (tttt) cc_final: 0.7812 (tttt) REVERT: T 57 ARG cc_start: 0.8976 (ttt-90) cc_final: 0.8704 (tmm-80) REVERT: T 79 GLN cc_start: 0.9379 (tp-100) cc_final: 0.8985 (tp-100) REVERT: T 83 ARG cc_start: 0.7890 (mtp85) cc_final: 0.7545 (ptp-110) REVERT: T 88 ARG cc_start: 0.5724 (OUTLIER) cc_final: 0.5486 (tpt-90) REVERT: U 13 LYS cc_start: 0.7090 (mmtt) cc_final: 0.6443 (mmtt) REVERT: U 17 TYR cc_start: 0.8723 (m-80) cc_final: 0.8237 (m-80) REVERT: U 33 ILE cc_start: 0.9219 (mp) cc_final: 0.8914 (mm) REVERT: U 77 GLU cc_start: 0.8671 (mm-30) cc_final: 0.8292 (mt-10) REVERT: V 17 GLU cc_start: 0.7639 (tt0) cc_final: 0.7345 (tt0) REVERT: V 56 ASP cc_start: 0.7716 (p0) cc_final: 0.7336 (p0) REVERT: V 78 VAL cc_start: 0.7170 (m) cc_final: 0.6898 (p) REVERT: W 30 ASN cc_start: 0.9345 (t0) cc_final: 0.8865 (t0) REVERT: W 31 TYR cc_start: 0.9157 (m-80) cc_final: 0.8912 (m-10) REVERT: W 47 ARG cc_start: 0.8298 (ttt180) cc_final: 0.8073 (mmm-85) REVERT: W 53 GLN cc_start: 0.8841 (mt0) cc_final: 0.8198 (mt0) REVERT: W 60 ARG cc_start: 0.8419 (mtt180) cc_final: 0.8202 (mtt90) REVERT: X 33 TRP cc_start: 0.7210 (m-90) cc_final: 0.6902 (m-90) REVERT: X 40 PHE cc_start: 0.8731 (t80) cc_final: 0.8253 (t80) REVERT: X 46 LEU cc_start: 0.9005 (mm) cc_final: 0.8453 (tp) REVERT: X 54 ARG cc_start: 0.7454 (ptt-90) cc_final: 0.6963 (ptt-90) REVERT: X 69 LYS cc_start: 0.7648 (OUTLIER) cc_final: 0.7297 (ttmm) REVERT: Y 19 HIS cc_start: 0.8156 (t-90) cc_final: 0.7956 (t-90) REVERT: Y 24 ARG cc_start: 0.8275 (mtm180) cc_final: 0.7852 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8800 (tp-100) cc_final: 0.8490 (tp-100) REVERT: Y 51 ASN cc_start: 0.9316 (m-40) cc_final: 0.9104 (m-40) REVERT: Y 67 HIS cc_start: 0.8407 (t70) cc_final: 0.7887 (t70) REVERT: Y 69 ASN cc_start: 0.8103 (m-40) cc_final: 0.7792 (m-40) REVERT: Y 79 THR cc_start: 0.9092 (m) cc_final: 0.8766 (p) REVERT: Z 7 GLU cc_start: 0.6053 (mm-30) cc_final: 0.5256 (mt-10) REVERT: Z 37 TYR cc_start: 0.6503 (OUTLIER) cc_final: 0.5612 (m-80) REVERT: Z 43 GLU cc_start: 0.8788 (tp30) cc_final: 0.8557 (tp30) REVERT: Z 45 LYS cc_start: 0.9089 (mmmt) cc_final: 0.8844 (mmmt) REVERT: a 211 LYS cc_start: 0.5697 (tttm) cc_final: 0.4848 (ttpp) REVERT: a 218 MET cc_start: 0.5839 (mtp) cc_final: 0.4755 (mmm) outliers start: 379 outliers final: 273 residues processed: 1893 average time/residue: 1.3381 time to fit residues: 4331.7335 Evaluate side-chains 1939 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1642 time to evaluate : 6.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 81 GLU Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 14 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 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain k residue 25 LEU 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 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 30 SER Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 82 HIS Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 84 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 18 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 20 ARG Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 137 THR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 130 ASN Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 9 MET Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 69 LYS Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 850 optimal weight: 30.0000 chunk 579 optimal weight: 50.0000 chunk 14 optimal weight: 9.9990 chunk 760 optimal weight: 30.0000 chunk 421 optimal weight: 6.9990 chunk 871 optimal weight: 10.0000 chunk 706 optimal weight: 30.0000 chunk 1 optimal weight: 1.9990 chunk 521 optimal weight: 4.9990 chunk 917 optimal weight: 10.0000 chunk 257 optimal weight: 6.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 62 GLN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN ** o 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 GLN r 18 GLN r 66 HIS ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN s 60 HIS ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN z 8 GLN B 3 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 GLN ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 125 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN R 7 ASN R 104 ASN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS Y 19 HIS ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.4412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.119 163219 Z= 0.318 Angle : 0.691 14.688 244202 Z= 0.353 Chirality : 0.039 0.408 31236 Planarity : 0.005 0.085 13084 Dihedral : 23.350 178.610 81772 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 20.65 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.92 % Favored : 89.88 % Rotamer: Outliers : 7.96 % Allowed : 24.28 % Favored : 67.75 % 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: -2.56 (0.10), residues: 5919 helix: -0.56 (0.12), residues: 1819 sheet: -1.95 (0.16), residues: 979 loop : -2.35 (0.10), residues: 3121 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP H 200 HIS 0.023 0.002 HIS r 66 PHE 0.052 0.002 PHE g 46 TYR 0.028 0.002 TYR N 6 ARG 0.009 0.001 ARG r 21 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2092 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1701 time to evaluate : 8.413 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 51 ARG cc_start: 0.8753 (mtp-110) cc_final: 0.8482 (mtp-110) REVERT: b 82 TYR cc_start: 0.8191 (t80) cc_final: 0.7799 (t80) REVERT: b 114 GLN cc_start: 0.7549 (tm-30) cc_final: 0.7239 (tm-30) REVERT: b 144 GLU cc_start: 0.6868 (OUTLIER) cc_final: 0.6605 (mt-10) REVERT: b 149 LYS cc_start: 0.9144 (tptm) cc_final: 0.8842 (tppp) REVERT: b 172 THR cc_start: 0.9012 (OUTLIER) cc_final: 0.8718 (p) REVERT: b 251 THR cc_start: 0.9215 (OUTLIER) cc_final: 0.8949 (p) REVERT: c 1 MET cc_start: 0.7302 (ptm) cc_final: 0.6426 (mmm) REVERT: c 82 PHE cc_start: 0.8690 (m-80) cc_final: 0.8471 (m-80) REVERT: c 90 PHE cc_start: 0.8946 (m-80) cc_final: 0.8123 (m-80) REVERT: c 167 ASN cc_start: 0.8678 (t0) cc_final: 0.8407 (t0) REVERT: d 25 GLU cc_start: 0.8238 (tp30) cc_final: 0.7989 (tp30) REVERT: d 30 GLN cc_start: 0.9243 (tp40) cc_final: 0.8898 (tm-30) REVERT: d 106 LYS cc_start: 0.9195 (mtpt) cc_final: 0.8939 (mtpp) REVERT: d 111 GLU cc_start: 0.8887 (tp30) cc_final: 0.8202 (tp30) REVERT: d 143 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8871 (mm) REVERT: d 168 ASP cc_start: 0.7926 (t70) cc_final: 0.7723 (t70) REVERT: d 188 MET cc_start: 0.8842 (mmm) cc_final: 0.8377 (tpt) REVERT: e 37 MET cc_start: 0.7999 (mmm) cc_final: 0.7234 (tpt) REVERT: e 95 MET cc_start: 0.7589 (ptm) cc_final: 0.6980 (ptm) REVERT: e 112 ASP cc_start: 0.6733 (OUTLIER) cc_final: 0.5770 (m-30) REVERT: e 146 ASP cc_start: 0.8598 (p0) cc_final: 0.8393 (p0) REVERT: f 54 ARG cc_start: 0.7639 (mtp85) cc_final: 0.7073 (mtp85) REVERT: f 57 TYR cc_start: 0.8459 (m-80) cc_final: 0.7898 (m-80) REVERT: f 130 ILE cc_start: 0.8877 (mt) cc_final: 0.8591 (mp) REVERT: f 131 VAL cc_start: 0.8704 (t) cc_final: 0.8454 (p) REVERT: f 146 ASP cc_start: 0.8366 (m-30) cc_final: 0.7876 (m-30) REVERT: f 172 GLU cc_start: 0.7196 (tm-30) cc_final: 0.6631 (tm-30) REVERT: f 175 LYS cc_start: 0.6888 (mttm) cc_final: 0.5783 (tptp) REVERT: g 33 GLN cc_start: 0.7671 (mt0) cc_final: 0.7423 (mt0) REVERT: g 119 ASN cc_start: 0.4422 (OUTLIER) cc_final: 0.3697 (p0) REVERT: i 11 GLN cc_start: 0.3626 (OUTLIER) cc_final: 0.3228 (mp10) REVERT: j 31 GLU cc_start: 0.8390 (tp30) cc_final: 0.8115 (tp30) REVERT: j 54 ILE cc_start: 0.9336 (mm) cc_final: 0.9055 (mm) REVERT: j 75 TYR cc_start: 0.9074 (m-80) cc_final: 0.8691 (m-80) REVERT: j 95 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7783 (ttm170) REVERT: k 25 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8518 (pp) REVERT: k 70 ARG cc_start: 0.8315 (mtp85) cc_final: 0.8022 (ttm110) REVERT: k 77 ILE cc_start: 0.8829 (OUTLIER) cc_final: 0.8372 (mp) REVERT: k 113 MET cc_start: 0.7134 (mmp) cc_final: 0.6349 (ppp) REVERT: k 118 LEU cc_start: 0.9204 (mt) cc_final: 0.8907 (mt) REVERT: l 104 GLN cc_start: 0.8517 (mm-40) cc_final: 0.8181 (mm-40) REVERT: l 142 ILE cc_start: 0.8171 (mt) cc_final: 0.7843 (mt) REVERT: l 143 GLU cc_start: 0.7339 (mp0) cc_final: 0.6809 (mp0) REVERT: m 31 PHE cc_start: 0.8271 (m-80) cc_final: 0.8001 (m-10) REVERT: m 47 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8013 (tm-30) REVERT: m 110 GLU cc_start: 0.8856 (tm-30) cc_final: 0.8438 (tm-30) REVERT: m 115 GLU cc_start: 0.8245 (tt0) cc_final: 0.7856 (tm-30) REVERT: n 9 GLN cc_start: 0.8322 (tt0) cc_final: 0.8109 (mt0) REVERT: n 42 LYS cc_start: 0.9219 (mttm) cc_final: 0.8922 (mttp) REVERT: n 58 ASP cc_start: 0.7967 (t70) cc_final: 0.7568 (m-30) REVERT: o 16 ARG cc_start: 0.9045 (tpp80) cc_final: 0.8592 (tpp80) REVERT: o 19 GLN cc_start: 0.8877 (pp30) cc_final: 0.8562 (pp30) REVERT: o 53 THR cc_start: 0.8797 (OUTLIER) cc_final: 0.8428 (p) REVERT: o 89 ASP cc_start: 0.8362 (t0) cc_final: 0.8088 (t0) REVERT: o 97 PHE cc_start: 0.8470 (m-80) cc_final: 0.8144 (m-10) REVERT: o 102 ARG cc_start: 0.8802 (ttm170) cc_final: 0.8509 (ttm170) REVERT: o 112 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8729 (tm-30) REVERT: q 19 GLN cc_start: 0.8321 (OUTLIER) cc_final: 0.7959 (mp10) REVERT: r 13 ARG cc_start: 0.8290 (tmm-80) cc_final: 0.7443 (ttp80) REVERT: r 21 ARG cc_start: 0.8814 (mmm-85) cc_final: 0.8082 (mmt90) REVERT: r 62 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8291 (mp0) REVERT: r 95 ASP cc_start: 0.8097 (m-30) cc_final: 0.7774 (m-30) REVERT: s 75 PHE cc_start: 0.8875 (p90) cc_final: 0.8443 (p90) REVERT: s 88 ARG cc_start: 0.8784 (mmm-85) cc_final: 0.8279 (mmt90) REVERT: s 109 ASP cc_start: 0.8143 (p0) cc_final: 0.7698 (p0) REVERT: t 8 LEU cc_start: 0.8609 (tp) cc_final: 0.8335 (tp) REVERT: t 11 LEU cc_start: 0.9230 (mp) cc_final: 0.8882 (tt) REVERT: t 18 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8154 (pm20) REVERT: t 59 ASN cc_start: 0.8807 (m110) cc_final: 0.8415 (m-40) REVERT: t 73 ARG cc_start: 0.6804 (mpp-170) cc_final: 0.6525 (mpp-170) REVERT: t 89 GLU cc_start: 0.7848 (mp0) cc_final: 0.7564 (mp0) REVERT: u 78 LYS cc_start: 0.8506 (pttp) cc_final: 0.7802 (mptt) REVERT: v 38 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8617 (tt) REVERT: v 48 MET cc_start: 0.9179 (tpt) cc_final: 0.8797 (tpt) REVERT: v 82 TYR cc_start: 0.9180 (p90) cc_final: 0.8911 (p90) REVERT: x 43 LYS cc_start: 0.9273 (mttt) cc_final: 0.9012 (mmmm) REVERT: x 53 LYS cc_start: 0.8322 (ttpt) cc_final: 0.7570 (ttmt) REVERT: x 69 GLU cc_start: 0.7417 (tm-30) cc_final: 0.6887 (tm-30) REVERT: y 1 MET cc_start: 0.5871 (ttm) cc_final: 0.5667 (ttm) REVERT: y 6 LEU cc_start: 0.7308 (OUTLIER) cc_final: 0.6853 (tt) REVERT: y 18 LEU cc_start: 0.8727 (tp) cc_final: 0.7948 (pp) REVERT: y 24 GLU cc_start: 0.7790 (pm20) cc_final: 0.7370 (pm20) REVERT: y 26 PHE cc_start: 0.8800 (t80) cc_final: 0.7802 (t80) REVERT: y 29 ARG cc_start: 0.8799 (ttm170) cc_final: 0.8499 (ttp-170) REVERT: y 39 GLN cc_start: 0.8788 (pt0) cc_final: 0.8471 (pt0) REVERT: z 36 GLU cc_start: 0.8085 (tp30) cc_final: 0.7869 (tp30) REVERT: C 24 LYS cc_start: 0.8761 (ttpp) cc_final: 0.8506 (tttt) REVERT: C 36 LYS cc_start: 0.8158 (ttmt) cc_final: 0.7469 (ttmm) REVERT: C 47 ILE cc_start: 0.8894 (tp) cc_final: 0.8520 (tp) REVERT: D 35 ARG cc_start: 0.8400 (mtt90) cc_final: 0.7883 (mmm-85) REVERT: E 25 HIS cc_start: 0.8259 (OUTLIER) cc_final: 0.7413 (m170) REVERT: G 17 HIS cc_start: 0.6010 (m-70) cc_final: 0.5542 (m-70) REVERT: G 31 PHE cc_start: 0.8313 (t80) cc_final: 0.7996 (t80) REVERT: G 48 MET cc_start: 0.9215 (mmm) cc_final: 0.8899 (mmm) REVERT: G 68 PHE cc_start: 0.8150 (m-80) cc_final: 0.7716 (m-80) REVERT: G 80 LYS cc_start: 0.8565 (tmtt) cc_final: 0.8269 (tptp) REVERT: G 90 PHE cc_start: 0.8920 (p90) cc_final: 0.8345 (p90) REVERT: G 103 TRP cc_start: 0.8212 (t-100) cc_final: 0.7939 (t60) REVERT: G 112 ARG cc_start: 0.8838 (ttp-170) cc_final: 0.8571 (ttm110) REVERT: G 117 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8386 (tp30) REVERT: G 139 GLU cc_start: 0.8970 (tp30) cc_final: 0.8735 (tp30) REVERT: G 164 ASP cc_start: 0.7696 (t0) cc_final: 0.7095 (t0) REVERT: H 14 VAL cc_start: 0.8494 (m) cc_final: 0.8154 (p) REVERT: H 15 LYS cc_start: 0.8493 (mtpp) cc_final: 0.7892 (mtpp) REVERT: H 21 TRP cc_start: 0.7714 (p-90) cc_final: 0.7301 (p-90) REVERT: H 39 ARG cc_start: 0.8954 (ttm-80) cc_final: 0.8642 (mtt90) REVERT: H 117 ASP cc_start: 0.8975 (m-30) cc_final: 0.8650 (m-30) REVERT: H 129 PHE cc_start: 0.8935 (p90) cc_final: 0.8486 (p90) REVERT: H 131 ARG cc_start: 0.7295 (mtt180) cc_final: 0.6813 (mpt180) REVERT: H 141 MET cc_start: 0.8869 (mmm) cc_final: 0.8649 (mmm) REVERT: H 169 GLU cc_start: 0.8423 (tp30) cc_final: 0.8108 (tm-30) REVERT: H 184 ASN cc_start: 0.8449 (t0) cc_final: 0.8071 (t0) REVERT: I 46 ARG cc_start: 0.7807 (mmm160) cc_final: 0.6988 (mmm160) REVERT: I 69 ARG cc_start: 0.8580 (tpp80) cc_final: 0.8154 (tpp80) REVERT: I 72 ARG cc_start: 0.9346 (mtm180) cc_final: 0.8898 (mtm180) REVERT: I 73 ASN cc_start: 0.9253 (m-40) cc_final: 0.8709 (m110) REVERT: I 74 TYR cc_start: 0.8783 (m-10) cc_final: 0.8569 (m-10) REVERT: I 77 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8161 (mt-10) REVERT: I 103 ARG cc_start: 0.8613 (mmt180) cc_final: 0.8388 (tpt-90) REVERT: I 104 MET cc_start: 0.8797 (tpp) cc_final: 0.8329 (tpt) REVERT: J 30 PHE cc_start: 0.8289 (m-10) cc_final: 0.7814 (m-10) REVERT: J 60 GLN cc_start: 0.9043 (tt0) cc_final: 0.8624 (tt0) REVERT: J 64 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8212 (mp0) REVERT: J 70 MET cc_start: 0.8060 (ttm) cc_final: 0.7663 (ttm) REVERT: J 96 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.8276 (mt0) REVERT: J 111 ARG cc_start: 0.6915 (ttm-80) cc_final: 0.6528 (mtp85) REVERT: J 155 LYS cc_start: 0.9014 (ptmt) cc_final: 0.8498 (pttp) REVERT: K 1 MET cc_start: 0.6214 (mtm) cc_final: 0.5995 (mtt) REVERT: K 44 ARG cc_start: 0.8574 (ttp-110) cc_final: 0.8135 (ptm160) REVERT: K 69 GLU cc_start: 0.8985 (pm20) cc_final: 0.8741 (pm20) REVERT: L 61 PHE cc_start: 0.8870 (t80) cc_final: 0.8521 (t80) REVERT: L 108 ARG cc_start: 0.8796 (mmt90) cc_final: 0.8572 (mmt90) REVERT: L 115 MET cc_start: 0.8346 (tpt) cc_final: 0.8073 (tpt) REVERT: L 143 MET cc_start: 0.9038 (mmp) cc_final: 0.8783 (mmp) REVERT: M 30 LYS cc_start: 0.9065 (ttpt) cc_final: 0.8831 (pttm) REVERT: M 51 GLU cc_start: 0.8274 (tm-30) cc_final: 0.8042 (tm-30) REVERT: M 65 PHE cc_start: 0.7897 (t80) cc_final: 0.7354 (t80) REVERT: M 87 ARG cc_start: 0.8876 (mmt90) cc_final: 0.8427 (mmt90) REVERT: M 126 CYS cc_start: 0.8301 (m) cc_final: 0.7990 (t) REVERT: N 5 TYR cc_start: 0.8187 (m-10) cc_final: 0.7815 (m-10) REVERT: N 8 THR cc_start: 0.9007 (p) cc_final: 0.8689 (m) REVERT: N 19 PHE cc_start: 0.7501 (m-80) cc_final: 0.7169 (m-80) REVERT: N 74 GLN cc_start: 0.7897 (mt0) cc_final: 0.7222 (mp10) REVERT: N 87 MET cc_start: 0.8557 (pmm) cc_final: 0.8267 (pmm) REVERT: N 129 ARG cc_start: 0.7754 (ptp90) cc_final: 0.7442 (ptp90) REVERT: O 42 LEU cc_start: 0.8700 (tp) cc_final: 0.8263 (tp) REVERT: O 46 LYS cc_start: 0.6678 (mtmt) cc_final: 0.6464 (mtpp) REVERT: O 56 HIS cc_start: 0.7652 (OUTLIER) cc_final: 0.6453 (t-90) REVERT: O 88 MET cc_start: 0.9348 (mmm) cc_final: 0.9109 (mmm) REVERT: P 67 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8254 (mm-30) REVERT: P 68 ARG cc_start: 0.8240 (mmt180) cc_final: 0.7657 (mmt-90) REVERT: P 92 ARG cc_start: 0.7479 (ptm160) cc_final: 0.7125 (ptm160) REVERT: P 93 GLU cc_start: 0.9021 (tp30) cc_final: 0.8625 (tp30) REVERT: Q 2 THR cc_start: 0.8318 (OUTLIER) cc_final: 0.8030 (p) REVERT: Q 48 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.7747 (tt) REVERT: Q 69 GLU cc_start: 0.6916 (mp0) cc_final: 0.6558 (mp0) REVERT: Q 88 ASP cc_start: 0.7960 (m-30) cc_final: 0.7574 (m-30) REVERT: R 70 ARG cc_start: 0.8810 (ptp90) cc_final: 0.8344 (ptm160) REVERT: R 104 ASN cc_start: 0.7084 (OUTLIER) cc_final: 0.6602 (t0) REVERT: T 57 ARG cc_start: 0.8897 (ttt-90) cc_final: 0.8661 (tmm-80) REVERT: T 88 ARG cc_start: 0.5878 (OUTLIER) cc_final: 0.5554 (tpt170) REVERT: U 13 LYS cc_start: 0.7138 (mmtt) cc_final: 0.6559 (mmtt) REVERT: U 17 TYR cc_start: 0.8754 (m-80) cc_final: 0.8349 (m-80) REVERT: U 77 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8233 (mp0) REVERT: V 17 GLU cc_start: 0.7732 (tt0) cc_final: 0.7447 (tt0) REVERT: V 56 ASP cc_start: 0.7708 (p0) cc_final: 0.7268 (p0) REVERT: V 78 VAL cc_start: 0.7138 (m) cc_final: 0.6872 (p) REVERT: W 30 ASN cc_start: 0.9332 (t0) cc_final: 0.9034 (t0) REVERT: W 47 ARG cc_start: 0.8331 (ttt180) cc_final: 0.8088 (mmm-85) REVERT: W 53 GLN cc_start: 0.8873 (mt0) cc_final: 0.8529 (mt0) REVERT: X 33 TRP cc_start: 0.7142 (m-90) cc_final: 0.6859 (m-90) REVERT: X 40 PHE cc_start: 0.8803 (t80) cc_final: 0.8364 (t80) REVERT: X 46 LEU cc_start: 0.9059 (mm) cc_final: 0.8473 (tp) REVERT: Y 24 ARG cc_start: 0.8239 (mtm180) cc_final: 0.7815 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8777 (tp-100) cc_final: 0.8455 (tp40) REVERT: Y 51 ASN cc_start: 0.9231 (m-40) cc_final: 0.8951 (m-40) REVERT: Y 53 MET cc_start: 0.8647 (ppp) cc_final: 0.8427 (tmm) REVERT: Y 67 HIS cc_start: 0.8371 (t70) cc_final: 0.7852 (t70) REVERT: Y 69 ASN cc_start: 0.8047 (m-40) cc_final: 0.7730 (m-40) REVERT: Z 7 GLU cc_start: 0.6053 (mm-30) cc_final: 0.5051 (mt-10) REVERT: Z 10 PRO cc_start: 0.7279 (Cg_exo) cc_final: 0.7061 (Cg_exo) REVERT: Z 37 TYR cc_start: 0.6708 (OUTLIER) cc_final: 0.5599 (m-80) REVERT: Z 43 GLU cc_start: 0.8784 (tp30) cc_final: 0.8568 (tp30) REVERT: Z 45 LYS cc_start: 0.9136 (mmmt) cc_final: 0.8876 (mmmt) REVERT: a 218 MET cc_start: 0.5588 (mtp) cc_final: 0.4493 (mmm) outliers start: 391 outliers final: 282 residues processed: 1881 average time/residue: 1.3684 time to fit residues: 4432.1544 Evaluate side-chains 1928 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1623 time to evaluate : 6.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 14 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 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 161 MET Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 19 PHE Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 25 LEU 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 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 30 SER Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 82 HIS Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 2 GLU Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 5 MET Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 82 HIS Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 9 MET Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 119 LYS Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 343 optimal weight: 5.9990 chunk 920 optimal weight: 20.0000 chunk 201 optimal weight: 3.9990 chunk 599 optimal weight: 30.0000 chunk 252 optimal weight: 0.0870 chunk 1022 optimal weight: 20.0000 chunk 848 optimal weight: 10.0000 chunk 473 optimal weight: 3.9990 chunk 85 optimal weight: 20.0000 chunk 338 optimal weight: 40.0000 chunk 536 optimal weight: 9.9990 overall best weight: 4.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: d 41 GLN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN k 82 ASN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 65 ASN q 43 GLN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 HIS ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN y 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN N 4 GLN ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.4572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 163219 Z= 0.261 Angle : 0.651 14.564 244202 Z= 0.333 Chirality : 0.037 0.389 31236 Planarity : 0.005 0.058 13084 Dihedral : 23.356 177.976 81772 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 19.78 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.60 % Favored : 90.20 % Rotamer: Outliers : 7.46 % Allowed : 25.61 % Favored : 66.94 % 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: -2.36 (0.10), residues: 5919 helix: -0.40 (0.12), residues: 1825 sheet: -1.80 (0.16), residues: 970 loop : -2.24 (0.11), residues: 3124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 200 HIS 0.011 0.001 HIS Z 55 PHE 0.049 0.002 PHE g 46 TYR 0.041 0.002 TYR K 4 ARG 0.010 0.001 ARG m 16 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1682 time to evaluate : 8.109 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 82 TYR cc_start: 0.8096 (t80) cc_final: 0.7706 (t80) REVERT: b 114 GLN cc_start: 0.7431 (tm-30) cc_final: 0.7181 (tm-30) REVERT: b 144 GLU cc_start: 0.6810 (mt-10) cc_final: 0.6530 (mt-10) REVERT: b 145 MET cc_start: 0.8271 (mmm) cc_final: 0.7991 (mmm) REVERT: b 149 LYS cc_start: 0.9105 (tptm) cc_final: 0.8788 (tppp) REVERT: b 172 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8672 (p) REVERT: b 188 ARG cc_start: 0.8292 (mmm-85) cc_final: 0.7596 (mmm-85) REVERT: c 1 MET cc_start: 0.6921 (ptm) cc_final: 0.6502 (mmm) REVERT: c 90 PHE cc_start: 0.8932 (m-80) cc_final: 0.8102 (m-80) REVERT: c 165 MET cc_start: 0.7661 (ttm) cc_final: 0.7364 (mtt) REVERT: d 30 GLN cc_start: 0.9234 (tp40) cc_final: 0.8895 (tm-30) REVERT: d 106 LYS cc_start: 0.9188 (mtpt) cc_final: 0.8933 (mtpp) REVERT: d 111 GLU cc_start: 0.8904 (tp30) cc_final: 0.8415 (tp30) REVERT: d 137 LYS cc_start: 0.8571 (tttt) cc_final: 0.8255 (ttmt) REVERT: d 143 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8847 (mm) REVERT: d 188 MET cc_start: 0.8765 (mmm) cc_final: 0.8370 (mmm) REVERT: d 195 GLN cc_start: 0.8821 (mt0) cc_final: 0.8608 (tt0) REVERT: e 9 ASP cc_start: 0.8956 (m-30) cc_final: 0.8695 (t70) REVERT: e 95 MET cc_start: 0.8167 (ptm) cc_final: 0.7360 (ptm) REVERT: f 37 ASN cc_start: 0.6750 (t0) cc_final: 0.6516 (t0) REVERT: f 54 ARG cc_start: 0.7657 (mtp85) cc_final: 0.7076 (mtp85) REVERT: f 57 TYR cc_start: 0.8366 (m-80) cc_final: 0.7762 (m-80) REVERT: f 72 ASN cc_start: 0.8921 (t0) cc_final: 0.8704 (t0) REVERT: f 129 GLU cc_start: 0.8257 (tp30) cc_final: 0.8013 (tp30) REVERT: f 130 ILE cc_start: 0.8731 (mt) cc_final: 0.8452 (mp) REVERT: f 131 VAL cc_start: 0.8689 (t) cc_final: 0.8408 (p) REVERT: f 142 GLN cc_start: 0.9012 (tp40) cc_final: 0.8570 (tp40) REVERT: f 146 ASP cc_start: 0.8330 (m-30) cc_final: 0.7782 (m-30) REVERT: f 154 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8996 (tm-30) REVERT: f 172 GLU cc_start: 0.7321 (tm-30) cc_final: 0.6761 (tm-30) REVERT: f 175 LYS cc_start: 0.6876 (mttm) cc_final: 0.5734 (tptp) REVERT: g 119 ASN cc_start: 0.4344 (OUTLIER) cc_final: 0.3849 (p0) REVERT: i 11 GLN cc_start: 0.3638 (OUTLIER) cc_final: 0.3250 (mp10) REVERT: j 31 GLU cc_start: 0.8368 (tp30) cc_final: 0.8061 (tp30) REVERT: j 54 ILE cc_start: 0.9315 (mm) cc_final: 0.9034 (mm) REVERT: j 75 TYR cc_start: 0.9065 (m-80) cc_final: 0.8701 (m-80) REVERT: j 95 ARG cc_start: 0.8379 (OUTLIER) cc_final: 0.7793 (ttm170) REVERT: k 25 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8520 (pp) REVERT: k 70 ARG cc_start: 0.8332 (mtp85) cc_final: 0.7999 (ttm110) REVERT: k 77 ILE cc_start: 0.8926 (OUTLIER) cc_final: 0.8440 (mp) REVERT: k 82 ASN cc_start: 0.7761 (m-40) cc_final: 0.7169 (m110) REVERT: k 113 MET cc_start: 0.6904 (mmp) cc_final: 0.6439 (ppp) REVERT: k 118 LEU cc_start: 0.9151 (mt) cc_final: 0.8878 (mt) REVERT: l 73 ILE cc_start: 0.9030 (pt) cc_final: 0.8561 (mp) REVERT: l 142 ILE cc_start: 0.8168 (mt) cc_final: 0.7850 (mt) REVERT: l 143 GLU cc_start: 0.7358 (mp0) cc_final: 0.6819 (mp0) REVERT: m 31 PHE cc_start: 0.8224 (m-80) cc_final: 0.7965 (m-10) REVERT: m 47 GLU cc_start: 0.8612 (tm-30) cc_final: 0.7867 (tm-30) REVERT: m 110 GLU cc_start: 0.8811 (tm-30) cc_final: 0.8368 (tm-30) REVERT: m 115 GLU cc_start: 0.8211 (tt0) cc_final: 0.7826 (tm-30) REVERT: n 42 LYS cc_start: 0.9203 (mttm) cc_final: 0.8881 (mttp) REVERT: n 58 ASP cc_start: 0.7892 (t70) cc_final: 0.7530 (m-30) REVERT: o 7 ARG cc_start: 0.8237 (ttm110) cc_final: 0.7871 (ttm-80) REVERT: o 16 ARG cc_start: 0.9053 (tpp80) cc_final: 0.8590 (tpp80) REVERT: o 19 GLN cc_start: 0.8848 (pp30) cc_final: 0.8484 (pp30) REVERT: o 53 THR cc_start: 0.8779 (OUTLIER) cc_final: 0.8398 (p) REVERT: o 89 ASP cc_start: 0.8425 (t0) cc_final: 0.8112 (t0) REVERT: o 97 PHE cc_start: 0.8437 (m-80) cc_final: 0.7992 (m-10) REVERT: o 112 GLU cc_start: 0.8956 (tm-30) cc_final: 0.8711 (tm-30) REVERT: q 19 GLN cc_start: 0.8385 (OUTLIER) cc_final: 0.8100 (mp10) REVERT: q 23 TYR cc_start: 0.9021 (m-10) cc_final: 0.8256 (m-80) REVERT: q 51 GLN cc_start: 0.8443 (tt0) cc_final: 0.8187 (tt0) REVERT: r 13 ARG cc_start: 0.8308 (tmm-80) cc_final: 0.7323 (ttp80) REVERT: r 62 GLU cc_start: 0.8715 (mm-30) cc_final: 0.8350 (mp0) REVERT: r 95 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7887 (m-30) REVERT: s 74 ILE cc_start: 0.9065 (tt) cc_final: 0.8825 (tp) REVERT: s 88 ARG cc_start: 0.8774 (mmm-85) cc_final: 0.8279 (mmt90) REVERT: s 109 ASP cc_start: 0.8104 (p0) cc_final: 0.7687 (p0) REVERT: t 8 LEU cc_start: 0.8674 (tp) cc_final: 0.8347 (tp) REVERT: t 11 LEU cc_start: 0.9097 (mp) cc_final: 0.8674 (tt) REVERT: t 18 GLU cc_start: 0.8692 (mm-30) cc_final: 0.8160 (pm20) REVERT: t 59 ASN cc_start: 0.8759 (m110) cc_final: 0.8367 (m-40) REVERT: t 69 ARG cc_start: 0.9088 (tpp80) cc_final: 0.8557 (tpp80) REVERT: t 73 ARG cc_start: 0.6844 (mpp-170) cc_final: 0.6483 (mpp-170) REVERT: t 89 GLU cc_start: 0.7863 (mp0) cc_final: 0.7515 (mp0) REVERT: u 78 LYS cc_start: 0.8501 (pttp) cc_final: 0.7782 (mptt) REVERT: v 38 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8630 (tt) REVERT: v 41 GLU cc_start: 0.6865 (tp30) cc_final: 0.6627 (tp30) REVERT: v 48 MET cc_start: 0.9147 (tpt) cc_final: 0.8811 (tpp) REVERT: v 82 TYR cc_start: 0.9143 (p90) cc_final: 0.8876 (p90) REVERT: v 93 ARG cc_start: 0.8406 (ttm110) cc_final: 0.8180 (ttp-170) REVERT: x 43 LYS cc_start: 0.9273 (mttt) cc_final: 0.9007 (mmmm) REVERT: x 69 GLU cc_start: 0.7513 (tm-30) cc_final: 0.7006 (tm-30) REVERT: y 1 MET cc_start: 0.5922 (ttm) cc_final: 0.5670 (ttm) REVERT: y 6 LEU cc_start: 0.7206 (OUTLIER) cc_final: 0.6800 (tt) REVERT: y 12 GLU cc_start: 0.8497 (tp30) cc_final: 0.7993 (tm-30) REVERT: y 13 GLU cc_start: 0.8898 (mt-10) cc_final: 0.8226 (mm-30) REVERT: y 18 LEU cc_start: 0.8801 (tp) cc_final: 0.8040 (pp) REVERT: y 24 GLU cc_start: 0.7807 (pm20) cc_final: 0.7477 (pm20) REVERT: y 26 PHE cc_start: 0.8708 (t80) cc_final: 0.8332 (t80) REVERT: y 29 ARG cc_start: 0.8822 (ttm170) cc_final: 0.8466 (ttp-170) REVERT: y 39 GLN cc_start: 0.8767 (pt0) cc_final: 0.8498 (pt0) REVERT: B 52 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8118 (ttmm) REVERT: C 24 LYS cc_start: 0.8757 (ttpp) cc_final: 0.8493 (tttt) REVERT: C 36 LYS cc_start: 0.8262 (ttmt) cc_final: 0.7550 (ttmm) REVERT: C 47 ILE cc_start: 0.8857 (tp) cc_final: 0.8411 (tp) REVERT: D 16 HIS cc_start: 0.8795 (OUTLIER) cc_final: 0.8440 (m-70) REVERT: D 35 ARG cc_start: 0.8401 (mtt90) cc_final: 0.7874 (mtt-85) REVERT: E 25 HIS cc_start: 0.8336 (OUTLIER) cc_final: 0.7447 (m170) REVERT: E 39 ARG cc_start: 0.8417 (ttt180) cc_final: 0.8141 (ttt180) REVERT: F 9 LYS cc_start: 0.8830 (mtmm) cc_final: 0.8507 (ptpp) REVERT: G 17 HIS cc_start: 0.6453 (m-70) cc_final: 0.6001 (m-70) REVERT: G 31 PHE cc_start: 0.8304 (t80) cc_final: 0.7971 (t80) REVERT: G 48 MET cc_start: 0.9205 (mmm) cc_final: 0.8888 (mmm) REVERT: G 68 PHE cc_start: 0.8220 (m-80) cc_final: 0.7777 (m-80) REVERT: G 80 LYS cc_start: 0.8542 (tmtt) cc_final: 0.8248 (tptp) REVERT: G 90 PHE cc_start: 0.8909 (p90) cc_final: 0.8283 (p90) REVERT: G 112 ARG cc_start: 0.8825 (ttp-170) cc_final: 0.8561 (ttm110) REVERT: G 117 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8402 (tp30) REVERT: G 139 GLU cc_start: 0.8898 (tp30) cc_final: 0.8688 (tp30) REVERT: G 164 ASP cc_start: 0.7624 (t0) cc_final: 0.6732 (t0) REVERT: G 168 GLU cc_start: 0.5628 (mp0) cc_final: 0.5397 (mp0) REVERT: H 14 VAL cc_start: 0.8482 (m) cc_final: 0.8139 (p) REVERT: H 15 LYS cc_start: 0.8499 (mtpp) cc_final: 0.7884 (mtpp) REVERT: H 21 TRP cc_start: 0.7829 (p-90) cc_final: 0.7461 (p-90) REVERT: H 39 ARG cc_start: 0.8944 (ttm-80) cc_final: 0.8671 (mmt90) REVERT: H 117 ASP cc_start: 0.8968 (m-30) cc_final: 0.8638 (m-30) REVERT: H 129 PHE cc_start: 0.8927 (p90) cc_final: 0.8465 (p90) REVERT: H 131 ARG cc_start: 0.7056 (mtt180) cc_final: 0.6635 (mpt180) REVERT: H 141 MET cc_start: 0.8858 (mmm) cc_final: 0.8652 (mmm) REVERT: H 169 GLU cc_start: 0.8382 (tp30) cc_final: 0.8082 (tm-30) REVERT: H 184 ASN cc_start: 0.8449 (t0) cc_final: 0.8079 (t0) REVERT: I 46 ARG cc_start: 0.7799 (mmm160) cc_final: 0.6985 (mmm160) REVERT: I 69 ARG cc_start: 0.8472 (tpp80) cc_final: 0.8152 (tpp80) REVERT: I 72 ARG cc_start: 0.9284 (mtm180) cc_final: 0.8954 (mtm180) REVERT: I 73 ASN cc_start: 0.9249 (m-40) cc_final: 0.8683 (m110) REVERT: I 74 TYR cc_start: 0.8803 (m-10) cc_final: 0.8583 (m-10) REVERT: I 77 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8204 (mt-10) REVERT: I 103 ARG cc_start: 0.8613 (mmt180) cc_final: 0.8358 (tpt-90) REVERT: J 30 PHE cc_start: 0.8256 (m-10) cc_final: 0.7870 (m-10) REVERT: J 63 MET cc_start: 0.8929 (tmm) cc_final: 0.8473 (ttp) REVERT: J 64 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8412 (mt-10) REVERT: J 70 MET cc_start: 0.8040 (ttm) cc_final: 0.7628 (ttm) REVERT: J 96 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8363 (mt0) REVERT: J 111 ARG cc_start: 0.6886 (ttm-80) cc_final: 0.6445 (mtt90) REVERT: J 155 LYS cc_start: 0.9005 (ptmt) cc_final: 0.8456 (pttp) REVERT: K 44 ARG cc_start: 0.8549 (ttp-110) cc_final: 0.8133 (ptm160) REVERT: L 61 PHE cc_start: 0.8808 (t80) cc_final: 0.8474 (t80) REVERT: L 119 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8538 (pt) REVERT: M 51 GLU cc_start: 0.8213 (tm-30) cc_final: 0.7920 (tm-30) REVERT: M 87 ARG cc_start: 0.8886 (mmt90) cc_final: 0.8531 (mmt90) REVERT: M 126 CYS cc_start: 0.8298 (m) cc_final: 0.7661 (m) REVERT: N 5 TYR cc_start: 0.8215 (m-10) cc_final: 0.7823 (m-10) REVERT: N 8 THR cc_start: 0.8961 (p) cc_final: 0.8736 (m) REVERT: N 19 PHE cc_start: 0.7467 (m-80) cc_final: 0.7157 (m-80) REVERT: N 74 GLN cc_start: 0.7882 (mt0) cc_final: 0.7217 (mp10) REVERT: N 114 LYS cc_start: 0.9048 (mmtm) cc_final: 0.8826 (mmtm) REVERT: N 129 ARG cc_start: 0.7837 (ptp90) cc_final: 0.7617 (ptp90) REVERT: O 46 LYS cc_start: 0.6649 (mtmt) cc_final: 0.6379 (mtpp) REVERT: O 56 HIS cc_start: 0.7575 (OUTLIER) cc_final: 0.6406 (t-90) REVERT: O 88 MET cc_start: 0.9360 (mmm) cc_final: 0.9118 (mmm) REVERT: P 67 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8260 (mm-30) REVERT: P 68 ARG cc_start: 0.8095 (mmt180) cc_final: 0.7715 (mmt180) REVERT: P 93 GLU cc_start: 0.8990 (tp30) cc_final: 0.8769 (mm-30) REVERT: Q 2 THR cc_start: 0.8188 (OUTLIER) cc_final: 0.7804 (p) REVERT: Q 69 GLU cc_start: 0.6893 (mp0) cc_final: 0.6542 (mp0) REVERT: Q 88 ASP cc_start: 0.7923 (m-30) cc_final: 0.7545 (m-30) REVERT: R 80 MET cc_start: 0.8248 (tpp) cc_final: 0.7925 (tpt) REVERT: R 104 ASN cc_start: 0.6831 (m-40) cc_final: 0.6360 (t0) REVERT: S 48 GLN cc_start: 0.7549 (mp10) cc_final: 0.6776 (tm-30) REVERT: S 64 ARG cc_start: 0.8169 (mtp180) cc_final: 0.7775 (mtp180) REVERT: T 57 ARG cc_start: 0.8852 (ttt-90) cc_final: 0.8601 (tmm-80) REVERT: T 83 ARG cc_start: 0.7856 (mtp85) cc_final: 0.7568 (ttp-110) REVERT: U 13 LYS cc_start: 0.7112 (mmtt) cc_final: 0.6572 (mmtt) REVERT: U 17 TYR cc_start: 0.8768 (m-80) cc_final: 0.8429 (m-80) REVERT: U 77 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8259 (mp0) REVERT: V 56 ASP cc_start: 0.7693 (p0) cc_final: 0.7257 (p0) REVERT: V 78 VAL cc_start: 0.7075 (m) cc_final: 0.6837 (p) REVERT: W 30 ASN cc_start: 0.9323 (t0) cc_final: 0.8899 (t0) REVERT: W 47 ARG cc_start: 0.8301 (ttt180) cc_final: 0.8076 (mmm-85) REVERT: W 53 GLN cc_start: 0.8880 (mt0) cc_final: 0.8533 (mt0) REVERT: X 33 TRP cc_start: 0.7122 (m-90) cc_final: 0.6888 (m-90) REVERT: X 40 PHE cc_start: 0.8856 (t80) cc_final: 0.8423 (t80) REVERT: Y 24 ARG cc_start: 0.8188 (mtm180) cc_final: 0.7770 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8747 (tp-100) cc_final: 0.8372 (tp40) REVERT: Y 51 ASN cc_start: 0.9224 (m-40) cc_final: 0.8857 (m-40) REVERT: Y 67 HIS cc_start: 0.8417 (t70) cc_final: 0.8023 (t70) REVERT: Y 69 ASN cc_start: 0.7901 (m-40) cc_final: 0.7614 (m110) REVERT: Z 7 GLU cc_start: 0.6243 (mm-30) cc_final: 0.5237 (mt-10) REVERT: Z 33 ARG cc_start: 0.7049 (mmt-90) cc_final: 0.6788 (mmt-90) REVERT: Z 37 TYR cc_start: 0.6665 (OUTLIER) cc_final: 0.5545 (m-80) REVERT: Z 43 GLU cc_start: 0.8842 (tp30) cc_final: 0.8632 (tp30) REVERT: Z 45 LYS cc_start: 0.9141 (mmmt) cc_final: 0.8879 (mmmt) REVERT: Z 65 ARG cc_start: 0.8070 (ttp-110) cc_final: 0.7565 (ttp-110) REVERT: a 211 LYS cc_start: 0.5852 (tttm) cc_final: 0.5167 (ttpp) REVERT: a 218 MET cc_start: 0.5552 (mtp) cc_final: 0.4471 (mmm) outliers start: 366 outliers final: 282 residues processed: 1860 average time/residue: 1.3423 time to fit residues: 4286.3452 Evaluate side-chains 1915 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1613 time to evaluate : 6.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 25 LEU 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 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 70 GLN Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 82 HIS Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain D residue 6 GLN Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 16 HIS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 9 MET Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 119 LYS Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 65 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 986 optimal weight: 10.0000 chunk 115 optimal weight: 30.0000 chunk 582 optimal weight: 10.0000 chunk 746 optimal weight: 20.0000 chunk 578 optimal weight: 50.0000 chunk 860 optimal weight: 10.0000 chunk 571 optimal weight: 8.9990 chunk 1018 optimal weight: 10.0000 chunk 637 optimal weight: 10.0000 chunk 621 optimal weight: 20.0000 chunk 470 optimal weight: 30.0000 overall best weight: 9.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 67 HIS ** d 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 116 GLN ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 GLN q 80 ASN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 92 ASN ** u 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN N 4 GLN ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN P 14 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 0.5080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.168 163219 Z= 0.486 Angle : 0.850 14.438 244202 Z= 0.426 Chirality : 0.045 0.403 31236 Planarity : 0.006 0.070 13084 Dihedral : 23.637 179.988 81772 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 28.07 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.15 % Favored : 87.63 % Rotamer: Outliers : 8.58 % Allowed : 26.01 % Favored : 65.41 % Cbeta Deviations : 0.02 % 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: -2.76 (0.10), residues: 5919 helix: -0.79 (0.11), residues: 1830 sheet: -2.03 (0.16), residues: 999 loop : -2.45 (0.10), residues: 3090 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP G 95 HIS 0.034 0.002 HIS Z 55 PHE 0.039 0.003 PHE H 36 TYR 0.046 0.003 TYR K 4 ARG 0.014 0.001 ARG I 110 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2040 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 1619 time to evaluate : 6.236 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: b 82 TYR cc_start: 0.8296 (t80) cc_final: 0.7933 (t80) REVERT: b 114 GLN cc_start: 0.7559 (tm-30) cc_final: 0.7217 (tm-30) REVERT: b 149 LYS cc_start: 0.9141 (tptm) cc_final: 0.8744 (tppp) REVERT: b 172 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8580 (p) REVERT: b 175 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7844 (mm) REVERT: b 188 ARG cc_start: 0.8398 (mmm-85) cc_final: 0.7757 (mmm-85) REVERT: b 251 THR cc_start: 0.9130 (OUTLIER) cc_final: 0.8859 (p) REVERT: c 1 MET cc_start: 0.7374 (ptm) cc_final: 0.6803 (mmm) REVERT: c 36 GLN cc_start: 0.7747 (OUTLIER) cc_final: 0.7511 (pt0) REVERT: c 90 PHE cc_start: 0.8964 (m-80) cc_final: 0.8190 (m-80) REVERT: c 108 ASP cc_start: 0.6374 (m-30) cc_final: 0.4453 (m-30) REVERT: c 154 LYS cc_start: 0.8580 (pttt) cc_final: 0.8363 (pttt) REVERT: c 167 ASN cc_start: 0.8824 (t0) cc_final: 0.8601 (t0) REVERT: d 25 GLU cc_start: 0.8197 (tp30) cc_final: 0.7821 (tp30) REVERT: d 35 TYR cc_start: 0.8795 (t80) cc_final: 0.8549 (t80) REVERT: d 106 LYS cc_start: 0.9310 (mtpt) cc_final: 0.9059 (mtpp) REVERT: d 111 GLU cc_start: 0.8885 (tp30) cc_final: 0.8193 (tp30) REVERT: d 137 LYS cc_start: 0.8493 (tttt) cc_final: 0.8135 (ttmt) REVERT: d 143 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8897 (mm) REVERT: e 37 MET cc_start: 0.8231 (mmm) cc_final: 0.7323 (mtp) REVERT: e 82 TYR cc_start: 0.7838 (t80) cc_final: 0.7532 (t80) REVERT: e 95 MET cc_start: 0.8073 (ptm) cc_final: 0.7388 (ptm) REVERT: f 41 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7625 (tm-30) REVERT: f 54 ARG cc_start: 0.7817 (mtp85) cc_final: 0.7117 (mtp85) REVERT: f 57 TYR cc_start: 0.8412 (m-80) cc_final: 0.7652 (m-80) REVERT: f 130 ILE cc_start: 0.8804 (mt) cc_final: 0.8578 (mp) REVERT: f 146 ASP cc_start: 0.8433 (m-30) cc_final: 0.7949 (m-30) REVERT: f 172 GLU cc_start: 0.7158 (tm-30) cc_final: 0.6575 (tm-30) REVERT: f 175 LYS cc_start: 0.6857 (mttm) cc_final: 0.5795 (tptp) REVERT: g 33 GLN cc_start: 0.7854 (mt0) cc_final: 0.7472 (mt0) REVERT: h 1 MET cc_start: 0.5216 (mtt) cc_final: 0.4510 (mmt) REVERT: j 54 ILE cc_start: 0.9372 (mm) cc_final: 0.9068 (mm) REVERT: j 75 TYR cc_start: 0.9115 (m-80) cc_final: 0.8765 (m-80) REVERT: k 70 ARG cc_start: 0.8238 (mtp85) cc_final: 0.7932 (ttm-80) REVERT: k 77 ILE cc_start: 0.8893 (OUTLIER) cc_final: 0.8410 (mp) REVERT: k 113 MET cc_start: 0.7633 (mmp) cc_final: 0.6884 (ppp) REVERT: k 118 LEU cc_start: 0.9143 (mt) cc_final: 0.8914 (mp) REVERT: l 6 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8367 (tp) REVERT: l 69 ARG cc_start: 0.7595 (mtm-85) cc_final: 0.7146 (mtm-85) REVERT: l 142 ILE cc_start: 0.8204 (mt) cc_final: 0.7899 (mt) REVERT: l 143 GLU cc_start: 0.7399 (mp0) cc_final: 0.6867 (mp0) REVERT: m 31 PHE cc_start: 0.8430 (m-80) cc_final: 0.8155 (m-80) REVERT: m 47 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8216 (tm-30) REVERT: m 110 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8431 (tm-30) REVERT: n 42 LYS cc_start: 0.9288 (mttm) cc_final: 0.9012 (mttp) REVERT: n 58 ASP cc_start: 0.7981 (t70) cc_final: 0.7620 (m-30) REVERT: o 7 ARG cc_start: 0.8377 (ttm110) cc_final: 0.7909 (ttm-80) REVERT: o 19 GLN cc_start: 0.8954 (pp30) cc_final: 0.8509 (pp30) REVERT: o 53 THR cc_start: 0.8654 (OUTLIER) cc_final: 0.8289 (p) REVERT: o 64 TYR cc_start: 0.7186 (t80) cc_final: 0.6949 (t80) REVERT: o 89 ASP cc_start: 0.8419 (t0) cc_final: 0.8134 (t0) REVERT: o 97 PHE cc_start: 0.8469 (m-80) cc_final: 0.8051 (m-10) REVERT: o 112 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8753 (tm-30) REVERT: q 19 GLN cc_start: 0.8476 (OUTLIER) cc_final: 0.8110 (mp10) REVERT: q 51 GLN cc_start: 0.8537 (tt0) cc_final: 0.8317 (tt0) REVERT: r 13 ARG cc_start: 0.8289 (tmm-80) cc_final: 0.7439 (ttp80) REVERT: r 21 ARG cc_start: 0.8829 (mmm-85) cc_final: 0.8223 (mmt90) REVERT: r 60 LYS cc_start: 0.8799 (mmtp) cc_final: 0.8520 (mmtm) REVERT: r 62 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8389 (mp0) REVERT: r 95 ASP cc_start: 0.8155 (OUTLIER) cc_final: 0.7419 (m-30) REVERT: s 66 ILE cc_start: 0.8944 (mm) cc_final: 0.8741 (mm) REVERT: s 109 ASP cc_start: 0.8187 (p0) cc_final: 0.7767 (p0) REVERT: t 8 LEU cc_start: 0.8567 (tp) cc_final: 0.8219 (tp) REVERT: t 11 LEU cc_start: 0.9021 (mp) cc_final: 0.8764 (tt) REVERT: t 59 ASN cc_start: 0.8906 (m110) cc_final: 0.8397 (m-40) REVERT: t 69 ARG cc_start: 0.9131 (tpp80) cc_final: 0.8727 (tpp80) REVERT: t 73 ARG cc_start: 0.6737 (mpp-170) cc_final: 0.6314 (mpp-170) REVERT: t 89 GLU cc_start: 0.8119 (mp0) cc_final: 0.7894 (mp0) REVERT: v 71 LYS cc_start: 0.8731 (mmtp) cc_final: 0.8426 (mmtm) REVERT: v 73 LYS cc_start: 0.7419 (mmtt) cc_final: 0.7090 (mmmt) REVERT: v 82 TYR cc_start: 0.9248 (p90) cc_final: 0.8760 (p90) REVERT: x 43 LYS cc_start: 0.9300 (mttt) cc_final: 0.9033 (mmmm) REVERT: x 53 LYS cc_start: 0.8289 (ttpt) cc_final: 0.7579 (ttmt) REVERT: x 69 GLU cc_start: 0.7503 (tm-30) cc_final: 0.7073 (tm-30) REVERT: y 6 LEU cc_start: 0.7383 (OUTLIER) cc_final: 0.6906 (tt) REVERT: y 18 LEU cc_start: 0.8771 (tp) cc_final: 0.7955 (pp) REVERT: y 20 ASN cc_start: 0.8705 (m110) cc_final: 0.8456 (m110) REVERT: y 26 PHE cc_start: 0.8889 (t80) cc_final: 0.8148 (t80) REVERT: y 29 ARG cc_start: 0.8834 (ttm170) cc_final: 0.8548 (ttp-170) REVERT: B 38 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8944 (mt) REVERT: B 52 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8204 (ttmm) REVERT: C 9 LYS cc_start: 0.7423 (ttmt) cc_final: 0.7095 (ttpt) REVERT: D 16 HIS cc_start: 0.8955 (OUTLIER) cc_final: 0.8723 (m-70) REVERT: E 25 HIS cc_start: 0.8293 (OUTLIER) cc_final: 0.7493 (m170) REVERT: F 9 LYS cc_start: 0.8899 (mtmm) cc_final: 0.8568 (ptpp) REVERT: G 26 MET cc_start: 0.8254 (mmp) cc_final: 0.7941 (mmp) REVERT: G 31 PHE cc_start: 0.8338 (t80) cc_final: 0.7970 (t80) REVERT: G 48 MET cc_start: 0.9185 (mmm) cc_final: 0.8880 (mmm) REVERT: G 68 PHE cc_start: 0.8234 (m-80) cc_final: 0.7716 (m-80) REVERT: G 80 LYS cc_start: 0.8565 (tmtt) cc_final: 0.8358 (tptp) REVERT: G 90 PHE cc_start: 0.8963 (p90) cc_final: 0.8388 (p90) REVERT: G 103 TRP cc_start: 0.8323 (t-100) cc_final: 0.7991 (t60) REVERT: G 112 ARG cc_start: 0.8870 (ttp-170) cc_final: 0.8567 (ttm110) REVERT: G 139 GLU cc_start: 0.9067 (tp30) cc_final: 0.8865 (tp30) REVERT: G 164 ASP cc_start: 0.7724 (t0) cc_final: 0.7173 (t0) REVERT: H 14 VAL cc_start: 0.8512 (m) cc_final: 0.8160 (p) REVERT: H 15 LYS cc_start: 0.8524 (mtpp) cc_final: 0.7884 (mtpp) REVERT: H 21 TRP cc_start: 0.7930 (p-90) cc_final: 0.7612 (p-90) REVERT: H 39 ARG cc_start: 0.9083 (ttm-80) cc_final: 0.8798 (mmt90) REVERT: H 113 LYS cc_start: 0.8442 (tptt) cc_final: 0.7872 (tppt) REVERT: H 114 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8767 (mm) REVERT: H 117 ASP cc_start: 0.9014 (m-30) cc_final: 0.8677 (m-30) REVERT: H 129 PHE cc_start: 0.8949 (p90) cc_final: 0.8347 (p90) REVERT: H 131 ARG cc_start: 0.7164 (mtt180) cc_final: 0.6626 (mpt180) REVERT: H 141 MET cc_start: 0.8853 (mmm) cc_final: 0.8632 (mmm) REVERT: H 169 GLU cc_start: 0.8446 (tp30) cc_final: 0.8097 (tm-30) REVERT: H 184 ASN cc_start: 0.8474 (t0) cc_final: 0.7972 (t0) REVERT: H 202 PHE cc_start: 0.7046 (OUTLIER) cc_final: 0.6120 (t80) REVERT: I 46 ARG cc_start: 0.8077 (mmm160) cc_final: 0.7237 (mmm160) REVERT: I 73 ASN cc_start: 0.9232 (m-40) cc_final: 0.8608 (m110) REVERT: I 77 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8310 (mt-10) REVERT: I 103 ARG cc_start: 0.8687 (mmt180) cc_final: 0.8333 (tpt-90) REVERT: J 64 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8428 (mt-10) REVERT: J 70 MET cc_start: 0.8073 (ttm) cc_final: 0.7465 (ttm) REVERT: J 96 GLN cc_start: 0.8637 (OUTLIER) cc_final: 0.8303 (mt0) REVERT: J 111 ARG cc_start: 0.7107 (ttm-80) cc_final: 0.6681 (mtp85) REVERT: J 121 ASN cc_start: 0.7982 (OUTLIER) cc_final: 0.7733 (p0) REVERT: J 155 LYS cc_start: 0.8908 (ptmt) cc_final: 0.8467 (pttp) REVERT: K 44 ARG cc_start: 0.8683 (ttp-110) cc_final: 0.8417 (ptm160) REVERT: K 98 GLU cc_start: 0.6809 (pp20) cc_final: 0.6580 (pm20) REVERT: L 61 PHE cc_start: 0.8776 (t80) cc_final: 0.8471 (t80) REVERT: L 108 ARG cc_start: 0.8757 (mmt90) cc_final: 0.8531 (mmm-85) REVERT: L 150 PHE cc_start: 0.7607 (m-80) cc_final: 0.5205 (m-80) REVERT: M 51 GLU cc_start: 0.8343 (tm-30) cc_final: 0.8053 (tm-30) REVERT: M 65 PHE cc_start: 0.7655 (t80) cc_final: 0.7272 (t80) REVERT: M 87 ARG cc_start: 0.8943 (mmt90) cc_final: 0.8586 (mmt90) REVERT: M 126 CYS cc_start: 0.8242 (m) cc_final: 0.7927 (t) REVERT: N 5 TYR cc_start: 0.8144 (m-10) cc_final: 0.7843 (m-10) REVERT: N 19 PHE cc_start: 0.7488 (m-80) cc_final: 0.7060 (m-80) REVERT: N 45 MET cc_start: 0.8439 (ppp) cc_final: 0.8187 (ppp) REVERT: N 74 GLN cc_start: 0.7920 (mt0) cc_final: 0.7332 (mp10) REVERT: N 114 LYS cc_start: 0.9110 (mmtm) cc_final: 0.8855 (mmtm) REVERT: N 128 LYS cc_start: 0.7944 (tppt) cc_final: 0.7662 (tppt) REVERT: O 42 LEU cc_start: 0.8165 (tp) cc_final: 0.7669 (tp) REVERT: O 46 LYS cc_start: 0.6895 (mtmt) cc_final: 0.6650 (mtpp) REVERT: O 56 HIS cc_start: 0.7601 (OUTLIER) cc_final: 0.6382 (t-90) REVERT: O 64 GLN cc_start: 0.8523 (OUTLIER) cc_final: 0.7739 (mm110) REVERT: O 88 MET cc_start: 0.9395 (mmm) cc_final: 0.9149 (mmm) REVERT: P 36 ARG cc_start: 0.8709 (tpp80) cc_final: 0.7633 (ttp80) REVERT: P 67 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8263 (mm-30) REVERT: P 68 ARG cc_start: 0.8187 (mmt180) cc_final: 0.7808 (mmt180) REVERT: P 78 ILE cc_start: 0.8730 (OUTLIER) cc_final: 0.8386 (tp) REVERT: P 93 GLU cc_start: 0.9010 (tp30) cc_final: 0.8757 (mm-30) REVERT: Q 88 ASP cc_start: 0.8038 (m-30) cc_final: 0.7801 (m-30) REVERT: R 12 LYS cc_start: 0.8747 (mttt) cc_final: 0.8384 (ttpt) REVERT: R 70 ARG cc_start: 0.8908 (ptp90) cc_final: 0.8171 (ptm160) REVERT: R 80 MET cc_start: 0.8299 (tpp) cc_final: 0.7820 (tpt) REVERT: R 104 ASN cc_start: 0.6808 (t0) cc_final: 0.6469 (t0) REVERT: S 48 GLN cc_start: 0.7528 (mp10) cc_final: 0.7008 (tm-30) REVERT: T 57 ARG cc_start: 0.9057 (ttt-90) cc_final: 0.8735 (tmm-80) REVERT: T 79 GLN cc_start: 0.9387 (tp-100) cc_final: 0.7360 (tp-100) REVERT: T 83 ARG cc_start: 0.7954 (mtp85) cc_final: 0.7308 (mtt-85) REVERT: T 88 ARG cc_start: 0.6078 (OUTLIER) cc_final: 0.5208 (mmm-85) REVERT: U 13 LYS cc_start: 0.7298 (mmtt) cc_final: 0.6729 (mmtt) REVERT: U 77 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8235 (mt-10) REVERT: V 17 GLU cc_start: 0.7749 (tt0) cc_final: 0.7317 (tt0) REVERT: V 49 ASN cc_start: 0.8691 (p0) cc_final: 0.8469 (p0) REVERT: V 78 VAL cc_start: 0.7386 (m) cc_final: 0.7091 (p) REVERT: W 30 ASN cc_start: 0.9303 (t0) cc_final: 0.8892 (t0) REVERT: W 31 TYR cc_start: 0.8672 (m-10) cc_final: 0.8410 (m-10) REVERT: W 47 ARG cc_start: 0.8484 (ttt180) cc_final: 0.8221 (mmm-85) REVERT: W 53 GLN cc_start: 0.8839 (mt0) cc_final: 0.8150 (mt0) REVERT: X 40 PHE cc_start: 0.8847 (t80) cc_final: 0.8415 (t80) REVERT: Y 24 ARG cc_start: 0.8279 (mtm180) cc_final: 0.7904 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8762 (tp-100) cc_final: 0.8282 (tp-100) REVERT: Y 51 ASN cc_start: 0.9264 (m-40) cc_final: 0.8769 (m-40) REVERT: Y 53 MET cc_start: 0.8821 (ppp) cc_final: 0.8506 (tmm) REVERT: Z 7 GLU cc_start: 0.6410 (mm-30) cc_final: 0.5477 (mt-10) REVERT: Z 37 TYR cc_start: 0.6979 (OUTLIER) cc_final: 0.5944 (m-80) REVERT: Z 45 LYS cc_start: 0.9169 (mmmt) cc_final: 0.8883 (mmmt) REVERT: Z 55 HIS cc_start: 0.8892 (OUTLIER) cc_final: 0.8510 (p-80) REVERT: a 211 LYS cc_start: 0.5707 (tttm) cc_final: 0.4859 (tmmt) REVERT: a 218 MET cc_start: 0.5651 (mtp) cc_final: 0.4534 (mmm) outliers start: 421 outliers final: 330 residues processed: 1825 average time/residue: 1.3442 time to fit residues: 4233.8284 Evaluate side-chains 1935 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1580 time to evaluate : 6.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 81 GLU Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 161 MET Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 19 PHE Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 74 MET Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 143 ILE Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 52 MET Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 116 MET Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 43 GLN Chi-restraints excluded: chain q residue 70 GLN Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS Chi-restraints excluded: chain z residue 3 THR 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 23 LEU Chi-restraints excluded: chain z residue 24 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain D residue 6 GLN Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 16 HIS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 37 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 202 PHE Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 82 HIS Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 96 GLN Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 60 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 21 LYS Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 64 GLN Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 74 VAL Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain O residue 100 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 69 LYS Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 65 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 630 optimal weight: 10.0000 chunk 406 optimal weight: 7.9990 chunk 608 optimal weight: 10.0000 chunk 306 optimal weight: 9.9990 chunk 200 optimal weight: 3.9990 chunk 197 optimal weight: 0.9990 chunk 647 optimal weight: 10.0000 chunk 694 optimal weight: 30.0000 chunk 503 optimal weight: 10.0000 chunk 94 optimal weight: 10.0000 chunk 800 optimal weight: 3.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN s 60 HIS ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN y 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN N 4 GLN ** N 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.5067 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 163219 Z= 0.285 Angle : 0.692 14.183 244202 Z= 0.352 Chirality : 0.039 0.445 31236 Planarity : 0.005 0.087 13084 Dihedral : 23.570 178.305 81772 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 21.73 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.95 % Favored : 89.86 % Rotamer: Outliers : 7.29 % Allowed : 27.99 % Favored : 64.72 % 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: -2.47 (0.10), residues: 5919 helix: -0.56 (0.12), residues: 1831 sheet: -1.80 (0.16), residues: 950 loop : -2.29 (0.11), residues: 3138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP X 33 HIS 0.014 0.001 HIS X 13 PHE 0.055 0.002 PHE g 46 TYR 0.058 0.002 TYR g 25 ARG 0.009 0.001 ARG f 34 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2005 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1647 time to evaluate : 6.254 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 82 TYR cc_start: 0.8125 (t80) cc_final: 0.7776 (t80) REVERT: b 114 GLN cc_start: 0.7464 (tm-30) cc_final: 0.7174 (tm-30) REVERT: b 144 GLU cc_start: 0.6576 (mt-10) cc_final: 0.6292 (mt-10) REVERT: b 145 MET cc_start: 0.8135 (mmm) cc_final: 0.7612 (mmm) REVERT: b 149 LYS cc_start: 0.9104 (tptm) cc_final: 0.8785 (tppp) REVERT: b 172 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8599 (p) REVERT: b 175 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7744 (mm) REVERT: b 188 ARG cc_start: 0.8315 (mmm-85) cc_final: 0.7876 (mmm-85) REVERT: c 1 MET cc_start: 0.7023 (ptm) cc_final: 0.6670 (mmm) REVERT: c 82 PHE cc_start: 0.8633 (m-80) cc_final: 0.8110 (m-80) REVERT: c 90 PHE cc_start: 0.8909 (m-80) cc_final: 0.8096 (m-80) REVERT: c 165 MET cc_start: 0.7393 (ttm) cc_final: 0.6987 (mtt) REVERT: d 25 GLU cc_start: 0.8311 (tp30) cc_final: 0.8030 (tp30) REVERT: d 106 LYS cc_start: 0.9272 (mtpt) cc_final: 0.9004 (mtpp) REVERT: d 111 GLU cc_start: 0.8894 (tp30) cc_final: 0.8378 (tp30) REVERT: e 9 ASP cc_start: 0.8981 (m-30) cc_final: 0.8689 (t70) REVERT: e 20 ASN cc_start: 0.9302 (m-40) cc_final: 0.9098 (m-40) REVERT: e 95 MET cc_start: 0.8081 (ptm) cc_final: 0.7284 (ptm) REVERT: f 37 ASN cc_start: 0.6697 (t0) cc_final: 0.6458 (t0) REVERT: f 41 GLU cc_start: 0.7892 (tm-30) cc_final: 0.7628 (tm-30) REVERT: f 54 ARG cc_start: 0.7730 (mtp85) cc_final: 0.7020 (mtp85) REVERT: f 57 TYR cc_start: 0.8366 (m-80) cc_final: 0.7673 (m-80) REVERT: f 129 GLU cc_start: 0.8380 (tp30) cc_final: 0.7972 (tp30) REVERT: f 130 ILE cc_start: 0.8693 (mt) cc_final: 0.8408 (mp) REVERT: f 146 ASP cc_start: 0.8340 (m-30) cc_final: 0.7845 (m-30) REVERT: f 154 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8830 (tm-30) REVERT: f 172 GLU cc_start: 0.7176 (tm-30) cc_final: 0.6598 (tm-30) REVERT: f 175 LYS cc_start: 0.6711 (mttm) cc_final: 0.5666 (tptp) REVERT: g 33 GLN cc_start: 0.7884 (mt0) cc_final: 0.7572 (mt0) REVERT: h 1 MET cc_start: 0.5304 (mtt) cc_final: 0.4843 (mmt) REVERT: j 75 TYR cc_start: 0.9104 (m-80) cc_final: 0.8740 (m-80) REVERT: j 95 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7895 (ttm170) REVERT: k 70 ARG cc_start: 0.8352 (mtp85) cc_final: 0.8015 (ttm110) REVERT: k 77 ILE cc_start: 0.8915 (OUTLIER) cc_final: 0.8414 (mp) REVERT: k 113 MET cc_start: 0.7043 (mmp) cc_final: 0.6621 (ppp) REVERT: k 118 LEU cc_start: 0.9158 (mt) cc_final: 0.8899 (mp) REVERT: l 36 LYS cc_start: 0.8579 (ptpt) cc_final: 0.8376 (mttt) REVERT: l 73 ILE cc_start: 0.8982 (OUTLIER) cc_final: 0.8632 (mp) REVERT: l 142 ILE cc_start: 0.8201 (mt) cc_final: 0.7870 (mt) REVERT: l 143 GLU cc_start: 0.7416 (mp0) cc_final: 0.6892 (mp0) REVERT: m 31 PHE cc_start: 0.8268 (m-80) cc_final: 0.7987 (m-10) REVERT: m 47 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8077 (tm-30) REVERT: m 75 GLU cc_start: 0.7778 (pm20) cc_final: 0.7166 (pm20) REVERT: m 110 GLU cc_start: 0.8805 (tm-30) cc_final: 0.8312 (tm-30) REVERT: m 135 VAL cc_start: 0.5864 (OUTLIER) cc_final: 0.5655 (p) REVERT: n 42 LYS cc_start: 0.9208 (mttm) cc_final: 0.8918 (mttp) REVERT: n 58 ASP cc_start: 0.7903 (t70) cc_final: 0.7526 (m-30) REVERT: n 117 ASP cc_start: 0.7740 (OUTLIER) cc_final: 0.7187 (m-30) REVERT: o 7 ARG cc_start: 0.8311 (ttm110) cc_final: 0.7904 (ttm-80) REVERT: o 19 GLN cc_start: 0.8906 (pp30) cc_final: 0.8408 (pp30) REVERT: o 53 THR cc_start: 0.8778 (OUTLIER) cc_final: 0.8426 (p) REVERT: o 89 ASP cc_start: 0.8406 (t0) cc_final: 0.8102 (t0) REVERT: o 97 PHE cc_start: 0.8469 (m-80) cc_final: 0.8045 (m-10) REVERT: o 112 GLU cc_start: 0.8939 (tm-30) cc_final: 0.8708 (tm-30) REVERT: q 23 TYR cc_start: 0.9080 (m-10) cc_final: 0.8253 (m-80) REVERT: q 51 GLN cc_start: 0.8443 (tt0) cc_final: 0.8201 (tt0) REVERT: r 13 ARG cc_start: 0.8322 (tmm-80) cc_final: 0.7316 (ttp80) REVERT: r 21 ARG cc_start: 0.8757 (mmm-85) cc_final: 0.8191 (mmt90) REVERT: r 60 LYS cc_start: 0.8779 (mmtp) cc_final: 0.8527 (mmtm) REVERT: r 95 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7385 (m-30) REVERT: s 109 ASP cc_start: 0.8094 (p0) cc_final: 0.7707 (p0) REVERT: t 11 LEU cc_start: 0.9179 (mp) cc_final: 0.8842 (tt) REVERT: t 18 GLU cc_start: 0.8467 (mm-30) cc_final: 0.8065 (pm20) REVERT: t 59 ASN cc_start: 0.8743 (m110) cc_final: 0.8356 (m-40) REVERT: t 69 ARG cc_start: 0.9069 (tpp80) cc_final: 0.8565 (tpp80) REVERT: t 73 ARG cc_start: 0.6599 (mpp-170) cc_final: 0.6298 (mpp-170) REVERT: u 39 ASN cc_start: 0.6414 (m-40) cc_final: 0.6212 (m-40) REVERT: v 12 GLN cc_start: 0.8364 (OUTLIER) cc_final: 0.8020 (mp-120) REVERT: v 43 ASP cc_start: 0.8800 (t0) cc_final: 0.8593 (t0) REVERT: v 82 TYR cc_start: 0.9205 (p90) cc_final: 0.8865 (p90) REVERT: v 93 ARG cc_start: 0.8447 (ttm110) cc_final: 0.8200 (ttp-170) REVERT: x 43 LYS cc_start: 0.9284 (mttt) cc_final: 0.9008 (mmmm) REVERT: x 53 LYS cc_start: 0.8308 (ttpt) cc_final: 0.7676 (ttmt) REVERT: x 69 GLU cc_start: 0.7450 (tm-30) cc_final: 0.6902 (tm-30) REVERT: y 6 LEU cc_start: 0.7428 (OUTLIER) cc_final: 0.7060 (tt) REVERT: y 18 LEU cc_start: 0.8749 (tp) cc_final: 0.7957 (pp) REVERT: y 24 GLU cc_start: 0.7580 (pm20) cc_final: 0.7293 (pm20) REVERT: y 26 PHE cc_start: 0.8634 (t80) cc_final: 0.8365 (t80) REVERT: y 28 LEU cc_start: 0.7639 (mm) cc_final: 0.7358 (mt) REVERT: y 29 ARG cc_start: 0.8818 (ttm170) cc_final: 0.8522 (ttp-170) REVERT: z 36 GLU cc_start: 0.7939 (tp30) cc_final: 0.7728 (tp30) REVERT: B 52 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8161 (ttmm) REVERT: C 36 LYS cc_start: 0.8206 (ttmt) cc_final: 0.7496 (ttmm) REVERT: C 47 ILE cc_start: 0.8695 (tp) cc_final: 0.8356 (tp) REVERT: D 16 HIS cc_start: 0.8820 (OUTLIER) cc_final: 0.8453 (m-70) REVERT: E 25 HIS cc_start: 0.8217 (OUTLIER) cc_final: 0.7249 (m170) REVERT: E 39 ARG cc_start: 0.8405 (ttt180) cc_final: 0.8126 (ttt180) REVERT: F 9 LYS cc_start: 0.8883 (mtmm) cc_final: 0.8532 (ptpp) REVERT: G 26 MET cc_start: 0.8398 (mmp) cc_final: 0.8187 (mmp) REVERT: G 43 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8913 (mm-30) REVERT: G 48 MET cc_start: 0.9173 (mmm) cc_final: 0.8856 (mmm) REVERT: G 68 PHE cc_start: 0.8322 (m-80) cc_final: 0.7801 (m-80) REVERT: G 80 LYS cc_start: 0.8548 (tmtt) cc_final: 0.8176 (tptp) REVERT: G 90 PHE cc_start: 0.8921 (p90) cc_final: 0.8161 (p90) REVERT: G 103 TRP cc_start: 0.8212 (t-100) cc_final: 0.8009 (t60) REVERT: G 112 ARG cc_start: 0.8821 (ttp-170) cc_final: 0.8557 (ttm110) REVERT: G 119 GLN cc_start: 0.8412 (tp40) cc_final: 0.8072 (tp40) REVERT: G 139 GLU cc_start: 0.9009 (tp30) cc_final: 0.8795 (tp30) REVERT: G 164 ASP cc_start: 0.7572 (t0) cc_final: 0.7030 (t0) REVERT: H 14 VAL cc_start: 0.8542 (m) cc_final: 0.8175 (p) REVERT: H 15 LYS cc_start: 0.8479 (mtpp) cc_final: 0.7833 (mtpp) REVERT: H 21 TRP cc_start: 0.7818 (p-90) cc_final: 0.7303 (p-90) REVERT: H 39 ARG cc_start: 0.8980 (ttm-80) cc_final: 0.8670 (mtt90) REVERT: H 46 LEU cc_start: 0.9078 (tp) cc_final: 0.8784 (tt) REVERT: H 57 GLU cc_start: 0.8316 (mp0) cc_final: 0.7746 (tp30) REVERT: H 117 ASP cc_start: 0.8980 (m-30) cc_final: 0.8653 (m-30) REVERT: H 141 MET cc_start: 0.8821 (mmm) cc_final: 0.8608 (mmm) REVERT: H 169 GLU cc_start: 0.8385 (tp30) cc_final: 0.8045 (tm-30) REVERT: H 184 ASN cc_start: 0.8499 (t0) cc_final: 0.8167 (t0) REVERT: I 46 ARG cc_start: 0.8053 (mmm160) cc_final: 0.7206 (mmm160) REVERT: I 73 ASN cc_start: 0.9170 (m-40) cc_final: 0.8564 (m110) REVERT: I 77 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8164 (mt-10) REVERT: I 103 ARG cc_start: 0.8660 (mmt180) cc_final: 0.8335 (tpt-90) REVERT: J 54 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7835 (mm-30) REVERT: J 64 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8508 (mt-10) REVERT: J 70 MET cc_start: 0.8062 (ttm) cc_final: 0.7673 (ttm) REVERT: J 111 ARG cc_start: 0.6960 (ttm-80) cc_final: 0.6643 (mtp85) REVERT: J 155 LYS cc_start: 0.8997 (ptmt) cc_final: 0.8489 (pttp) REVERT: K 1 MET cc_start: 0.6787 (mtt) cc_final: 0.6546 (mmt) REVERT: K 4 TYR cc_start: 0.8313 (m-10) cc_final: 0.8012 (m-80) REVERT: K 44 ARG cc_start: 0.8623 (ttp-110) cc_final: 0.8189 (ptm160) REVERT: L 61 PHE cc_start: 0.8866 (t80) cc_final: 0.8529 (t80) REVERT: L 119 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8515 (pt) REVERT: L 150 PHE cc_start: 0.7018 (m-80) cc_final: 0.5918 (m-80) REVERT: M 51 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7959 (tm-30) REVERT: M 66 GLN cc_start: 0.8014 (mm-40) cc_final: 0.7805 (mm-40) REVERT: M 87 ARG cc_start: 0.8789 (mmt90) cc_final: 0.8452 (mmt90) REVERT: M 126 CYS cc_start: 0.8169 (m) cc_final: 0.7814 (t) REVERT: N 5 TYR cc_start: 0.8242 (m-10) cc_final: 0.7943 (m-10) REVERT: N 19 PHE cc_start: 0.7429 (m-80) cc_final: 0.7025 (m-80) REVERT: N 45 MET cc_start: 0.8431 (ppp) cc_final: 0.8194 (ppp) REVERT: N 74 GLN cc_start: 0.7865 (mt0) cc_final: 0.7248 (mp10) REVERT: N 128 LYS cc_start: 0.7891 (tppt) cc_final: 0.7597 (tppt) REVERT: N 129 ARG cc_start: 0.7905 (ptp90) cc_final: 0.7656 (ptp90) REVERT: O 42 LEU cc_start: 0.8721 (tp) cc_final: 0.8285 (tp) REVERT: O 46 LYS cc_start: 0.6822 (mtmt) cc_final: 0.6550 (mtpp) REVERT: O 56 HIS cc_start: 0.7690 (OUTLIER) cc_final: 0.6516 (t-90) REVERT: O 88 MET cc_start: 0.9391 (mmm) cc_final: 0.9145 (mmm) REVERT: P 67 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8258 (mm-30) REVERT: P 124 LYS cc_start: 0.7466 (OUTLIER) cc_final: 0.6651 (pttt) REVERT: Q 69 GLU cc_start: 0.6861 (mp0) cc_final: 0.6489 (mp0) REVERT: Q 88 ASP cc_start: 0.7955 (m-30) cc_final: 0.7622 (m-30) REVERT: R 80 MET cc_start: 0.8237 (tpp) cc_final: 0.7761 (tpt) REVERT: S 48 GLN cc_start: 0.7507 (mp10) cc_final: 0.6991 (tm-30) REVERT: T 57 ARG cc_start: 0.8867 (ttt-90) cc_final: 0.8640 (tmm-80) REVERT: T 88 ARG cc_start: 0.6025 (OUTLIER) cc_final: 0.5476 (mmm-85) REVERT: U 1 MET cc_start: 0.8114 (tmm) cc_final: 0.7605 (tmm) REVERT: U 77 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8236 (mt-10) REVERT: V 17 GLU cc_start: 0.7778 (tt0) cc_final: 0.7336 (tt0) REVERT: V 56 ASP cc_start: 0.7616 (p0) cc_final: 0.7096 (p0) REVERT: W 30 ASN cc_start: 0.9295 (t0) cc_final: 0.8895 (t0) REVERT: W 47 ARG cc_start: 0.8442 (ttt180) cc_final: 0.8225 (mmm-85) REVERT: W 50 TYR cc_start: 0.8365 (m-10) cc_final: 0.8121 (m-10) REVERT: W 53 GLN cc_start: 0.8812 (mt0) cc_final: 0.8172 (mt0) REVERT: W 60 ARG cc_start: 0.8412 (mtt180) cc_final: 0.8179 (mtt90) REVERT: X 40 PHE cc_start: 0.8882 (t80) cc_final: 0.8467 (t80) REVERT: X 46 LEU cc_start: 0.9134 (mp) cc_final: 0.8529 (tp) REVERT: Y 24 ARG cc_start: 0.8144 (mtm180) cc_final: 0.7789 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8765 (tp-100) cc_final: 0.8426 (tp40) REVERT: Y 51 ASN cc_start: 0.9229 (m-40) cc_final: 0.8907 (m-40) REVERT: Y 67 HIS cc_start: 0.8442 (OUTLIER) cc_final: 0.7960 (t70) REVERT: Y 69 ASN cc_start: 0.7948 (m-40) cc_final: 0.7571 (m110) REVERT: Z 7 GLU cc_start: 0.6239 (mm-30) cc_final: 0.5176 (mt-10) REVERT: Z 10 PRO cc_start: 0.7126 (Cg_exo) cc_final: 0.6736 (Cg_exo) REVERT: Z 37 TYR cc_start: 0.6853 (OUTLIER) cc_final: 0.5872 (m-80) REVERT: Z 43 GLU cc_start: 0.8697 (tp30) cc_final: 0.8492 (tp30) REVERT: Z 45 LYS cc_start: 0.9166 (mmmt) cc_final: 0.8904 (mmmt) REVERT: Z 65 ARG cc_start: 0.7998 (ttp-110) cc_final: 0.7432 (ttp-110) outliers start: 358 outliers final: 288 residues processed: 1820 average time/residue: 1.3680 time to fit residues: 4282.8786 Evaluate side-chains 1913 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 1605 time to evaluate : 6.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 143 ILE Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 52 MET Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 116 MET Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 21 CYS 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 69 VAL Chi-restraints excluded: chain k residue 77 ILE Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS 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 23 LEU Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 16 HIS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 82 HIS Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain O residue 100 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 69 LYS Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 67 HIS Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 65 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 926 optimal weight: 10.0000 chunk 976 optimal weight: 10.0000 chunk 890 optimal weight: 10.0000 chunk 949 optimal weight: 50.0000 chunk 975 optimal weight: 10.0000 chunk 571 optimal weight: 8.9990 chunk 413 optimal weight: 4.9990 chunk 745 optimal weight: 10.0000 chunk 291 optimal weight: 9.9990 chunk 857 optimal weight: 10.0000 chunk 897 optimal weight: 10.0000 overall best weight: 8.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 65 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN N 125 GLN P 14 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8282 moved from start: 0.5339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.160 163219 Z= 0.440 Angle : 0.812 14.266 244202 Z= 0.408 Chirality : 0.044 0.406 31236 Planarity : 0.006 0.068 13084 Dihedral : 23.685 179.927 81772 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 26.70 Ramachandran Plot: Outliers : 0.19 % Allowed : 12.15 % Favored : 87.67 % Rotamer: Outliers : 7.70 % Allowed : 27.87 % Favored : 64.43 % 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: -2.68 (0.10), residues: 5919 helix: -0.72 (0.12), residues: 1841 sheet: -1.89 (0.16), residues: 994 loop : -2.44 (0.10), residues: 3084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP X 33 HIS 0.013 0.002 HIS X 13 PHE 0.055 0.003 PHE g 46 TYR 0.055 0.003 TYR g 25 ARG 0.011 0.001 ARG f 34 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1977 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 1599 time to evaluate : 6.401 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: b 82 TYR cc_start: 0.8233 (t80) cc_final: 0.7901 (t80) REVERT: b 114 GLN cc_start: 0.7382 (tm-30) cc_final: 0.7047 (tm-30) REVERT: b 144 GLU cc_start: 0.6896 (mt-10) cc_final: 0.6509 (mt-10) REVERT: b 145 MET cc_start: 0.8221 (mmm) cc_final: 0.7997 (mmm) REVERT: b 149 LYS cc_start: 0.9117 (tptm) cc_final: 0.8754 (tppp) REVERT: b 172 THR cc_start: 0.8915 (OUTLIER) cc_final: 0.8446 (p) REVERT: b 175 LEU cc_start: 0.8113 (OUTLIER) cc_final: 0.7812 (mm) REVERT: b 188 ARG cc_start: 0.8500 (mmm-85) cc_final: 0.8204 (mmm-85) REVERT: c 90 PHE cc_start: 0.8939 (m-80) cc_final: 0.8132 (m-80) REVERT: d 35 TYR cc_start: 0.8718 (t80) cc_final: 0.8457 (t80) REVERT: d 106 LYS cc_start: 0.9299 (mtpt) cc_final: 0.9037 (mtpp) REVERT: d 111 GLU cc_start: 0.8898 (tp30) cc_final: 0.8382 (tp30) REVERT: d 137 LYS cc_start: 0.8462 (tttt) cc_final: 0.7984 (tttt) REVERT: e 20 ASN cc_start: 0.9352 (m-40) cc_final: 0.9129 (m110) REVERT: e 37 MET cc_start: 0.8323 (mmm) cc_final: 0.7546 (mtp) REVERT: e 62 GLN cc_start: 0.5680 (pt0) cc_final: 0.5097 (pt0) REVERT: e 82 TYR cc_start: 0.7771 (t80) cc_final: 0.7444 (t80) REVERT: e 95 MET cc_start: 0.8118 (OUTLIER) cc_final: 0.7446 (ptm) REVERT: e 177 ARG cc_start: 0.8047 (ttp-110) cc_final: 0.6998 (mmt90) REVERT: f 41 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7570 (tm-30) REVERT: f 54 ARG cc_start: 0.7875 (mtp85) cc_final: 0.7071 (mtp85) REVERT: f 57 TYR cc_start: 0.8398 (m-80) cc_final: 0.7663 (m-80) REVERT: f 116 LEU cc_start: 0.9203 (mt) cc_final: 0.8748 (pp) REVERT: f 129 GLU cc_start: 0.8456 (tp30) cc_final: 0.8136 (tp30) REVERT: f 130 ILE cc_start: 0.8755 (mt) cc_final: 0.8401 (mp) REVERT: f 146 ASP cc_start: 0.8395 (m-30) cc_final: 0.7907 (m-30) REVERT: f 172 GLU cc_start: 0.7258 (tm-30) cc_final: 0.6783 (tm-30) REVERT: f 175 LYS cc_start: 0.6585 (mttm) cc_final: 0.5595 (tptp) REVERT: g 33 GLN cc_start: 0.7670 (mt0) cc_final: 0.7425 (mt0) REVERT: h 1 MET cc_start: 0.5396 (mtt) cc_final: 0.4884 (mmt) REVERT: i 11 GLN cc_start: 0.3518 (OUTLIER) cc_final: 0.3162 (mp10) REVERT: j 54 ILE cc_start: 0.9236 (mm) cc_final: 0.8989 (mm) REVERT: j 75 TYR cc_start: 0.9113 (m-80) cc_final: 0.8765 (m-80) REVERT: j 95 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.7861 (ttm110) REVERT: k 113 MET cc_start: 0.7527 (mmp) cc_final: 0.6889 (ppp) REVERT: k 118 LEU cc_start: 0.9181 (mt) cc_final: 0.8944 (mp) REVERT: l 6 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8278 (tp) REVERT: l 142 ILE cc_start: 0.8208 (mt) cc_final: 0.7896 (mt) REVERT: l 143 GLU cc_start: 0.7418 (mp0) cc_final: 0.6888 (mp0) REVERT: m 31 PHE cc_start: 0.8324 (m-80) cc_final: 0.8071 (m-80) REVERT: m 47 GLU cc_start: 0.8672 (tm-30) cc_final: 0.7849 (tm-30) REVERT: m 75 GLU cc_start: 0.8069 (pm20) cc_final: 0.7665 (pm20) REVERT: m 110 GLU cc_start: 0.8848 (tm-30) cc_final: 0.8333 (tm-30) REVERT: m 135 VAL cc_start: 0.5597 (OUTLIER) cc_final: 0.5393 (p) REVERT: n 21 PHE cc_start: 0.8896 (m-80) cc_final: 0.8676 (m-80) REVERT: n 42 LYS cc_start: 0.9280 (mttm) cc_final: 0.9002 (mttp) REVERT: n 58 ASP cc_start: 0.7956 (t70) cc_final: 0.7625 (m-30) REVERT: n 117 ASP cc_start: 0.7840 (OUTLIER) cc_final: 0.7286 (m-30) REVERT: o 53 THR cc_start: 0.8661 (OUTLIER) cc_final: 0.8313 (p) REVERT: o 64 TYR cc_start: 0.7011 (t80) cc_final: 0.6797 (t80) REVERT: o 89 ASP cc_start: 0.8395 (t0) cc_final: 0.8116 (t0) REVERT: o 97 PHE cc_start: 0.8589 (m-80) cc_final: 0.8180 (m-10) REVERT: p 9 GLN cc_start: 0.8676 (mt0) cc_final: 0.8292 (mp10) REVERT: q 19 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.8189 (mp10) REVERT: q 51 GLN cc_start: 0.8527 (tt0) cc_final: 0.8324 (tt0) REVERT: r 13 ARG cc_start: 0.8288 (tmm-80) cc_final: 0.7457 (ttp80) REVERT: r 21 ARG cc_start: 0.8787 (mmm-85) cc_final: 0.8046 (mmt90) REVERT: r 60 LYS cc_start: 0.8797 (mmtp) cc_final: 0.8536 (mmtm) REVERT: r 95 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7837 (m-30) REVERT: s 1 MET cc_start: 0.3804 (ttm) cc_final: 0.3344 (ttm) REVERT: s 109 ASP cc_start: 0.8174 (p0) cc_final: 0.7796 (p0) REVERT: t 11 LEU cc_start: 0.9180 (mp) cc_final: 0.8701 (tt) REVERT: t 59 ASN cc_start: 0.8877 (m110) cc_final: 0.8381 (m-40) REVERT: t 69 ARG cc_start: 0.9139 (tpp80) cc_final: 0.8734 (tpp80) REVERT: t 73 ARG cc_start: 0.6601 (mpp-170) cc_final: 0.6231 (mpp-170) REVERT: v 12 GLN cc_start: 0.8511 (OUTLIER) cc_final: 0.7996 (mp-120) REVERT: v 38 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8695 (tt) REVERT: v 44 HIS cc_start: 0.8080 (t-90) cc_final: 0.7794 (t-90) REVERT: v 71 LYS cc_start: 0.8704 (mmtp) cc_final: 0.8494 (mmtm) REVERT: v 82 TYR cc_start: 0.9232 (p90) cc_final: 0.8727 (p90) REVERT: v 93 ARG cc_start: 0.8361 (ttm110) cc_final: 0.8152 (ttp-170) REVERT: x 43 LYS cc_start: 0.9321 (mttt) cc_final: 0.9014 (mmmm) REVERT: x 53 LYS cc_start: 0.8307 (ttpt) cc_final: 0.7584 (ttmt) REVERT: x 69 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7003 (tm-30) REVERT: y 6 LEU cc_start: 0.7497 (OUTLIER) cc_final: 0.7073 (tt) REVERT: y 18 LEU cc_start: 0.8838 (tp) cc_final: 0.8026 (pp) REVERT: y 24 GLU cc_start: 0.7784 (pm20) cc_final: 0.7496 (pm20) REVERT: y 26 PHE cc_start: 0.8750 (t80) cc_final: 0.7570 (t80) REVERT: y 29 ARG cc_start: 0.8840 (ttm170) cc_final: 0.8516 (ttp-170) REVERT: B 38 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8961 (mt) REVERT: B 52 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8165 (ttmm) REVERT: C 9 LYS cc_start: 0.7259 (ttmt) cc_final: 0.6982 (ttpt) REVERT: D 16 HIS cc_start: 0.8936 (OUTLIER) cc_final: 0.8671 (m-70) REVERT: E 25 HIS cc_start: 0.8276 (OUTLIER) cc_final: 0.7382 (m170) REVERT: E 39 ARG cc_start: 0.8446 (ttt180) cc_final: 0.8166 (ttt180) REVERT: G 26 MET cc_start: 0.8365 (mmp) cc_final: 0.8088 (mmp) REVERT: G 43 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8922 (mm-30) REVERT: G 68 PHE cc_start: 0.8266 (m-80) cc_final: 0.7724 (m-80) REVERT: G 80 LYS cc_start: 0.8497 (tmtt) cc_final: 0.7955 (tmtt) REVERT: G 90 PHE cc_start: 0.8957 (p90) cc_final: 0.8191 (p90) REVERT: G 103 TRP cc_start: 0.8380 (t-100) cc_final: 0.8024 (t60) REVERT: G 112 ARG cc_start: 0.8836 (ttp-170) cc_final: 0.8551 (ttm110) REVERT: G 139 GLU cc_start: 0.9087 (tp30) cc_final: 0.8797 (tp30) REVERT: G 164 ASP cc_start: 0.7705 (t0) cc_final: 0.7152 (t0) REVERT: H 39 ARG cc_start: 0.9105 (ttm-80) cc_final: 0.8898 (mmt90) REVERT: H 117 ASP cc_start: 0.9008 (m-30) cc_final: 0.8697 (m-30) REVERT: H 129 PHE cc_start: 0.8846 (p90) cc_final: 0.8526 (p90) REVERT: H 141 MET cc_start: 0.8847 (mmm) cc_final: 0.8640 (mmm) REVERT: H 169 GLU cc_start: 0.8432 (tp30) cc_final: 0.8117 (tm-30) REVERT: H 184 ASN cc_start: 0.8487 (t0) cc_final: 0.8107 (t0) REVERT: I 40 HIS cc_start: 0.4642 (OUTLIER) cc_final: 0.4314 (m90) REVERT: I 46 ARG cc_start: 0.8014 (mmm160) cc_final: 0.7166 (mmm160) REVERT: I 58 GLN cc_start: 0.8440 (OUTLIER) cc_final: 0.6789 (mp10) REVERT: I 72 ARG cc_start: 0.9274 (mtm180) cc_final: 0.8929 (mtm180) REVERT: I 73 ASN cc_start: 0.9170 (m-40) cc_final: 0.8505 (m110) REVERT: I 77 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8264 (mt-10) REVERT: I 103 ARG cc_start: 0.8664 (mmt180) cc_final: 0.8336 (tpt-90) REVERT: J 30 PHE cc_start: 0.8722 (m-80) cc_final: 0.8218 (m-80) REVERT: J 63 MET cc_start: 0.9079 (tmm) cc_final: 0.8830 (tmm) REVERT: J 64 GLU cc_start: 0.8718 (mt-10) cc_final: 0.8132 (mp0) REVERT: J 70 MET cc_start: 0.8108 (ttm) cc_final: 0.7694 (ttm) REVERT: J 96 GLN cc_start: 0.8596 (mm-40) cc_final: 0.8316 (mm110) REVERT: J 111 ARG cc_start: 0.7087 (ttm-80) cc_final: 0.6635 (mtt90) REVERT: J 121 ASN cc_start: 0.8003 (OUTLIER) cc_final: 0.7758 (p0) REVERT: J 155 LYS cc_start: 0.9008 (ptmt) cc_final: 0.8552 (pttp) REVERT: K 4 TYR cc_start: 0.8365 (m-10) cc_final: 0.7985 (m-80) REVERT: K 44 ARG cc_start: 0.8678 (ttp-110) cc_final: 0.8398 (ptm160) REVERT: K 98 GLU cc_start: 0.7113 (pp20) cc_final: 0.6730 (pm20) REVERT: L 61 PHE cc_start: 0.8862 (t80) cc_final: 0.8567 (t80) REVERT: L 119 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8582 (pt) REVERT: M 51 GLU cc_start: 0.8279 (tm-30) cc_final: 0.7974 (tm-30) REVERT: M 65 PHE cc_start: 0.7743 (t80) cc_final: 0.7350 (t80) REVERT: M 87 ARG cc_start: 0.8805 (mmt90) cc_final: 0.8500 (mmt90) REVERT: M 126 CYS cc_start: 0.8207 (m) cc_final: 0.7848 (t) REVERT: N 5 TYR cc_start: 0.8233 (m-10) cc_final: 0.7961 (m-10) REVERT: N 19 PHE cc_start: 0.7504 (m-80) cc_final: 0.7073 (m-80) REVERT: N 45 MET cc_start: 0.8468 (ppp) cc_final: 0.8230 (ppp) REVERT: N 74 GLN cc_start: 0.7887 (mt0) cc_final: 0.7322 (mp10) REVERT: N 128 LYS cc_start: 0.7935 (tppt) cc_final: 0.7644 (tppt) REVERT: O 42 LEU cc_start: 0.8137 (tp) cc_final: 0.7625 (tp) REVERT: O 46 LYS cc_start: 0.6890 (mtmt) cc_final: 0.6601 (mtpp) REVERT: O 56 HIS cc_start: 0.7678 (OUTLIER) cc_final: 0.6530 (t-90) REVERT: O 64 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.7802 (mm110) REVERT: O 88 MET cc_start: 0.9412 (mmm) cc_final: 0.9166 (mmm) REVERT: P 67 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8219 (mm-30) REVERT: P 68 ARG cc_start: 0.8263 (mmt180) cc_final: 0.7802 (mmt180) REVERT: P 78 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8466 (tp) REVERT: P 86 LYS cc_start: 0.5931 (mtmt) cc_final: 0.5721 (mtpt) REVERT: Q 13 ARG cc_start: 0.8037 (ttp80) cc_final: 0.7730 (ttp-170) REVERT: Q 60 PHE cc_start: 0.8680 (m-10) cc_final: 0.8397 (m-10) REVERT: Q 88 ASP cc_start: 0.7944 (m-30) cc_final: 0.7607 (m-30) REVERT: R 12 LYS cc_start: 0.8734 (mttt) cc_final: 0.8388 (ttpt) REVERT: R 70 ARG cc_start: 0.8913 (ptp90) cc_final: 0.7893 (ptm160) REVERT: R 80 MET cc_start: 0.8225 (tpp) cc_final: 0.7720 (tpt) REVERT: R 104 ASN cc_start: 0.6868 (t0) cc_final: 0.6523 (t0) REVERT: T 57 ARG cc_start: 0.8998 (ttt-90) cc_final: 0.8709 (tmm-80) REVERT: T 88 ARG cc_start: 0.6208 (OUTLIER) cc_final: 0.5324 (mmm-85) REVERT: U 51 ARG cc_start: 0.7569 (ttp80) cc_final: 0.7287 (ttp80) REVERT: U 77 GLU cc_start: 0.8665 (mm-30) cc_final: 0.8242 (mt-10) REVERT: V 17 GLU cc_start: 0.7664 (tt0) cc_final: 0.7236 (tt0) REVERT: W 30 ASN cc_start: 0.9309 (t0) cc_final: 0.8886 (t0) REVERT: W 47 ARG cc_start: 0.8484 (ttt180) cc_final: 0.8242 (mmm-85) REVERT: W 53 GLN cc_start: 0.8822 (mt0) cc_final: 0.8268 (mt0) REVERT: X 33 TRP cc_start: 0.7631 (m-90) cc_final: 0.7048 (m-90) REVERT: X 40 PHE cc_start: 0.8889 (t80) cc_final: 0.8477 (t80) REVERT: X 46 LEU cc_start: 0.9201 (mp) cc_final: 0.8647 (tp) REVERT: Y 24 ARG cc_start: 0.8223 (mtm180) cc_final: 0.7810 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8705 (tp-100) cc_final: 0.8156 (tp-100) REVERT: Y 51 ASN cc_start: 0.9244 (m-40) cc_final: 0.8556 (m-40) REVERT: Y 67 HIS cc_start: 0.8524 (OUTLIER) cc_final: 0.7687 (t70) REVERT: Z 7 GLU cc_start: 0.6686 (mm-30) cc_final: 0.5840 (mt-10) REVERT: Z 45 LYS cc_start: 0.9173 (mmmt) cc_final: 0.8894 (mmmt) REVERT: Z 65 ARG cc_start: 0.8047 (ttp-110) cc_final: 0.7558 (ttp-110) REVERT: a 218 MET cc_start: 0.4707 (mtt) cc_final: 0.4462 (mtt) outliers start: 378 outliers final: 314 residues processed: 1786 average time/residue: 1.3158 time to fit residues: 4039.6389 Evaluate side-chains 1909 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1568 time to evaluate : 6.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 161 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 19 PHE Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 143 ILE Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 52 MET Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS 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 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 30 ARG Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 16 HIS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 40 HIS Chi-restraints excluded: chain I residue 58 GLN Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 35 LYS Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 119 LYS Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 64 GLN Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 74 VAL Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain O residue 100 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 61 LYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 67 HIS Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 65 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 946 optimal weight: 50.0000 chunk 623 optimal weight: 30.0000 chunk 1003 optimal weight: 10.0000 chunk 612 optimal weight: 10.0000 chunk 476 optimal weight: 3.9990 chunk 697 optimal weight: 20.0000 chunk 1053 optimal weight: 10.0000 chunk 969 optimal weight: 10.0000 chunk 838 optimal weight: 40.0000 chunk 87 optimal weight: 8.9990 chunk 647 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 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 62 GLN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 128 ASN j 136 GLN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN ** N 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8280 moved from start: 0.5520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.147 163219 Z= 0.426 Angle : 0.804 13.728 244202 Z= 0.404 Chirality : 0.043 0.466 31236 Planarity : 0.006 0.065 13084 Dihedral : 23.762 179.570 81772 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 26.49 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.25 % Favored : 88.56 % Rotamer: Outliers : 7.23 % Allowed : 29.03 % Favored : 63.74 % 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: -2.73 (0.10), residues: 5919 helix: -0.81 (0.11), residues: 1852 sheet: -1.92 (0.16), residues: 980 loop : -2.44 (0.11), residues: 3087 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP t 80 HIS 0.012 0.002 HIS C 18 PHE 0.062 0.003 PHE g 46 TYR 0.038 0.003 TYR b 160 ARG 0.015 0.001 ARG S 84 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1933 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1578 time to evaluate : 6.295 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: b 82 TYR cc_start: 0.8247 (t80) cc_final: 0.7855 (t80) REVERT: b 114 GLN cc_start: 0.7356 (tm-30) cc_final: 0.7016 (tm-30) REVERT: b 144 GLU cc_start: 0.6916 (mt-10) cc_final: 0.6522 (mt-10) REVERT: b 145 MET cc_start: 0.8031 (mmm) cc_final: 0.7682 (mmm) REVERT: b 149 LYS cc_start: 0.9103 (tptm) cc_final: 0.8736 (tppp) REVERT: b 172 THR cc_start: 0.8879 (OUTLIER) cc_final: 0.8436 (p) REVERT: b 175 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7787 (mm) REVERT: b 188 ARG cc_start: 0.8474 (mmm-85) cc_final: 0.8078 (mmm-85) REVERT: c 1 MET cc_start: 0.7503 (ptm) cc_final: 0.6805 (mmm) REVERT: c 90 PHE cc_start: 0.8935 (m-80) cc_final: 0.8138 (m-80) REVERT: c 165 MET cc_start: 0.7720 (ttm) cc_final: 0.7224 (mtt) REVERT: d 35 TYR cc_start: 0.8695 (t80) cc_final: 0.8439 (t80) REVERT: d 106 LYS cc_start: 0.9337 (mtpt) cc_final: 0.9083 (mtpp) REVERT: d 111 GLU cc_start: 0.8898 (tp30) cc_final: 0.8390 (tp30) REVERT: d 137 LYS cc_start: 0.8524 (tttt) cc_final: 0.8206 (ttmt) REVERT: e 20 ASN cc_start: 0.9360 (m-40) cc_final: 0.9159 (m-40) REVERT: e 37 MET cc_start: 0.8251 (mmm) cc_final: 0.7077 (tmm) REVERT: e 62 GLN cc_start: 0.5509 (pt0) cc_final: 0.4694 (pt0) REVERT: e 82 TYR cc_start: 0.7754 (t80) cc_final: 0.7408 (t80) REVERT: e 95 MET cc_start: 0.8212 (ptm) cc_final: 0.7511 (ptm) REVERT: f 41 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7543 (tm-30) REVERT: f 54 ARG cc_start: 0.7882 (mtp85) cc_final: 0.7011 (mtp85) REVERT: f 57 TYR cc_start: 0.8396 (m-80) cc_final: 0.7601 (m-80) REVERT: f 116 LEU cc_start: 0.9246 (mt) cc_final: 0.8808 (pp) REVERT: f 129 GLU cc_start: 0.8365 (tp30) cc_final: 0.8081 (tp30) REVERT: f 130 ILE cc_start: 0.8749 (mt) cc_final: 0.8414 (mp) REVERT: f 146 ASP cc_start: 0.8398 (m-30) cc_final: 0.7920 (m-30) REVERT: f 172 GLU cc_start: 0.7259 (tm-30) cc_final: 0.6786 (tm-30) REVERT: f 175 LYS cc_start: 0.6561 (mttm) cc_final: 0.5600 (tptp) REVERT: g 33 GLN cc_start: 0.7749 (mt0) cc_final: 0.7349 (mt0) REVERT: h 1 MET cc_start: 0.5588 (mtt) cc_final: 0.5149 (mmt) REVERT: i 11 GLN cc_start: 0.3469 (OUTLIER) cc_final: 0.3086 (mp10) REVERT: j 54 ILE cc_start: 0.9298 (mm) cc_final: 0.9050 (mm) REVERT: j 75 TYR cc_start: 0.9111 (m-80) cc_final: 0.8753 (m-80) REVERT: j 95 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.7891 (ttm110) REVERT: k 110 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8538 (mm-30) REVERT: k 113 MET cc_start: 0.7418 (mmp) cc_final: 0.6916 (ppp) REVERT: k 118 LEU cc_start: 0.9183 (mt) cc_final: 0.8931 (mp) REVERT: l 6 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8270 (tp) REVERT: l 142 ILE cc_start: 0.8212 (mt) cc_final: 0.7905 (mt) REVERT: l 143 GLU cc_start: 0.7398 (mp0) cc_final: 0.6858 (mp0) REVERT: m 31 PHE cc_start: 0.8353 (m-80) cc_final: 0.8094 (m-80) REVERT: m 47 GLU cc_start: 0.8636 (tm-30) cc_final: 0.8114 (tm-30) REVERT: m 110 GLU cc_start: 0.8835 (tm-30) cc_final: 0.8309 (tm-30) REVERT: n 21 PHE cc_start: 0.8898 (m-80) cc_final: 0.8681 (m-80) REVERT: n 42 LYS cc_start: 0.9269 (mttm) cc_final: 0.9001 (mttp) REVERT: n 58 ASP cc_start: 0.7957 (t70) cc_final: 0.7615 (m-30) REVERT: n 117 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7272 (m-30) REVERT: o 53 THR cc_start: 0.8688 (OUTLIER) cc_final: 0.8360 (p) REVERT: o 89 ASP cc_start: 0.8356 (t0) cc_final: 0.8097 (t0) REVERT: o 97 PHE cc_start: 0.8513 (m-80) cc_final: 0.8188 (m-10) REVERT: o 112 GLU cc_start: 0.8940 (tm-30) cc_final: 0.8652 (tm-30) REVERT: p 58 PHE cc_start: 0.8688 (p90) cc_final: 0.8401 (p90) REVERT: q 51 GLN cc_start: 0.8458 (tt0) cc_final: 0.8244 (tt0) REVERT: r 13 ARG cc_start: 0.8268 (tmm-80) cc_final: 0.7394 (ttp80) REVERT: r 21 ARG cc_start: 0.8834 (mmm-85) cc_final: 0.8104 (mmt90) REVERT: r 95 ASP cc_start: 0.8054 (OUTLIER) cc_final: 0.7831 (m-30) REVERT: s 1 MET cc_start: 0.3862 (ttm) cc_final: 0.3268 (ttm) REVERT: s 66 ILE cc_start: 0.8987 (mm) cc_final: 0.8764 (mt) REVERT: s 75 PHE cc_start: 0.8825 (p90) cc_final: 0.8438 (p90) REVERT: s 109 ASP cc_start: 0.8176 (p0) cc_final: 0.7790 (p0) REVERT: t 5 GLU cc_start: 0.9204 (tm-30) cc_final: 0.9003 (tm-30) REVERT: t 11 LEU cc_start: 0.9003 (mp) cc_final: 0.8778 (tt) REVERT: t 59 ASN cc_start: 0.8836 (m110) cc_final: 0.8367 (m-40) REVERT: t 69 ARG cc_start: 0.9030 (tpp80) cc_final: 0.8727 (tpp80) REVERT: t 73 ARG cc_start: 0.6558 (mpp-170) cc_final: 0.6172 (mpp-170) REVERT: v 12 GLN cc_start: 0.8414 (OUTLIER) cc_final: 0.8040 (mp-120) REVERT: v 38 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8688 (tt) REVERT: v 44 HIS cc_start: 0.8154 (t-90) cc_final: 0.7680 (t-90) REVERT: v 71 LYS cc_start: 0.8696 (mmtp) cc_final: 0.8494 (mmtm) REVERT: v 82 TYR cc_start: 0.9223 (p90) cc_final: 0.8774 (p90) REVERT: v 93 ARG cc_start: 0.8374 (ttm110) cc_final: 0.8156 (ttp-170) REVERT: x 43 LYS cc_start: 0.9322 (mttt) cc_final: 0.9011 (mmmm) REVERT: x 53 LYS cc_start: 0.8401 (ttpt) cc_final: 0.7873 (ttmm) REVERT: x 69 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7003 (tm-30) REVERT: y 6 LEU cc_start: 0.7558 (OUTLIER) cc_final: 0.7069 (tt) REVERT: y 7 ARG cc_start: 0.8732 (mpp-170) cc_final: 0.8264 (mpp-170) REVERT: y 20 ASN cc_start: 0.8633 (m110) cc_final: 0.8405 (m110) REVERT: y 26 PHE cc_start: 0.8726 (t80) cc_final: 0.8435 (t80) REVERT: y 29 ARG cc_start: 0.8892 (ttm170) cc_final: 0.8482 (ttp-170) REVERT: y 54 LYS cc_start: 0.8502 (ttmt) cc_final: 0.8079 (tttt) REVERT: z 36 GLU cc_start: 0.8058 (tp30) cc_final: 0.7832 (tp30) REVERT: B 52 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8148 (ttmm) REVERT: C 9 LYS cc_start: 0.7223 (ttmt) cc_final: 0.6950 (ttpt) REVERT: D 16 HIS cc_start: 0.8949 (OUTLIER) cc_final: 0.8678 (m-70) REVERT: E 25 HIS cc_start: 0.8264 (OUTLIER) cc_final: 0.7358 (m170) REVERT: E 39 ARG cc_start: 0.8392 (ttt180) cc_final: 0.8082 (ttt180) REVERT: F 9 LYS cc_start: 0.9088 (mtmm) cc_final: 0.8739 (ptpp) REVERT: G 26 MET cc_start: 0.8247 (mmp) cc_final: 0.7950 (mmp) REVERT: G 43 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8904 (mm-30) REVERT: G 67 LEU cc_start: 0.7124 (OUTLIER) cc_final: 0.6751 (mm) REVERT: G 68 PHE cc_start: 0.8292 (m-80) cc_final: 0.7645 (m-80) REVERT: G 90 PHE cc_start: 0.8835 (p90) cc_final: 0.8025 (p90) REVERT: G 112 ARG cc_start: 0.8822 (ttp-170) cc_final: 0.8305 (mtp180) REVERT: G 119 GLN cc_start: 0.8465 (tp40) cc_final: 0.8129 (tp40) REVERT: G 139 GLU cc_start: 0.9121 (tp30) cc_final: 0.8835 (tp30) REVERT: G 164 ASP cc_start: 0.7544 (t0) cc_final: 0.6968 (t0) REVERT: H 15 LYS cc_start: 0.8490 (mtpp) cc_final: 0.8235 (mtpp) REVERT: H 39 ARG cc_start: 0.9050 (ttm-80) cc_final: 0.8715 (mmt90) REVERT: H 57 GLU cc_start: 0.8303 (mp0) cc_final: 0.7683 (tp30) REVERT: H 114 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8693 (mm) REVERT: H 117 ASP cc_start: 0.9043 (m-30) cc_final: 0.8733 (m-30) REVERT: H 129 PHE cc_start: 0.8687 (p90) cc_final: 0.8362 (p90) REVERT: H 141 MET cc_start: 0.8788 (mmm) cc_final: 0.8563 (mmm) REVERT: H 169 GLU cc_start: 0.8425 (tp30) cc_final: 0.8109 (tm-30) REVERT: H 184 ASN cc_start: 0.8478 (t0) cc_final: 0.8149 (t0) REVERT: I 40 HIS cc_start: 0.4638 (OUTLIER) cc_final: 0.3823 (m90) REVERT: I 46 ARG cc_start: 0.8094 (mmm160) cc_final: 0.7233 (mmm160) REVERT: I 58 GLN cc_start: 0.8519 (OUTLIER) cc_final: 0.6794 (mp10) REVERT: I 72 ARG cc_start: 0.9266 (mtm180) cc_final: 0.8910 (mtm180) REVERT: I 73 ASN cc_start: 0.9147 (m-40) cc_final: 0.8388 (m110) REVERT: I 77 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8246 (mt-10) REVERT: I 103 ARG cc_start: 0.8635 (mmt180) cc_final: 0.8317 (tpt-90) REVERT: J 30 PHE cc_start: 0.8728 (m-80) cc_final: 0.8333 (m-80) REVERT: J 63 MET cc_start: 0.9091 (tmm) cc_final: 0.8860 (tmm) REVERT: J 64 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8164 (mp0) REVERT: J 70 MET cc_start: 0.8189 (ttm) cc_final: 0.7768 (ttm) REVERT: J 96 GLN cc_start: 0.8666 (mm-40) cc_final: 0.8342 (mm110) REVERT: J 111 ARG cc_start: 0.7118 (ttm-80) cc_final: 0.6583 (mtm180) REVERT: J 121 ASN cc_start: 0.8017 (OUTLIER) cc_final: 0.7779 (p0) REVERT: J 155 LYS cc_start: 0.9087 (ptmt) cc_final: 0.8585 (ptmm) REVERT: K 4 TYR cc_start: 0.8322 (m-10) cc_final: 0.8001 (m-80) REVERT: K 44 ARG cc_start: 0.8656 (ttp-110) cc_final: 0.8235 (ptm160) REVERT: L 61 PHE cc_start: 0.8911 (t80) cc_final: 0.8633 (t80) REVERT: L 119 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8615 (pt) REVERT: M 51 GLU cc_start: 0.8279 (tm-30) cc_final: 0.7961 (tm-30) REVERT: M 59 GLU cc_start: 0.6859 (tm-30) cc_final: 0.6325 (tm-30) REVERT: M 65 PHE cc_start: 0.7576 (t80) cc_final: 0.7269 (t80) REVERT: M 76 ARG cc_start: 0.7341 (tpt-90) cc_final: 0.6397 (tpt-90) REVERT: M 87 ARG cc_start: 0.8800 (mmt90) cc_final: 0.8501 (mmt90) REVERT: M 126 CYS cc_start: 0.8312 (m) cc_final: 0.7900 (t) REVERT: N 5 TYR cc_start: 0.8173 (m-10) cc_final: 0.7968 (m-10) REVERT: N 19 PHE cc_start: 0.7495 (m-80) cc_final: 0.7018 (m-80) REVERT: N 45 MET cc_start: 0.8534 (ppp) cc_final: 0.8302 (ppp) REVERT: N 74 GLN cc_start: 0.7902 (mt0) cc_final: 0.7279 (mp10) REVERT: N 128 LYS cc_start: 0.8011 (tppt) cc_final: 0.7654 (tppt) REVERT: N 129 ARG cc_start: 0.7999 (ptp90) cc_final: 0.7667 (ptp90) REVERT: O 42 LEU cc_start: 0.8197 (tp) cc_final: 0.7677 (tp) REVERT: O 46 LYS cc_start: 0.6960 (mtmt) cc_final: 0.6689 (mtpp) REVERT: O 56 HIS cc_start: 0.7759 (OUTLIER) cc_final: 0.6661 (t-90) REVERT: O 64 GLN cc_start: 0.8347 (OUTLIER) cc_final: 0.7648 (mm110) REVERT: O 88 MET cc_start: 0.9424 (mmm) cc_final: 0.9180 (mmm) REVERT: P 67 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8223 (mm-30) REVERT: P 68 ARG cc_start: 0.8204 (mmt180) cc_final: 0.7749 (mmt180) REVERT: P 78 ILE cc_start: 0.8820 (OUTLIER) cc_final: 0.8560 (tp) REVERT: P 124 LYS cc_start: 0.7656 (OUTLIER) cc_final: 0.6910 (pttt) REVERT: Q 13 ARG cc_start: 0.8071 (ttp80) cc_final: 0.7868 (ttp-170) REVERT: Q 87 LYS cc_start: 0.8533 (tmtt) cc_final: 0.8301 (tmtt) REVERT: Q 88 ASP cc_start: 0.7891 (m-30) cc_final: 0.7591 (m-30) REVERT: R 12 LYS cc_start: 0.8737 (mttt) cc_final: 0.8387 (ttpt) REVERT: R 70 ARG cc_start: 0.8682 (ptp90) cc_final: 0.7860 (ptm160) REVERT: T 57 ARG cc_start: 0.8991 (ttt-90) cc_final: 0.8732 (tmm-80) REVERT: T 77 TYR cc_start: 0.8513 (t80) cc_final: 0.8299 (t80) REVERT: T 88 ARG cc_start: 0.6129 (OUTLIER) cc_final: 0.5239 (mmm-85) REVERT: U 51 ARG cc_start: 0.7576 (ttp80) cc_final: 0.7288 (ttp80) REVERT: U 77 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8237 (mt-10) REVERT: V 17 GLU cc_start: 0.7804 (tt0) cc_final: 0.7414 (tt0) REVERT: W 30 ASN cc_start: 0.9335 (t0) cc_final: 0.8913 (t0) REVERT: W 47 ARG cc_start: 0.8488 (ttt180) cc_final: 0.8252 (mmm-85) REVERT: W 53 GLN cc_start: 0.8857 (mt0) cc_final: 0.8184 (mt0) REVERT: W 60 ARG cc_start: 0.8483 (mtt180) cc_final: 0.8262 (mtt90) REVERT: X 40 PHE cc_start: 0.8901 (t80) cc_final: 0.8485 (t80) REVERT: X 46 LEU cc_start: 0.9226 (mp) cc_final: 0.8676 (tp) REVERT: Y 24 ARG cc_start: 0.8215 (mtm180) cc_final: 0.7807 (ptp-170) REVERT: Y 47 GLN cc_start: 0.8683 (tp-100) cc_final: 0.8303 (tp40) REVERT: Y 51 ASN cc_start: 0.9252 (m-40) cc_final: 0.8932 (m-40) REVERT: Y 67 HIS cc_start: 0.8513 (OUTLIER) cc_final: 0.7675 (t70) REVERT: Y 83 ASN cc_start: 0.9038 (OUTLIER) cc_final: 0.8434 (p0) REVERT: Z 7 GLU cc_start: 0.6095 (mm-30) cc_final: 0.5317 (mt-10) REVERT: Z 37 TYR cc_start: 0.7146 (OUTLIER) cc_final: 0.6791 (t80) REVERT: Z 45 LYS cc_start: 0.9173 (mmmt) cc_final: 0.8897 (mmmt) outliers start: 355 outliers final: 308 residues processed: 1750 average time/residue: 1.3306 time to fit residues: 4009.0346 Evaluate side-chains 1893 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 1557 time to evaluate : 6.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 67 LYS Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 52 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 136 ASN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 150 GLN Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 19 PHE Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 59 ASP Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 83 THR Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 143 ILE Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 52 MET Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 95 ARG Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 36 TYR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 9 LYS Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 60 LYS 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 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 16 HIS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 73 ARG Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 40 HIS Chi-restraints excluded: chain I residue 58 GLN Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 82 HIS Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 11 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 130 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 58 GLU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 119 LYS Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 64 GLN Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 74 VAL Chi-restraints excluded: chain O residue 75 ASP Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain O residue 100 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 71 HIS Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 53 ASP Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 38 LYS Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 20 LYS Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 43 LYS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 67 HIS Chi-restraints excluded: chain Y residue 83 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 65 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 514 optimal weight: 0.9990 chunk 666 optimal weight: 10.0000 chunk 893 optimal weight: 10.0000 chunk 256 optimal weight: 4.9990 chunk 773 optimal weight: 10.0000 chunk 123 optimal weight: 30.0000 chunk 233 optimal weight: 5.9990 chunk 839 optimal weight: 50.0000 chunk 351 optimal weight: 7.9990 chunk 862 optimal weight: 10.0000 chunk 106 optimal weight: 0.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 HIS ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 8 GLN B 3 GLN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 24 ASN ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 188 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3874 r_free = 0.3874 target = 0.118380 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.091216 restraints weight = 425962.928| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.093453 restraints weight = 129917.815| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.094727 restraints weight = 67502.085| |-----------------------------------------------------------------------------| r_work (final): 0.3470 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3471 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3471 r_free = 0.3471 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3470 r_free = 0.3470 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.02 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3470 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 moved from start: 0.5463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 163219 Z= 0.240 Angle : 0.676 17.540 244202 Z= 0.342 Chirality : 0.037 0.429 31236 Planarity : 0.005 0.064 13084 Dihedral : 23.652 179.660 81772 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 20.66 Ramachandran Plot: Outliers : 0.19 % Allowed : 10.09 % Favored : 89.73 % Rotamer: Outliers : 6.07 % Allowed : 30.56 % Favored : 63.37 % 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: -2.42 (0.10), residues: 5919 helix: -0.55 (0.12), residues: 1863 sheet: -1.72 (0.16), residues: 946 loop : -2.27 (0.11), residues: 3110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP X 33 HIS 0.019 0.001 HIS X 13 PHE 0.059 0.002 PHE g 46 TYR 0.038 0.002 TYR K 4 ARG 0.012 0.001 ARG G 221 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53616.44 seconds wall clock time: 931 minutes 16.84 seconds (55876.84 seconds total)