Starting phenix.real_space_refine on Mon Feb 26 18:28:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdf_21634/02_2024/6wdf_21634_updated.pdb" } resolution = 3.3 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= 0.117 sd= 0.971 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 4727 5.49 5 S 154 5.16 5 C 74754 2.51 5 N 27663 2.21 5 O 41284 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 22": "OE1" <-> "OE2" Residue "b ASP 71": "OD1" <-> "OD2" Residue "b GLU 193": "OE1" <-> "OE2" Residue "b GLU 235": "OE1" <-> "OE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c GLU 28": "OE1" <-> "OE2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c GLU 81": "OE1" <-> "OE2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ASP 181": "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 ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d ASP 116": "OD1" <-> "OD2" Residue "d ASP 145": "OD1" <-> "OD2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 176": "OD1" <-> "OD2" Residue "e ASP 9": "OD1" <-> "OD2" Residue "e GLU 18": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ASP 55": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e 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 139": "OE1" <-> "OE2" Residue "e ASP 143": "OD1" <-> "OD2" Residue "e ASP 146": "OD1" <-> "OD2" Residue "e ASP 162": "OD1" <-> "OD2" Residue "e GLU 164": "OE1" <-> "OE2" Residue "e ASP 173": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 55": "OD1" <-> "OD2" 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 55": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g ASP 101": "OD1" <-> "OD2" Residue "g GLU 137": "OE1" <-> "OE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k ASP 12": "OD1" <-> "OD2" Residue "k GLU 110": "OE1" <-> "OE2" Residue "k GLU 121": "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 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" 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 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m GLU 47": "OE1" <-> "OE2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m GLU 75": "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 ARG 96": "NH1" <-> "NH2" Residue "n ASP 106": "OD1" <-> "OD2" 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 ARG 25": "NH1" <-> "NH2" Residue "o GLU 80": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ASP 93": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 67": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "p GLU 111": "OE1" <-> "OE2" 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 ASP 101": "OD1" <-> "OD2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 34": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s GLU 52": "OE1" <-> "OE2" Residue "s GLU 59": "OE1" <-> "OE2" Residue "s ASP 65": "OD1" <-> "OD2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 77": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t ASP 37": "OD1" <-> "OD2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t ASP 79": "OD1" <-> "OD2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 17": "OD1" <-> "OD2" Residue "u ASP 80": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 66": "OD1" <-> "OD2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w ASP 52": "OD1" <-> "OD2" Residue "w PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "C PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "F GLU 30": "OE1" <-> "OE2" Residue "G ASP 87": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G ASP 122": "OD1" <-> "OD2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G ASP 166": "OD1" <-> "OD2" Residue "G GLU 168": "OE1" <-> "OE2" Residue "G ASP 191": "OD1" <-> "OD2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G ASP 204": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 45": "OE1" <-> "OE2" Residue "H GLU 104": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 160": "OE1" <-> "OE2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "I TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 34": "OE1" <-> "OE2" Residue "I ASP 49": "OD1" <-> "OD2" Residue "I TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 140": "OD1" <-> "OD2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 150": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K GLU 23": "OE1" <-> "OE2" Residue "L ASP 14": "OD1" <-> "OD2" Residue "L GLU 59": "OE1" <-> "OE2" Residue "L GLU 66": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L ASP 112": "OD1" <-> "OD2" Residue "M GLU 46": "OE1" <-> "OE2" Residue "M GLU 59": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M ASP 89": "OD1" <-> "OD2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N GLU 91": "OE1" <-> "OE2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O GLU 66": "OE1" <-> "OE2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "P ASP 71": "OD1" <-> "OD2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q GLU 75": "OE1" <-> "OE2" Residue "Q ASP 88": "OD1" <-> "OD2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R ASP 41": "OD1" <-> "OD2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "T GLU 82": "OE1" <-> "OE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U ASP 55": "OD1" <-> "OD2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "V PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 59": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "X GLU 23": "OE1" <-> "OE2" Residue "X ASP 26": "OD1" <-> "OD2" Residue "Y GLU 14": "OE1" <-> "OE2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Z GLU 7": "OE1" <-> "OE2" Residue "Z PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 181": "OD1" <-> "OD2" Residue "a ASP 183": "OD1" <-> "OD2" Residue "7 PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 148582 Number of models: 1 Model: "" Number of chains: 57 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': 91, 'rna2p_pyr': 49, 'rna3p_pur': 783, 'rna3p_pyr': 616} Link IDs: {'rna2p': 140, 'rna3p': 1398} 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': 212, 'rna2p_pyr': 96, 'rna3p_pur': 1462, 'rna3p_pyr': 1133} Link IDs: {'rna2p': 308, 'rna3p': 2594} 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': 7, 'rna2p_pyr': 6, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 13, 'rna3p': 63} 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: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 1640 Classifications: {'RNA': 76, 'peptide': 2} Modifications used: {'5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 2, 'rna3p_pur': 32, 'rna3p_pyr': 35} Link IDs: {'NMTRANS': 1, 'rna2p': 8, 'rna3p': 67, None: 1} Not linked: pdbres=" A 7 76 " pdbres="PHE 7 101 " Chain breaks: 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 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: 56.40, per 1000 atoms: 0.38 Number of scatterers: 148582 At special positions: 0 Unit cell: (275.931, 263.934, 242.606, 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 4727 15.00 O 41284 8.00 N 27663 7.00 C 74754 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 64.19 Conformation dependent library (CDL) restraints added in 7.0 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: 182 helices and 70 sheets defined 38.6% alpha, 16.8% beta 1438 base pairs and 2759 stacking pairs defined. Time for finding SS restraints: 74.72 Creating SS restraints... Processing helix chain 'b' and resid 10 through 16 removed outlier: 7.159A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 10 through 16' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.541A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 3.823A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.869A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.181A 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: 6.155A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'b' and resid 196 through 201 removed outlier: 4.323A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 56 through 61 removed outlier: 5.796A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 removed outlier: 3.922A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 97 through 103 removed outlier: 3.793A pdb=" N LEU c 100 " --> pdb=" O SER c 97 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ASP c 103 " --> pdb=" O LEU c 100 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.843A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.653A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.683A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.863A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 5.574A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.710A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE e 19 " --> pdb=" O LEU e 15 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 61 removed outlier: 4.157A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.137A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 4.975A 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: 6.385A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 4.788A 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: 3.575A pdb=" N ALA e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 138 removed outlier: 4.186A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) Proline residue: e 138 - end of helix Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.403A 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: 3.570A pdb=" N GLY f 65 " --> pdb=" O TRP f 61 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR f 66 " --> pdb=" O ALA f 62 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER f 73 " --> pdb=" O ALA f 69 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.625A pdb=" N GLY f 141 " --> pdb=" O LYS f 137 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.533A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 49 Processing helix chain 'g' and resid 50 through 72 removed outlier: 3.633A pdb=" N LEU g 54 " --> pdb=" O ARG g 50 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ALA g 56 " --> pdb=" O ALA g 52 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 5.129A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.701A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.661A pdb=" N LYS h 37 " --> pdb=" O VAL h 33 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET h 38 " --> pdb=" O THR h 34 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 59 through 71 removed outlier: 4.398A pdb=" N VAL h 64 " --> pdb=" O LEU h 60 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU h 65 " --> pdb=" O ARG h 61 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.070A pdb=" N CYS h 71 " --> pdb=" O THR h 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 106 removed outlier: 3.896A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 5.668A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 24 through 29 removed outlier: 3.748A pdb=" N GLY i 28 " --> pdb=" O GLY i 24 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.802A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP i 46 " --> pdb=" O ASN i 42 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.564A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 113 removed outlier: 3.741A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS i 112 " --> pdb=" O ILE i 108 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.761A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.499A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) removed outlier: 5.274A 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: 4.735A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 114 removed outlier: 6.233A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 109 through 114' Processing helix chain 'l' and resid 37 through 42 removed outlier: 4.049A pdb=" N ARG l 41 " --> pdb=" O GLY l 37 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N SER l 42 " --> pdb=" O GLN l 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 37 through 42' Processing helix chain 'l' and resid 56 through 62 Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 4.092A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 85 removed outlier: 3.976A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N LYS l 84 " --> pdb=" O SER l 80 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL l 85 " --> pdb=" O ASP l 81 " (cutoff:3.500A) Processing helix chain 'l' and resid 91 through 99 removed outlier: 4.897A pdb=" N LEU l 95 " --> pdb=" O ASP l 91 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N LYS l 96 " --> pdb=" O LEU l 92 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.556A pdb=" N ALA l 137 " --> pdb=" O ALA l 133 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.603A pdb=" N ILE m 46 " --> pdb=" O THR m 42 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU m 47 " --> pdb=" O ALA m 43 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.529A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA m 121 " --> pdb=" O PHE m 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.512A 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 Processing helix chain 'n' and resid 38 through 58 removed outlier: 3.661A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.546A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.915A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 4.319A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 89 removed outlier: 5.009A pdb=" N SER n 89 " --> pdb=" O PRO n 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 20 removed outlier: 3.719A pdb=" N ALA o 6 " --> pdb=" O ASP o 2 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 3.662A pdb=" N GLU o 60 " --> pdb=" O LYS o 56 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.523A pdb=" N GLY o 75 " --> pdb=" O ALA o 71 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.657A pdb=" N ALA o 110 " --> pdb=" O LEU o 106 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.562A pdb=" N GLN p 6 " --> pdb=" O ASN p 2 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLN p 9 " --> pdb=" O LYS p 5 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 103 removed outlier: 4.673A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.225A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS q 14 " --> pdb=" O ARG q 10 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.324A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 39 through 72 removed outlier: 4.173A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.525A pdb=" N PHE q 78 " --> pdb=" O SER q 74 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.818A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG s 18 " --> pdb=" O ALA s 14 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.613A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 Processing helix chain 't' and resid 1 through 11 removed outlier: 4.632A pdb=" N GLU t 5 " --> pdb=" O MET t 1 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ARG t 6 " --> pdb=" O ILE t 2 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU t 7 " --> pdb=" O ARG t 3 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU t 8 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 27 Processing helix chain 't' and resid 39 through 51 Processing helix chain 'u' and resid 65 through 70 removed outlier: 4.156A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.327A 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: 3.504A pdb=" N SER v 17 " --> pdb=" O GLY v 13 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 3.881A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.778A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE x 58 " --> pdb=" O GLY x 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 removed outlier: 3.532A pdb=" N VAL x 66 " --> pdb=" O GLY x 62 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY x 74 " --> pdb=" O LEU x 70 " (cutoff:3.500A) Processing helix chain 'y' and resid 1 through 6 removed outlier: 3.644A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.556A pdb=" N LEU y 14 " --> pdb=" O SER y 10 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASN y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 63 removed outlier: 4.483A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL y 46 " --> pdb=" O LEU y 42 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG y 47 " --> pdb=" O LEU y 43 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG y 48 " --> pdb=" O LYS y 44 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU y 56 " --> pdb=" O ARG y 52 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) removed outlier: 5.097A 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: 3.682A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.518A pdb=" N ARG B 16 " --> pdb=" O ARG B 12 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.566A pdb=" N HIS D 16 " --> pdb=" O ARG D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 24 removed outlier: 4.989A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 38 removed outlier: 3.519A pdb=" N ARG D 35 " --> pdb=" O LEU D 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.658A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 4.784A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ALA E 36 " --> pdb=" O LEU E 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 31 through 36' Processing helix chain 'E' and resid 37 through 45 removed outlier: 3.668A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 50 through 62 removed outlier: 4.553A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 Processing helix chain 'G' and resid 26 through 31 removed outlier: 3.638A pdb=" N ILE G 30 " --> pdb=" O MET G 26 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N PHE G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 26 through 31' Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.756A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix Processing helix chain 'G' and resid 75 through 87 removed outlier: 4.349A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N SER G 85 " --> pdb=" O ASP G 81 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 5.334A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.732A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 5.043A 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: 3.948A pdb=" N MET G 135 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS G 142 " --> pdb=" O ARG G 138 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU G 144 " --> pdb=" O LEU G 140 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.546A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 191 through 196 removed outlier: 4.535A pdb=" N VAL G 195 " --> pdb=" O ASP G 191 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N ASP G 196 " --> pdb=" O PRO G 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 191 through 196' Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.680A pdb=" N VAL G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR G 210 " --> pdb=" O ILE G 206 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.705A pdb=" N THR H 43 " --> pdb=" O ARG H 39 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU H 45 " --> pdb=" O TYR H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.510A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.506A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 removed outlier: 4.450A pdb=" N ASP H 111 " --> pdb=" O LYS H 107 " (cutoff:3.500A) removed outlier: 5.464A 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: 3.688A pdb=" N GLN H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.586A pdb=" N ALA H 132 " --> pdb=" O MET H 128 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL H 137 " --> pdb=" O MET H 133 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLN H 138 " --> pdb=" O LYS H 134 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN H 139 " --> pdb=" O ARG H 135 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ALA H 140 " --> pdb=" O ALA H 136 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 3.652A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.669A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.636A pdb=" N ASN I 73 " --> pdb=" O ARG I 69 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG I 80 " --> pdb=" O LYS I 76 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 4.058A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.506A pdb=" N ARG I 114 " --> pdb=" O ARG I 110 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 6.111A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.017A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.810A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.503A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLY J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 146 removed outlier: 3.631A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA J 138 " --> pdb=" O ASN J 134 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.612A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.864A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 18 removed outlier: 4.083A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 33 Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.699A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG K 79 " --> pdb=" O GLU K 75 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE K 80 " --> pdb=" O THR K 76 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.822A pdb=" N PHE L 25 " --> pdb=" O LEU L 21 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE L 28 " --> pdb=" O LYS L 24 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.565A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.744A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE L 61 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 110 removed outlier: 3.504A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP L 102 " --> pdb=" O LEU L 98 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.773A pdb=" N ASN L 121 " --> pdb=" O LEU L 117 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA L 127 " --> pdb=" O LEU L 123 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.628A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.672A pdb=" N ARG M 12 " --> pdb=" O ASP M 8 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.585A pdb=" N VAL M 33 " --> pdb=" O SER M 29 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL M 38 " --> pdb=" O ALA M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.634A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 46 through 53 Proline residue: N 50 - end of helix removed outlier: 3.951A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 46 through 53' Processing helix chain 'N' and resid 70 through 87 removed outlier: 5.146A pdb=" N MET N 87 " --> pdb=" O THR N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.627A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU N 97 " --> pdb=" O LEU N 93 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 31 removed outlier: 4.227A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.074A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.772A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 59 removed outlier: 4.480A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.482A 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 74 removed outlier: 5.714A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.515A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.563A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 21 through 26 removed outlier: 7.379A pdb=" N ALA Q 25 " --> pdb=" O PRO Q 21 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N CYS Q 26 " --> pdb=" O ALA Q 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 21 through 26' Processing helix chain 'R' and resid 13 through 21 removed outlier: 4.185A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.777A pdb=" N ALA R 31 " --> pdb=" O THR R 27 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA R 35 " --> pdb=" O ALA R 31 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 63 removed outlier: 3.650A pdb=" N ILE R 52 " --> pdb=" O SER R 48 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.964A pdb=" N LYS R 77 " --> pdb=" O SER R 73 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 23 removed outlier: 3.605A pdb=" N ARG S 12 " --> pdb=" O ARG S 8 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU S 15 " --> pdb=" O LYS S 11 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N TYR S 19 " --> pdb=" O LEU S 15 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N ALA S 21 " --> pdb=" O ASP S 17 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N LYS S 22 " --> pdb=" O LYS S 18 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.810A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU S 45 " --> pdb=" O TRP S 41 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 55 through 60 removed outlier: 4.026A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ARG S 60 " --> pdb=" O PRO S 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 55 through 60' Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.563A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 4.042A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.130A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 4.007A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.541A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.957A pdb=" N TRP U 60 " --> pdb=" O ARG U 56 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL U 61 " --> pdb=" O ILE U 57 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY U 62 " --> pdb=" O ALA U 58 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.565A pdb=" N LYS U 76 " --> pdb=" O ALA U 72 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 11 through 17 removed outlier: 6.652A pdb=" N GLU W 15 " --> pdb=" O ARG W 11 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL W 17 " --> pdb=" O THR W 13 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 11 through 17' Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.915A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.536A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.611A pdb=" N ARG W 52 " --> pdb=" O ALA W 48 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.514A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY X 25 " --> pdb=" O ALA X 21 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 5.097A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 40 removed outlier: 4.616A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS Y 33 " --> pdb=" O THR Y 29 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL Y 34 " --> pdb=" O PHE Y 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.759A pdb=" N ASP Y 58 " --> pdb=" O GLN Y 54 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLN Y 60 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.579A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.221A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLU Z 23 " --> pdb=" O LYS Z 19 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 32 removed outlier: 5.335A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.700A pdb=" N ARG Z 44 " --> pdb=" O PRO Z 40 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA Z 49 " --> pdb=" O LYS Z 45 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER Z 50 " --> pdb=" O ARG Z 46 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.641A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 4.490A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.517A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA a 191 " --> pdb=" O GLU a 187 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU a 192 " --> pdb=" O ASN a 188 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS a 200 " --> pdb=" O LEU a 196 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 32 through 35 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.770A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 161 through 164 removed outlier: 6.578A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 3 through 9 removed outlier: 4.141A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 11 through 15 removed outlier: 3.549A pdb=" N ILE c 22 " --> pdb=" O ILE c 14 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 36 through 40 removed outlier: 6.523A pdb=" N GLN c 36 " --> pdb=" O ILE c 48 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ILE c 48 " --> pdb=" O GLN c 36 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS c 38 " --> pdb=" O ARG c 46 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ARG c 46 " --> pdb=" O LYS c 38 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N LEU c 40 " --> pdb=" O GLY c 44 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 46 through 51 removed outlier: 5.716A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.478A 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 6 removed outlier: 4.496A pdb=" N SER d 10 " --> pdb=" O LEU d 5 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.864A 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 68 removed outlier: 3.635A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU e 90 " --> pdb=" O ILE e 33 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE e 33 " --> pdb=" O LEU e 90 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N THR e 156 " --> pdb=" O LYS e 32 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR e 34 " --> pdb=" O THR e 154 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 9.032A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 22 through 26 Processing sheet with id= 13, first strand: chain 'f' and resid 40 through 44 removed outlier: 3.790A pdb=" N LYS f 43 " --> pdb=" O THR f 50 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 81 through 88 removed outlier: 3.706A pdb=" N GLY f 134 " --> pdb=" O PHE f 82 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'f' and resid 94 through 97 removed outlier: 3.782A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ALA f 96 " --> pdb=" O ASN f 103 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 2 through 6 removed outlier: 6.085A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 7.279A 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: 6.098A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL g 78 " --> pdb=" O ILE g 143 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL g 147 " --> pdb=" O ILE g 80 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE g 132 " --> pdb=" O ALA g 140 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL g 142 " --> pdb=" O VAL g 130 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER g 131 " --> pdb=" O ARG g 116 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG g 116 " --> pdb=" O SER g 131 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N GLU g 114 " --> pdb=" O GLN g 133 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'h' and resid 24 through 28 Processing sheet with id= 19, first strand: chain 'i' and resid 56 through 61 removed outlier: 4.208A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 52 through 57 removed outlier: 5.255A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'j' and resid 74 through 78 removed outlier: 3.619A pdb=" N ALA j 87 " --> pdb=" O TYR j 74 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'k' and resid 17 through 21 removed outlier: 6.762A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'k' and resid 38 through 41 Processing sheet with id= 24, first strand: chain 'm' and resid 62 through 65 removed outlier: 3.764A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 73 through 76 removed outlier: 6.534A pdb=" N ILE m 73 " --> pdb=" O GLU m 90 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN m 88 " --> pdb=" O GLU m 75 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.159A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS m 34 " --> pdb=" O THR m 129 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'n' and resid 33 through 37 removed outlier: 6.982A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.518A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 37 through 44 Processing sheet with id= 30, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.020A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS p 55 " --> pdb=" O ARG p 52 " (cutoff:3.500A) removed outlier: 7.746A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 11 through 15 removed outlier: 3.501A pdb=" N TYR r 2 " --> pdb=" O ALA r 42 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 19 through 23 removed outlier: 7.137A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'r' and resid 65 through 68 Processing sheet with id= 34, first strand: chain 'r' and resid 71 through 78 removed outlier: 3.793A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 's' and resid 2 through 8 removed outlier: 4.535A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL s 107 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 's' and resid 73 through 79 removed outlier: 3.587A pdb=" N LYS s 73 " --> pdb=" O VAL s 106 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 't' and resid 12 through 15 removed outlier: 5.113A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'u' and resid 39 through 44 removed outlier: 5.091A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL u 41 " --> pdb=" O LYS u 60 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS u 60 " --> pdb=" O VAL u 41 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'u' and resid 82 through 86 Processing sheet with id= 40, first strand: chain 'v' and resid 69 through 72 removed outlier: 3.561A pdb=" N VAL v 72 " --> pdb=" O LEU v 61 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.186A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'w' and resid 61 through 67 Processing sheet with id= 43, first strand: chain 'x' and resid 11 through 18 removed outlier: 6.740A pdb=" N VAL x 12 " --> pdb=" O ARG x 27 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ARG x 27 " --> pdb=" O VAL x 12 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N GLY x 14 " --> pdb=" O LYS x 25 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LYS x 25 " --> pdb=" O GLY x 14 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N ASN x 16 " --> pdb=" O ALA x 23 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ALA x 23 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N SER x 18 " --> pdb=" O LEU x 21 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 45, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.542A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'C' and resid 19 through 23 removed outlier: 3.575A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.560A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'F' and resid 13 through 19 removed outlier: 8.052A pdb=" N ASN F 13 " --> pdb=" O SER F 28 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 26 " --> pdb=" O LYS F 15 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ILE F 23 " --> pdb=" O GLN F 37 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'G' and resid 14 through 17 removed outlier: 5.392A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY G 16 " --> pdb=" O HIS G 38 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'G' and resid 88 through 92 removed outlier: 3.679A pdb=" N GLY G 70 " --> pdb=" O VAL G 91 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU G 160 " --> pdb=" O PRO G 181 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'H' and resid 52 through 58 removed outlier: 3.555A pdb=" N ARG H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL H 55 " --> pdb=" O THR H 66 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR H 66 " --> pdb=" O VAL H 55 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN H 101 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE H 67 " --> pdb=" O ASN H 101 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'H' and resid 164 through 168 removed outlier: 3.829A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.801A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'J' and resid 11 through 15 removed outlier: 3.620A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS J 13 " --> pdb=" O VAL J 37 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N ILE J 29 " --> pdb=" O LYS J 22 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN J 18 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA J 16 " --> pdb=" O LEU J 35 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'J' and resid 83 through 87 removed outlier: 4.815A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG J 92 " --> pdb=" O TYR J 127 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'K' and resid 38 through 42 removed outlier: 4.999A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 71 through 76 removed outlier: 6.702A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LYS L 75 " --> pdb=" O VAL L 86 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 22 through 26 removed outlier: 6.690A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU M 62 " --> pdb=" O ALA M 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL M 24 " --> pdb=" O LEU M 60 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU M 60 " --> pdb=" O VAL M 24 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 73 through 77 removed outlier: 7.666A pdb=" N ILE M 125 " --> pdb=" O VAL M 77 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.452A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 39 through 42 removed outlier: 4.886A pdb=" N LEU O 42 " --> pdb=" O LEU O 71 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU O 71 " --> pdb=" O LEU O 42 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ARG O 7 " --> pdb=" O SER O 101 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.677A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 29 through 34 Processing sheet with id= 64, first strand: chain 'Q' and resid 28 through 32 removed outlier: 5.147A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 34 through 40 removed outlier: 4.996A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.712A pdb=" N ALA U 7 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 6 through 10 removed outlier: 3.700A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'V' and resid 19 through 25 Processing sheet with id= 69, first strand: chain 'X' and resid 45 through 51 removed outlier: 3.767A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 169 through 174 removed outlier: 5.361A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) 1635 hydrogen bonds defined for protein. 4833 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3590 hydrogen bonds 5848 hydrogen bond angles 0 basepair planarities 1438 basepair parallelities 2759 stacking parallelities Total time for adding SS restraints: 248.17 Time building geometry restraints manager: 69.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 29600 1.34 - 1.46: 67920 1.46 - 1.59: 54135 1.59 - 1.71: 9454 1.71 - 1.83: 278 Bond restraints: 161387 Sorted by residual: bond pdb=" CA PRO i 73 " pdb=" C PRO i 73 " ideal model delta sigma weight residual 1.514 1.534 -0.019 5.50e-03 3.31e+04 1.23e+01 bond pdb=" O5' C 7 3 " pdb=" C5' C 7 3 " ideal model delta sigma weight residual 1.420 1.460 -0.040 1.50e-02 4.44e+03 7.21e+00 bond pdb=" O5' G 5 22 " pdb=" C5' G 5 22 " ideal model delta sigma weight residual 1.420 1.458 -0.038 1.50e-02 4.44e+03 6.57e+00 bond pdb=" O5' C 7 2 " pdb=" C5' C 7 2 " ideal model delta sigma weight residual 1.420 1.458 -0.038 1.50e-02 4.44e+03 6.28e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.24e+00 ... (remaining 161382 not shown) Histogram of bond angle deviations from ideal: 99.42 - 106.34: 28708 106.34 - 113.25: 94512 113.25 - 120.16: 59329 120.16 - 127.08: 47110 127.08 - 133.99: 11688 Bond angle restraints: 241347 Sorted by residual: angle pdb=" N LEU Z 59 " pdb=" CA LEU Z 59 " pdb=" C LEU Z 59 " ideal model delta sigma weight residual 112.88 99.42 13.46 1.29e+00 6.01e-01 1.09e+02 angle pdb=" N HIS T 49 " pdb=" CA HIS T 49 " pdb=" C HIS T 49 " ideal model delta sigma weight residual 111.07 121.11 -10.04 1.07e+00 8.73e-01 8.81e+01 angle pdb=" N SER b 87 " pdb=" CA SER b 87 " pdb=" C SER b 87 " ideal model delta sigma weight residual 113.88 103.78 10.10 1.23e+00 6.61e-01 6.74e+01 angle pdb=" N ARG b 213 " pdb=" CA ARG b 213 " pdb=" C ARG b 213 " ideal model delta sigma weight residual 111.40 101.54 9.86 1.22e+00 6.72e-01 6.53e+01 angle pdb=" N THR S 49 " pdb=" CA THR S 49 " pdb=" C THR S 49 " ideal model delta sigma weight residual 111.82 102.65 9.17 1.16e+00 7.43e-01 6.25e+01 ... (remaining 241342 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.97: 92326 35.97 - 71.94: 9845 71.94 - 107.90: 1225 107.90 - 143.87: 13 143.87 - 179.84: 18 Dihedral angle restraints: 103427 sinusoidal: 86265 harmonic: 17162 Sorted by residual: dihedral pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" C2' U 11130 " pdb=" C1' U 11130 " ideal model delta sinusoidal sigma weight residual -35.00 32.08 -67.08 1 8.00e+00 1.56e-02 9.16e+01 dihedral pdb=" C5' U 11130 " pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" O3' U 11130 " ideal model delta sinusoidal sigma weight residual 147.00 80.98 66.02 1 8.00e+00 1.56e-02 8.90e+01 dihedral pdb=" O4' U 12552 " pdb=" C1' U 12552 " pdb=" N1 U 12552 " pdb=" C2 U 12552 " ideal model delta sinusoidal sigma weight residual 200.00 34.50 165.50 1 1.50e+01 4.44e-03 8.40e+01 ... (remaining 103424 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.086: 21800 0.086 - 0.172: 8256 0.172 - 0.258: 710 0.258 - 0.344: 78 0.344 - 0.431: 8 Chirality restraints: 30852 Sorted by residual: chirality pdb=" C3' U 11130 " pdb=" C4' U 11130 " pdb=" O3' U 11130 " pdb=" C2' U 11130 " both_signs ideal model delta sigma weight residual False -2.74 -2.31 -0.43 2.00e-01 2.50e+01 4.64e+00 chirality pdb=" CA PRO C 40 " pdb=" N PRO C 40 " pdb=" C PRO C 40 " pdb=" CB PRO C 40 " both_signs ideal model delta sigma weight residual False 2.72 2.30 0.42 2.00e-01 2.50e+01 4.38e+00 chirality pdb=" CA PRO v 81 " pdb=" N PRO v 81 " pdb=" C PRO v 81 " pdb=" CB PRO v 81 " both_signs ideal model delta sigma weight residual False 2.72 2.31 0.41 2.00e-01 2.50e+01 4.10e+00 ... (remaining 30849 not shown) Planarity restraints: 13007 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G 1 775 " 0.096 2.00e-02 2.50e+03 3.98e-02 4.75e+01 pdb=" N9 G 1 775 " -0.007 2.00e-02 2.50e+03 pdb=" C8 G 1 775 " -0.043 2.00e-02 2.50e+03 pdb=" N7 G 1 775 " -0.038 2.00e-02 2.50e+03 pdb=" C5 G 1 775 " -0.019 2.00e-02 2.50e+03 pdb=" C6 G 1 775 " 0.018 2.00e-02 2.50e+03 pdb=" O6 G 1 775 " 0.061 2.00e-02 2.50e+03 pdb=" N1 G 1 775 " 0.015 2.00e-02 2.50e+03 pdb=" C2 G 1 775 " -0.009 2.00e-02 2.50e+03 pdb=" N2 G 1 775 " -0.020 2.00e-02 2.50e+03 pdb=" N3 G 1 775 " -0.026 2.00e-02 2.50e+03 pdb=" C4 G 1 775 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.086 2.00e-02 2.50e+03 4.49e-02 4.53e+01 pdb=" N1 U 12629 " -0.007 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.016 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.034 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.009 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.008 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.074 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.042 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.044 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 5 6 " 0.078 2.00e-02 2.50e+03 3.52e-02 3.72e+01 pdb=" N9 G 5 6 " -0.001 2.00e-02 2.50e+03 pdb=" C8 G 5 6 " -0.041 2.00e-02 2.50e+03 pdb=" N7 G 5 6 " -0.045 2.00e-02 2.50e+03 pdb=" C5 G 5 6 " -0.015 2.00e-02 2.50e+03 pdb=" C6 G 5 6 " 0.018 2.00e-02 2.50e+03 pdb=" O6 G 5 6 " 0.052 2.00e-02 2.50e+03 pdb=" N1 G 5 6 " 0.018 2.00e-02 2.50e+03 pdb=" C2 G 5 6 " -0.006 2.00e-02 2.50e+03 pdb=" N2 G 5 6 " -0.036 2.00e-02 2.50e+03 pdb=" N3 G 5 6 " -0.009 2.00e-02 2.50e+03 pdb=" C4 G 5 6 " -0.014 2.00e-02 2.50e+03 ... (remaining 13004 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 15822 2.75 - 3.46: 194945 3.46 - 4.18: 471674 4.18 - 4.90: 643336 Nonbonded interactions: 1325778 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.310 3.270 nonbonded pdb=" OG1 THR c 129 " pdb=" O HIS c 140 " model vdw 2.165 2.440 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.239 2.440 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.255 3.040 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.257 2.440 ... (remaining 1325773 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.970 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 10.510 Check model and map are aligned: 1.550 Set scattering table: 1.000 Process input model: 550.350 Find NCS groups from input model: 2.990 Set up NCS constraints: 0.330 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 570.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8083 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 0.040 161387 Z= 0.363 Angle : 0.940 13.457 241347 Z= 0.627 Chirality : 0.079 0.431 30852 Planarity : 0.006 0.071 13007 Dihedral : 22.177 179.840 92351 Min Nonbonded Distance : 1.310 Molprobity Statistics. All-atom Clashscore : 11.93 Ramachandran Plot: Outliers : 1.82 % Allowed : 11.59 % Favored : 86.59 % Rotamer: Outliers : 0.94 % Allowed : 7.11 % Favored : 91.95 % 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: -4.80 (0.08), residues: 5919 helix: -3.73 (0.07), residues: 1742 sheet: -2.56 (0.15), residues: 898 loop : -3.12 (0.09), residues: 3279 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.006 TRP e 96 HIS 0.001 0.000 HIS J 82 PHE 0.033 0.005 PHE q 100 TYR 0.050 0.006 TYR s 38 ARG 0.007 0.001 ARG b 261 *********************** 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 2053 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 2007 time to evaluate : 6.337 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.7599 (t70) cc_final: 0.7141 (t70) REVERT: b 42 ARG cc_start: 0.9079 (OUTLIER) cc_final: 0.8749 (mpt-90) REVERT: b 78 GLU cc_start: 0.8887 (tt0) cc_final: 0.8589 (tt0) REVERT: b 83 ASP cc_start: 0.8397 (t0) cc_final: 0.7968 (t0) REVERT: b 90 ILE cc_start: 0.9533 (pt) cc_final: 0.9318 (pt) REVERT: b 99 GLU cc_start: 0.7851 (pt0) cc_final: 0.7338 (pt0) REVERT: b 114 GLN cc_start: 0.7471 (tt0) cc_final: 0.7162 (tm-30) REVERT: b 184 GLU cc_start: 0.8330 (mp0) cc_final: 0.7754 (pm20) REVERT: b 187 CYS cc_start: 0.6319 (m) cc_final: 0.6027 (m) REVERT: b 247 TRP cc_start: 0.8566 (m-90) cc_final: 0.8063 (m-10) REVERT: b 255 LYS cc_start: 0.8820 (mttp) cc_final: 0.8598 (mttm) REVERT: c 28 GLU cc_start: 0.8366 (tm-30) cc_final: 0.8068 (tm-30) REVERT: d 145 ASP cc_start: 0.7098 (t0) cc_final: 0.6825 (t0) REVERT: d 200 LEU cc_start: 0.8181 (mp) cc_final: 0.7522 (mp) REVERT: e 7 TYR cc_start: 0.8453 (t80) cc_final: 0.8200 (t80) REVERT: e 19 PHE cc_start: 0.8992 (m-80) cc_final: 0.8724 (m-80) REVERT: e 96 TRP cc_start: 0.8826 (m100) cc_final: 0.8548 (m100) REVERT: e 109 ARG cc_start: 0.8814 (mtp-110) cc_final: 0.8584 (mtp-110) REVERT: e 121 PHE cc_start: 0.8262 (m-80) cc_final: 0.7997 (m-10) REVERT: e 129 MET cc_start: 0.7030 (ppp) cc_final: 0.6571 (ppp) REVERT: e 141 ASP cc_start: 0.9054 (p0) cc_final: 0.8819 (p0) REVERT: e 146 ASP cc_start: 0.8184 (p0) cc_final: 0.7671 (m-30) REVERT: f 25 ILE cc_start: 0.7448 (mt) cc_final: 0.7211 (pt) REVERT: f 46 ASP cc_start: 0.8313 (m-30) cc_final: 0.7321 (m-30) REVERT: f 72 ASN cc_start: 0.9042 (t0) cc_final: 0.8770 (t0) REVERT: f 75 VAL cc_start: 0.8829 (t) cc_final: 0.8473 (p) REVERT: f 76 ILE cc_start: 0.9095 (mm) cc_final: 0.8712 (tp) REVERT: f 86 LEU cc_start: 0.9116 (mp) cc_final: 0.8821 (mp) REVERT: f 87 GLN cc_start: 0.7195 (tt0) cc_final: 0.6898 (tp-100) REVERT: f 93 TYR cc_start: 0.8008 (m-80) cc_final: 0.7765 (m-80) REVERT: f 148 ARG cc_start: 0.8437 (ttt-90) cc_final: 0.7981 (ttt90) REVERT: i 116 MET cc_start: 0.0482 (mmp) cc_final: -0.1228 (ttm) REVERT: j 37 ARG cc_start: 0.9009 (ttt180) cc_final: 0.8666 (ttt-90) REVERT: j 98 GLU cc_start: 0.8218 (pt0) cc_final: 0.7920 (pt0) REVERT: k 13 ASN cc_start: 0.7974 (p0) cc_final: 0.7580 (p0) REVERT: k 14 SER cc_start: 0.8317 (p) cc_final: 0.7707 (p) REVERT: k 73 ASP cc_start: 0.8113 (p0) cc_final: 0.7896 (p0) REVERT: k 78 ARG cc_start: 0.8373 (mtm180) cc_final: 0.8137 (mtm-85) REVERT: k 90 ASN cc_start: 0.8275 (p0) cc_final: 0.7923 (p0) REVERT: k 100 PHE cc_start: 0.8364 (m-80) cc_final: 0.8140 (m-80) REVERT: k 111 LYS cc_start: 0.9099 (pttt) cc_final: 0.8762 (pttm) REVERT: k 112 PHE cc_start: 0.8749 (m-80) cc_final: 0.8540 (m-10) REVERT: k 114 LYS cc_start: 0.9017 (tptt) cc_final: 0.8789 (tppp) REVERT: l 36 LYS cc_start: 0.8507 (mttt) cc_final: 0.8252 (mttp) REVERT: l 57 LEU cc_start: 0.8660 (tp) cc_final: 0.8386 (tt) REVERT: l 76 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6688 (mm-30) REVERT: l 79 LEU cc_start: 0.9322 (mt) cc_final: 0.9110 (mt) REVERT: l 100 ILE cc_start: 0.9171 (pt) cc_final: 0.8845 (mp) REVERT: l 121 THR cc_start: 0.9027 (m) cc_final: 0.8484 (p) REVERT: m 47 GLU cc_start: 0.8098 (tp30) cc_final: 0.7716 (tp30) REVERT: m 62 LYS cc_start: 0.8952 (tppt) cc_final: 0.8732 (mmmm) REVERT: m 82 MET cc_start: 0.7859 (mmp) cc_final: 0.7531 (mmp) REVERT: m 109 PRO cc_start: 0.8895 (Cg_exo) cc_final: 0.8622 (Cg_endo) REVERT: m 110 GLU cc_start: 0.8637 (tm-30) cc_final: 0.7918 (tm-30) REVERT: n 54 LEU cc_start: 0.8878 (tp) cc_final: 0.8651 (tp) REVERT: n 62 ASN cc_start: 0.8705 (m110) cc_final: 0.8239 (m-40) REVERT: n 73 ASN cc_start: 0.8108 (m-40) cc_final: 0.7636 (t0) REVERT: n 78 LYS cc_start: 0.8449 (tptt) cc_final: 0.8198 (tppt) REVERT: n 94 TYR cc_start: 0.8911 (m-80) cc_final: 0.8363 (m-80) REVERT: n 107 ASN cc_start: 0.8664 (t0) cc_final: 0.7995 (t0) REVERT: o 10 ARG cc_start: 0.7842 (mtm180) cc_final: 0.7297 (ttm-80) REVERT: o 38 GLN cc_start: 0.8552 (pt0) cc_final: 0.8251 (pm20) REVERT: o 46 GLU cc_start: 0.7780 (pt0) cc_final: 0.6936 (pm20) REVERT: o 63 LYS cc_start: 0.8505 (tppt) cc_final: 0.7959 (tmtt) REVERT: o 84 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8863 (mm-30) REVERT: o 85 LYS cc_start: 0.9516 (mmtt) cc_final: 0.9308 (tppp) REVERT: o 102 ARG cc_start: 0.9381 (mtm180) cc_final: 0.8505 (ttm-80) REVERT: o 104 GLN cc_start: 0.8946 (tt0) cc_final: 0.8496 (tp40) REVERT: p 7 LEU cc_start: 0.9019 (tp) cc_final: 0.8805 (tp) REVERT: p 10 GLU cc_start: 0.8273 (pt0) cc_final: 0.7827 (pt0) REVERT: p 36 LYS cc_start: 0.8358 (mmmt) cc_final: 0.8133 (mmtm) REVERT: p 42 PHE cc_start: 0.8706 (t80) cc_final: 0.8227 (t80) REVERT: p 63 ILE cc_start: 0.9233 (mt) cc_final: 0.8999 (tt) REVERT: p 86 LYS cc_start: 0.8489 (mmtm) cc_final: 0.8201 (mmtp) REVERT: p 87 ARG cc_start: 0.8204 (mtp-110) cc_final: 0.7540 (mtp-110) REVERT: q 27 ARG cc_start: 0.8059 (mtp180) cc_final: 0.7656 (mtp180) REVERT: q 51 GLN cc_start: 0.8611 (tm-30) cc_final: 0.8155 (tm-30) REVERT: q 55 GLN cc_start: 0.8285 (mt0) cc_final: 0.7904 (mt0) REVERT: q 65 ASN cc_start: 0.8884 (t0) cc_final: 0.8538 (t0) REVERT: q 70 GLN cc_start: 0.8508 (tt0) cc_final: 0.8247 (mt0) REVERT: q 91 ARG cc_start: 0.8043 (mtt90) cc_final: 0.7335 (mtt90) REVERT: r 6 GLN cc_start: 0.8285 (mt0) cc_final: 0.7707 (mt0) REVERT: r 11 GLN cc_start: 0.8491 (mp10) cc_final: 0.8190 (mp10) REVERT: r 27 ILE cc_start: 0.8446 (mm) cc_final: 0.8097 (mm) REVERT: r 101 ILE cc_start: 0.9410 (mm) cc_final: 0.9079 (mm) REVERT: s 6 LYS cc_start: 0.8683 (ptpt) cc_final: 0.8418 (ptpp) REVERT: s 51 LEU cc_start: 0.9363 (tp) cc_final: 0.9104 (tt) REVERT: s 55 ILE cc_start: 0.8648 (mt) cc_final: 0.8423 (mt) REVERT: t 6 ARG cc_start: 0.8896 (ttt90) cc_final: 0.8301 (ttt90) REVERT: t 12 ARG cc_start: 0.8168 (mmm160) cc_final: 0.7926 (mmm160) REVERT: t 28 ASN cc_start: 0.7510 (t0) cc_final: 0.7241 (t0) REVERT: t 48 GLN cc_start: 0.8835 (tp-100) cc_final: 0.8582 (tp40) REVERT: t 59 ASN cc_start: 0.8523 (m110) cc_final: 0.8215 (m110) REVERT: t 77 ARG cc_start: 0.8811 (mmt90) cc_final: 0.8586 (mmt90) REVERT: t 93 LEU cc_start: 0.5223 (mt) cc_final: 0.4885 (tt) REVERT: u 35 VAL cc_start: 0.8633 (OUTLIER) cc_final: 0.8391 (p) REVERT: u 64 ILE cc_start: 0.7246 (tt) cc_final: 0.6996 (tt) REVERT: u 65 GLN cc_start: 0.8228 (mm110) cc_final: 0.7641 (mt0) REVERT: u 80 ASP cc_start: 0.8391 (t0) cc_final: 0.8003 (t0) REVERT: u 85 ARG cc_start: 0.8260 (ptp-170) cc_final: 0.8048 (mtm110) REVERT: u 95 PHE cc_start: 0.8841 (m-80) cc_final: 0.8462 (m-80) REVERT: u 98 ASN cc_start: 0.8774 (t0) cc_final: 0.8166 (t0) REVERT: v 31 TYR cc_start: 0.8244 (p90) cc_final: 0.7978 (p90) REVERT: v 43 ASP cc_start: 0.8430 (t70) cc_final: 0.8117 (t0) REVERT: v 46 LYS cc_start: 0.9121 (mmtm) cc_final: 0.8836 (mtpt) REVERT: v 47 VAL cc_start: 0.9361 (p) cc_final: 0.8849 (p) REVERT: v 53 LYS cc_start: 0.8172 (mttt) cc_final: 0.7801 (mtpt) REVERT: w 17 LEU cc_start: 0.8776 (mt) cc_final: 0.8532 (mt) REVERT: w 21 ARG cc_start: 0.9115 (mmt90) cc_final: 0.8908 (mtt-85) REVERT: x 5 GLN cc_start: 0.8387 (mm110) cc_final: 0.7948 (mm110) REVERT: x 15 ASN cc_start: 0.8848 (m-40) cc_final: 0.8622 (m110) REVERT: x 61 LYS cc_start: 0.7557 (mttt) cc_final: 0.7201 (mttm) REVERT: x 64 ASP cc_start: 0.8552 (p0) cc_final: 0.8295 (p0) REVERT: x 67 LEU cc_start: 0.9305 (mp) cc_final: 0.8899 (mt) REVERT: y 1 MET cc_start: 0.6167 (ttm) cc_final: 0.5602 (ttm) REVERT: y 40 SER cc_start: 0.8572 (m) cc_final: 0.8004 (t) REVERT: y 41 HIS cc_start: 0.8362 (p-80) cc_final: 0.7781 (p90) REVERT: y 44 LYS cc_start: 0.9296 (tttp) cc_final: 0.9026 (tptp) REVERT: z 24 LEU cc_start: 0.9078 (tp) cc_final: 0.8871 (tp) REVERT: z 55 LYS cc_start: 0.9048 (tppt) cc_final: 0.8674 (tptp) REVERT: B 32 THR cc_start: 0.9246 (m) cc_final: 0.9015 (p) REVERT: B 43 THR cc_start: 0.8162 (p) cc_final: 0.7936 (p) REVERT: B 45 ASP cc_start: 0.8393 (m-30) cc_final: 0.8037 (m-30) REVERT: B 48 TYR cc_start: 0.8934 (t80) cc_final: 0.8523 (t80) REVERT: E 34 LYS cc_start: 0.8798 (ptpt) cc_final: 0.8587 (ptpt) REVERT: E 51 LYS cc_start: 0.7300 (pptt) cc_final: 0.6719 (pttm) REVERT: F 4 ARG cc_start: 0.7422 (mtt90) cc_final: 0.7006 (mtt180) REVERT: G 7 ASP cc_start: 0.8734 (m-30) cc_final: 0.8422 (m-30) REVERT: G 10 LYS cc_start: 0.9352 (mtmt) cc_final: 0.9058 (mttp) REVERT: G 37 VAL cc_start: 0.8026 (t) cc_final: 0.7726 (p) REVERT: G 100 LEU cc_start: 0.9312 (mp) cc_final: 0.8570 (pp) REVERT: G 103 TRP cc_start: 0.8564 (t-100) cc_final: 0.8332 (t-100) REVERT: G 131 LYS cc_start: 0.8406 (ptpp) cc_final: 0.8161 (ptmt) REVERT: G 169 HIS cc_start: 0.8871 (p-80) cc_final: 0.8599 (p90) REVERT: H 21 TRP cc_start: 0.7848 (p-90) cc_final: 0.7534 (p-90) REVERT: H 120 THR cc_start: 0.8563 (t) cc_final: 0.8354 (p) REVERT: H 201 ILE cc_start: 0.7735 (mt) cc_final: 0.7456 (mp) REVERT: I 14 GLU cc_start: 0.4916 (mm-30) cc_final: 0.4703 (mm-30) REVERT: I 59 LYS cc_start: 0.8519 (pttm) cc_final: 0.8229 (pttm) REVERT: I 73 ASN cc_start: 0.8498 (m-40) cc_final: 0.8150 (m-40) REVERT: I 74 TYR cc_start: 0.8752 (m-10) cc_final: 0.8321 (m-80) REVERT: I 181 PHE cc_start: 0.7844 (t80) cc_final: 0.7392 (t80) REVERT: J 82 HIS cc_start: 0.7684 (p90) cc_final: 0.7380 (p-80) REVERT: J 162 GLU cc_start: 0.7978 (tp30) cc_final: 0.7720 (tp30) REVERT: K 35 LYS cc_start: 0.9038 (mptt) cc_final: 0.8777 (mptt) REVERT: K 62 MET cc_start: 0.7527 (mtp) cc_final: 0.7103 (mmm) REVERT: L 65 LEU cc_start: 0.9591 (mt) cc_final: 0.9361 (mt) REVERT: L 70 PRO cc_start: 0.8513 (Cg_endo) cc_final: 0.7770 (Cg_exo) REVERT: L 73 GLU cc_start: 0.8220 (pt0) cc_final: 0.7473 (pm20) REVERT: L 100 MET cc_start: 0.8885 (mtm) cc_final: 0.7820 (ptp) REVERT: L 130 LYS cc_start: 0.8864 (pttt) cc_final: 0.8436 (pttt) REVERT: L 137 ARG cc_start: 0.9534 (ttp-170) cc_final: 0.9245 (ttp80) REVERT: M 35 ILE cc_start: 0.9239 (pt) cc_final: 0.8996 (tp) REVERT: M 59 GLU cc_start: 0.7796 (tm-30) cc_final: 0.7404 (tm-30) REVERT: M 66 GLN cc_start: 0.9055 (mm110) cc_final: 0.8443 (mm110) REVERT: M 83 ARG cc_start: 0.7866 (mmt180) cc_final: 0.7315 (mmp80) REVERT: M 110 MET cc_start: 0.8314 (ptp) cc_final: 0.8095 (ptp) REVERT: N 63 TYR cc_start: 0.7248 (t80) cc_final: 0.6874 (t80) REVERT: N 87 MET cc_start: 0.8090 (mmp) cc_final: 0.7547 (pmm) REVERT: P 41 LEU cc_start: 0.8954 (mt) cc_final: 0.8699 (mp) REVERT: P 108 ASN cc_start: 0.8185 (p0) cc_final: 0.7864 (p0) REVERT: Q 9 LYS cc_start: 0.8623 (mtmm) cc_final: 0.8417 (mmtm) REVERT: Q 114 SER cc_start: 0.7522 (m) cc_final: 0.7293 (m) REVERT: R 86 ARG cc_start: 0.8947 (mtp180) cc_final: 0.8709 (tmm-80) REVERT: T 17 ASP cc_start: 0.8029 (p0) cc_final: 0.7782 (p0) REVERT: T 32 THR cc_start: 0.8719 (m) cc_final: 0.8472 (p) REVERT: T 77 TYR cc_start: 0.8747 (t80) cc_final: 0.8293 (t80) REVERT: T 79 GLN cc_start: 0.9042 (mm-40) cc_final: 0.8569 (mm110) REVERT: U 28 ARG cc_start: 0.7604 (ttp-170) cc_final: 0.7303 (ttt180) REVERT: U 32 PHE cc_start: 0.7843 (p90) cc_final: 0.7264 (p90) REVERT: U 40 ASN cc_start: 0.8130 (t0) cc_final: 0.7911 (t0) REVERT: V 11 VAL cc_start: 0.7948 (t) cc_final: 0.6842 (t) REVERT: V 30 HIS cc_start: 0.8523 (t70) cc_final: 0.7946 (t-90) REVERT: W 25 ILE cc_start: 0.9408 (pt) cc_final: 0.9204 (tt) REVERT: W 37 LYS cc_start: 0.8803 (mtpt) cc_final: 0.8478 (mmtp) REVERT: X 5 LYS cc_start: 0.8733 (ptmt) cc_final: 0.8469 (ptpt) REVERT: X 33 TRP cc_start: 0.8025 (m-90) cc_final: 0.6555 (m-90) REVERT: X 55 GLN cc_start: 0.8497 (tp-100) cc_final: 0.8024 (tm-30) REVERT: X 65 MET cc_start: 0.6370 (mtm) cc_final: 0.5589 (ptp) REVERT: Y 12 GLN cc_start: 0.9263 (tt0) cc_final: 0.8934 (mt0) REVERT: Y 30 PHE cc_start: 0.8500 (m-80) cc_final: 0.8221 (m-80) REVERT: Y 74 HIS cc_start: 0.9278 (m-70) cc_final: 0.8788 (m-70) REVERT: Z 20 ARG cc_start: 0.7624 (ttm110) cc_final: 0.6405 (ttp80) REVERT: Z 36 PHE cc_start: 0.7314 (OUTLIER) cc_final: 0.6820 (t80) REVERT: Z 54 ARG cc_start: 0.7523 (mtm180) cc_final: 0.7149 (ptm160) outliers start: 46 outliers final: 18 residues processed: 2034 average time/residue: 1.3875 time to fit residues: 4700.2413 Evaluate side-chains 1627 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 1606 time to evaluate : 6.143 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 42 ARG Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 886 optimal weight: 30.0000 chunk 795 optimal weight: 10.0000 chunk 441 optimal weight: 40.0000 chunk 271 optimal weight: 9.9990 chunk 536 optimal weight: 0.8980 chunk 425 optimal weight: 50.0000 chunk 822 optimal weight: 40.0000 chunk 318 optimal weight: 10.0000 chunk 500 optimal weight: 0.9990 chunk 612 optimal weight: 20.0000 chunk 953 optimal weight: 10.0000 overall best weight: 6.3792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 20 ASN ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 36 ASN b 127 ASN b 196 ASN c 49 GLN c 130 GLN c 164 GLN d 24 ASN d 97 ASN d 163 ASN e 51 ASN f 63 GLN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN g 133 GLN g 145 ASN h 103 ASN i 18 ASN i 33 ASN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN l 4 ASN l 38 GLN l 54 GLN n 3 HIS ** n 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN o 29 HIS o 38 GLN o 98 GLN p 40 GLN q 43 GLN ** q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 80 ASN r 6 GLN r 82 HIS ** r 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS s 15 GLN t 15 HIS ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN u 73 ASN v 78 GLN ** w 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 5 GLN x 15 ASN x 19 HIS ** x 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 15 ASN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 8 GLN B 18 HIS C 18 HIS ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 145 ASN ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN G 202 ASN H 31 ASN ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 39 GLN ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN I 139 ASN I 151 GLN J 60 GLN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 131 ASN K 55 HIS L 67 ASN ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 100 ASN Q 45 ASN R 13 HIS ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS W 51 GLN Y 12 GLN Z 63 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 203 GLN Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.2394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.121 161387 Z= 0.358 Angle : 0.768 14.764 241347 Z= 0.393 Chirality : 0.044 0.343 30852 Planarity : 0.006 0.111 13007 Dihedral : 22.941 178.074 80580 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 18.18 Ramachandran Plot: Outliers : 0.25 % Allowed : 8.89 % Favored : 90.86 % Rotamer: Outliers : 5.28 % Allowed : 17.46 % Favored : 77.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.54 (0.09), residues: 5919 helix: -1.81 (0.10), residues: 1834 sheet: -2.41 (0.15), residues: 972 loop : -2.69 (0.10), residues: 3113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP b 212 HIS 0.010 0.002 HIS U 59 PHE 0.029 0.002 PHE K 8 TYR 0.025 0.002 TYR Q 37 ARG 0.023 0.001 ARG V 61 *********************** 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 1951 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1692 time to evaluate : 6.274 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: b 24 HIS cc_start: 0.7720 (t70) cc_final: 0.7431 (t70) REVERT: b 42 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.8734 (mpt-90) REVERT: b 69 ASN cc_start: 0.8288 (t0) cc_final: 0.7927 (t0) REVERT: b 83 ASP cc_start: 0.8355 (t0) cc_final: 0.7673 (t0) REVERT: b 86 ARG cc_start: 0.8578 (tpp-160) cc_final: 0.7966 (tpp-160) REVERT: b 184 GLU cc_start: 0.8532 (mp0) cc_final: 0.7998 (mp0) REVERT: b 247 TRP cc_start: 0.8575 (m-90) cc_final: 0.7959 (m-10) REVERT: c 28 GLU cc_start: 0.8249 (tm-30) cc_final: 0.7914 (tm-30) REVERT: c 59 ARG cc_start: 0.8288 (mmm160) cc_final: 0.7845 (mmm160) REVERT: c 74 GLU cc_start: 0.8363 (tp30) cc_final: 0.8127 (tp30) REVERT: c 164 GLN cc_start: 0.8294 (tp40) cc_final: 0.7909 (tp-100) REVERT: c 173 GLN cc_start: 0.8501 (mt0) cc_final: 0.7915 (mt0) REVERT: d 30 GLN cc_start: 0.8774 (tp40) cc_final: 0.8574 (tt0) REVERT: d 62 GLN cc_start: 0.8114 (tp40) cc_final: 0.7869 (tp-100) REVERT: d 145 ASP cc_start: 0.7199 (t0) cc_final: 0.6829 (t0) REVERT: d 198 GLU cc_start: 0.8698 (tp30) cc_final: 0.7752 (tm-30) REVERT: e 7 TYR cc_start: 0.8390 (t80) cc_final: 0.7950 (t80) REVERT: e 19 PHE cc_start: 0.8979 (m-80) cc_final: 0.8755 (m-80) REVERT: e 25 MET cc_start: 0.8932 (mmm) cc_final: 0.8618 (mmm) REVERT: e 37 MET cc_start: 0.7991 (tmm) cc_final: 0.7378 (ttm) REVERT: e 51 ASN cc_start: 0.9110 (m110) cc_final: 0.8436 (m110) REVERT: e 82 TYR cc_start: 0.7919 (t80) cc_final: 0.7545 (t80) REVERT: e 96 TRP cc_start: 0.8892 (m100) cc_final: 0.8557 (m100) REVERT: e 109 ARG cc_start: 0.8775 (mtp-110) cc_final: 0.8085 (mtm110) REVERT: e 134 GLN cc_start: 0.8634 (pm20) cc_final: 0.8243 (pm20) REVERT: e 137 PHE cc_start: 0.8025 (m-80) cc_final: 0.7810 (m-80) REVERT: e 146 ASP cc_start: 0.8220 (p0) cc_final: 0.7668 (m-30) REVERT: e 148 VAL cc_start: 0.4732 (OUTLIER) cc_final: 0.4380 (t) REVERT: f 87 GLN cc_start: 0.7261 (tt0) cc_final: 0.6881 (tp-100) REVERT: f 129 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7332 (tm-30) REVERT: g 22 LYS cc_start: 0.7353 (mttp) cc_final: 0.7099 (mttt) REVERT: g 43 ASN cc_start: 0.8426 (t0) cc_final: 0.8009 (t0) REVERT: i 116 MET cc_start: 0.0760 (mmp) cc_final: -0.0892 (ttm) REVERT: j 44 TYR cc_start: 0.8637 (t80) cc_final: 0.7887 (t80) REVERT: j 142 ILE cc_start: 0.6349 (OUTLIER) cc_final: 0.5888 (tp) REVERT: k 13 ASN cc_start: 0.7934 (p0) cc_final: 0.7621 (p0) REVERT: k 17 ARG cc_start: 0.8154 (tpp80) cc_final: 0.7720 (ttm-80) REVERT: k 66 LYS cc_start: 0.8784 (mtpt) cc_final: 0.8521 (mtpt) REVERT: k 111 LYS cc_start: 0.9212 (pttt) cc_final: 0.8791 (pttm) REVERT: k 112 PHE cc_start: 0.8627 (m-80) cc_final: 0.8415 (m-10) REVERT: l 76 GLU cc_start: 0.6987 (mm-30) cc_final: 0.6510 (mm-30) REVERT: l 121 THR cc_start: 0.9149 (m) cc_final: 0.8700 (p) REVERT: m 30 SER cc_start: 0.8998 (m) cc_final: 0.8778 (t) REVERT: m 47 GLU cc_start: 0.8301 (tp30) cc_final: 0.8045 (tp30) REVERT: m 62 LYS cc_start: 0.8959 (tppt) cc_final: 0.8658 (mmmm) REVERT: m 65 ILE cc_start: 0.9470 (mt) cc_final: 0.9263 (mt) REVERT: m 82 MET cc_start: 0.7650 (mmp) cc_final: 0.7366 (mmp) REVERT: n 24 MET cc_start: 0.7957 (ttp) cc_final: 0.7622 (ttp) REVERT: n 54 LEU cc_start: 0.9042 (tp) cc_final: 0.8698 (tp) REVERT: n 62 ASN cc_start: 0.8751 (m110) cc_final: 0.8467 (m-40) REVERT: n 72 ASP cc_start: 0.7385 (p0) cc_final: 0.7118 (p0) REVERT: n 73 ASN cc_start: 0.8404 (m-40) cc_final: 0.7675 (t0) REVERT: n 107 ASN cc_start: 0.8822 (t0) cc_final: 0.8399 (t0) REVERT: o 9 ARG cc_start: 0.9132 (tmm-80) cc_final: 0.8604 (tmm-80) REVERT: o 10 ARG cc_start: 0.8066 (mtm180) cc_final: 0.7485 (ttp-110) REVERT: o 38 GLN cc_start: 0.8683 (pt0) cc_final: 0.8344 (pm20) REVERT: o 63 LYS cc_start: 0.8572 (tppt) cc_final: 0.7976 (tmtt) REVERT: o 102 ARG cc_start: 0.9273 (mtm180) cc_final: 0.8724 (ttp-110) REVERT: o 104 GLN cc_start: 0.8983 (tt0) cc_final: 0.8319 (tp40) REVERT: p 10 GLU cc_start: 0.8329 (pt0) cc_final: 0.7786 (pt0) REVERT: p 30 TRP cc_start: 0.8717 (m100) cc_final: 0.8160 (m100) REVERT: p 36 LYS cc_start: 0.8355 (mmmt) cc_final: 0.8013 (mmtm) REVERT: p 42 PHE cc_start: 0.8690 (t80) cc_final: 0.8365 (t80) REVERT: p 63 ILE cc_start: 0.9238 (mt) cc_final: 0.9026 (tt) REVERT: p 75 THR cc_start: 0.9597 (m) cc_final: 0.9213 (p) REVERT: q 10 ARG cc_start: 0.7338 (mmm160) cc_final: 0.7126 (mmm160) REVERT: q 27 ARG cc_start: 0.8270 (mtp180) cc_final: 0.7808 (mtp180) REVERT: q 55 GLN cc_start: 0.8261 (mt0) cc_final: 0.8005 (mt0) REVERT: q 65 ASN cc_start: 0.8898 (t0) cc_final: 0.8510 (t0) REVERT: r 1 MET cc_start: 0.7955 (tpp) cc_final: 0.7610 (tpp) REVERT: r 45 GLU cc_start: 0.8385 (pm20) cc_final: 0.7760 (pm20) REVERT: s 6 LYS cc_start: 0.8608 (ptpt) cc_final: 0.8302 (ptpp) REVERT: s 34 ASP cc_start: 0.8767 (m-30) cc_final: 0.8463 (m-30) REVERT: t 4 GLU cc_start: 0.9030 (OUTLIER) cc_final: 0.8526 (tp30) REVERT: t 6 ARG cc_start: 0.8825 (ttt90) cc_final: 0.8254 (ttt90) REVERT: t 57 VAL cc_start: 0.9259 (OUTLIER) cc_final: 0.9049 (p) REVERT: t 59 ASN cc_start: 0.8404 (m-40) cc_final: 0.8184 (m110) REVERT: t 77 ARG cc_start: 0.8899 (mmt90) cc_final: 0.8268 (mpt-90) REVERT: t 93 LEU cc_start: 0.4503 (OUTLIER) cc_final: 0.4283 (tt) REVERT: u 6 ARG cc_start: 0.8549 (tpp80) cc_final: 0.8315 (tpp80) REVERT: u 98 ASN cc_start: 0.8546 (t0) cc_final: 0.8150 (t0) REVERT: v 43 ASP cc_start: 0.8745 (t70) cc_final: 0.8470 (t0) REVERT: v 51 GLN cc_start: 0.8385 (pm20) cc_final: 0.8009 (pm20) REVERT: w 17 LEU cc_start: 0.8728 (mt) cc_final: 0.8359 (mt) REVERT: w 36 GLN cc_start: 0.8567 (pt0) cc_final: 0.8340 (pt0) REVERT: x 5 GLN cc_start: 0.8148 (mm-40) cc_final: 0.7932 (mm-40) REVERT: x 61 LYS cc_start: 0.7334 (mttt) cc_final: 0.7122 (mttm) REVERT: x 64 ASP cc_start: 0.8261 (p0) cc_final: 0.8027 (p0) REVERT: x 69 GLU cc_start: 0.8408 (mt-10) cc_final: 0.8186 (mt-10) REVERT: y 1 MET cc_start: 0.6505 (ttm) cc_final: 0.5777 (mtp) REVERT: y 19 LEU cc_start: 0.9325 (mt) cc_final: 0.9041 (mt) REVERT: y 40 SER cc_start: 0.8799 (m) cc_final: 0.8318 (t) REVERT: z 24 LEU cc_start: 0.9010 (tp) cc_final: 0.8733 (tp) REVERT: B 38 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8880 (mt) REVERT: B 39 ARG cc_start: 0.8339 (mmm160) cc_final: 0.8086 (tpt170) REVERT: B 45 ASP cc_start: 0.8510 (m-30) cc_final: 0.8165 (m-30) REVERT: B 48 TYR cc_start: 0.8909 (t80) cc_final: 0.8597 (t80) REVERT: E 34 LYS cc_start: 0.8833 (ptpt) cc_final: 0.8608 (ptpt) REVERT: F 4 ARG cc_start: 0.7806 (mtt90) cc_final: 0.6820 (mtt90) REVERT: G 6 ARG cc_start: 0.7238 (tpm170) cc_final: 0.6835 (tpm170) REVERT: G 7 ASP cc_start: 0.8879 (m-30) cc_final: 0.8577 (m-30) REVERT: G 37 VAL cc_start: 0.8163 (t) cc_final: 0.7797 (p) REVERT: G 90 PHE cc_start: 0.7293 (p90) cc_final: 0.7087 (p90) REVERT: G 100 LEU cc_start: 0.9360 (mp) cc_final: 0.8689 (pp) REVERT: G 103 TRP cc_start: 0.8846 (t-100) cc_final: 0.8410 (t-100) REVERT: G 107 ARG cc_start: 0.9308 (ttm170) cc_final: 0.8803 (ptp-170) REVERT: H 113 LYS cc_start: 0.8959 (tppt) cc_final: 0.8726 (ptpp) REVERT: I 58 GLN cc_start: 0.7328 (mm-40) cc_final: 0.6994 (mm-40) REVERT: I 181 PHE cc_start: 0.8143 (t80) cc_final: 0.7752 (t80) REVERT: J 10 LEU cc_start: 0.6613 (OUTLIER) cc_final: 0.6398 (mm) REVERT: J 100 GLU cc_start: 0.8075 (tp30) cc_final: 0.7832 (tp30) REVERT: K 5 GLU cc_start: 0.7161 (mp0) cc_final: 0.6806 (mp0) REVERT: K 40 GLU cc_start: 0.6875 (tm-30) cc_final: 0.6645 (tm-30) REVERT: K 62 MET cc_start: 0.7694 (mtp) cc_final: 0.7340 (mmm) REVERT: L 30 MET cc_start: 0.8406 (ttt) cc_final: 0.8097 (tmm) REVERT: L 49 LEU cc_start: 0.9580 (tp) cc_final: 0.9181 (mm) REVERT: L 65 LEU cc_start: 0.9629 (mt) cc_final: 0.9412 (mt) REVERT: L 130 LYS cc_start: 0.8928 (pttt) cc_final: 0.8595 (pttt) REVERT: M 2 MET cc_start: 0.5788 (mmm) cc_final: 0.5561 (mmm) REVERT: M 59 GLU cc_start: 0.7894 (tm-30) cc_final: 0.7650 (tm-30) REVERT: M 65 PHE cc_start: 0.6860 (t80) cc_final: 0.6486 (t80) REVERT: M 79 ARG cc_start: 0.8597 (mtm-85) cc_final: 0.8385 (mtm-85) REVERT: M 83 ARG cc_start: 0.7850 (mmt180) cc_final: 0.7226 (mmp80) REVERT: N 63 TYR cc_start: 0.7339 (t80) cc_final: 0.7054 (t80) REVERT: N 87 MET cc_start: 0.8208 (mmp) cc_final: 0.7603 (pmm) REVERT: N 113 LYS cc_start: 0.7607 (mtpt) cc_final: 0.7297 (mtmm) REVERT: P 49 SER cc_start: 0.7982 (p) cc_final: 0.7173 (p) REVERT: P 75 GLU cc_start: 0.8608 (pm20) cc_final: 0.8253 (pp20) REVERT: P 80 ASN cc_start: 0.8645 (p0) cc_final: 0.8088 (t0) REVERT: Q 28 GLN cc_start: 0.8548 (mp10) cc_final: 0.7408 (mp10) REVERT: Q 58 ASN cc_start: 0.8593 (p0) cc_final: 0.8176 (p0) REVERT: Q 60 PHE cc_start: 0.8249 (m-10) cc_final: 0.8044 (m-10) REVERT: R 16 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9109 (tt) REVERT: R 86 ARG cc_start: 0.8872 (mtp180) cc_final: 0.8509 (ttt180) REVERT: S 88 MET cc_start: 0.5999 (mmp) cc_final: 0.5531 (mmt) REVERT: T 32 THR cc_start: 0.8723 (m) cc_final: 0.8403 (p) REVERT: T 41 HIS cc_start: 0.7911 (t70) cc_final: 0.7575 (t-170) REVERT: T 47 LYS cc_start: 0.9180 (mtpp) cc_final: 0.8884 (mttt) REVERT: T 64 LYS cc_start: 0.8406 (mptt) cc_final: 0.8122 (mptt) REVERT: T 77 TYR cc_start: 0.8808 (t80) cc_final: 0.8472 (t80) REVERT: U 32 PHE cc_start: 0.8033 (p90) cc_final: 0.7479 (p90) REVERT: V 30 HIS cc_start: 0.8611 (t-90) cc_final: 0.7955 (t-90) REVERT: V 35 LYS cc_start: 0.8859 (tttm) cc_final: 0.8351 (ttmt) REVERT: V 62 GLU cc_start: 0.7788 (tp30) cc_final: 0.7386 (tp30) REVERT: V 72 TRP cc_start: 0.7771 (m100) cc_final: 0.7108 (m100) REVERT: W 56 ARG cc_start: 0.8534 (mtp85) cc_final: 0.8233 (mtp85) REVERT: W 60 ARG cc_start: 0.8453 (mtt180) cc_final: 0.8089 (mtt180) REVERT: X 5 LYS cc_start: 0.8726 (ptmt) cc_final: 0.8524 (ptpt) REVERT: X 11 ASP cc_start: 0.5534 (t0) cc_final: 0.5328 (t0) REVERT: X 51 HIS cc_start: 0.5992 (t-90) cc_final: 0.5749 (t-90) REVERT: X 55 GLN cc_start: 0.8641 (tp-100) cc_final: 0.8130 (tm-30) REVERT: X 72 GLU cc_start: 0.8537 (pt0) cc_final: 0.7521 (pm20) REVERT: Z 54 ARG cc_start: 0.7306 (mtm180) cc_final: 0.7062 (ptm160) outliers start: 259 outliers final: 180 residues processed: 1791 average time/residue: 1.3386 time to fit residues: 4075.8382 Evaluate side-chains 1716 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1527 time to evaluate : 6.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 42 ARG Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 70 SER Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 153 ILE Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 45 GLU Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 100 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 111 GLN Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain T residue 12 SER Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 10 PRO Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 529 optimal weight: 6.9990 chunk 295 optimal weight: 8.9990 chunk 793 optimal weight: 10.0000 chunk 649 optimal weight: 10.0000 chunk 263 optimal weight: 4.9990 chunk 955 optimal weight: 10.0000 chunk 1031 optimal weight: 10.0000 chunk 850 optimal weight: 30.0000 chunk 947 optimal weight: 40.0000 chunk 325 optimal weight: 2.9990 chunk 766 optimal weight: 10.0000 overall best weight: 6.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 14 HIS ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN c 49 GLN c 134 HIS d 24 ASN d 97 ASN f 21 GLN f 63 GLN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 138 GLN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 86 GLN ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN o 29 HIS ** q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 70 GLN r 87 GLN s 7 HIS s 9 HIS w 42 HIS ** x 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 41 HIS ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS H 99 GLN H 138 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 36 GLN P 37 GLN R 13 HIS ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 58 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8230 moved from start: 0.3179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.111 161387 Z= 0.366 Angle : 0.719 14.004 241347 Z= 0.369 Chirality : 0.041 0.303 30852 Planarity : 0.006 0.065 13007 Dihedral : 23.190 177.687 80567 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 18.46 Ramachandran Plot: Outliers : 0.22 % Allowed : 10.81 % Favored : 88.97 % Rotamer: Outliers : 7.05 % Allowed : 20.29 % Favored : 72.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.99 (0.10), residues: 5919 helix: -1.06 (0.11), residues: 1860 sheet: -2.08 (0.15), residues: 951 loop : -2.58 (0.10), residues: 3108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 166 HIS 0.011 0.002 HIS d 165 PHE 0.035 0.002 PHE U 39 TYR 0.028 0.002 TYR G 212 ARG 0.013 0.001 ARG k 98 *********************** 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 1965 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1619 time to evaluate : 6.373 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 24 HIS cc_start: 0.7825 (t70) cc_final: 0.7481 (t70) REVERT: b 69 ASN cc_start: 0.8518 (t0) cc_final: 0.8160 (t0) REVERT: b 184 GLU cc_start: 0.8532 (mp0) cc_final: 0.7887 (mp0) REVERT: b 247 TRP cc_start: 0.8636 (m-90) cc_final: 0.8042 (m-10) REVERT: b 262 THR cc_start: 0.9076 (p) cc_final: 0.8551 (t) REVERT: c 28 GLU cc_start: 0.8243 (tm-30) cc_final: 0.7908 (tm-30) REVERT: c 59 ARG cc_start: 0.8322 (mmm160) cc_final: 0.7931 (mmm160) REVERT: c 74 GLU cc_start: 0.8221 (tp30) cc_final: 0.7983 (tp30) REVERT: c 79 LEU cc_start: 0.9289 (mm) cc_final: 0.9028 (mm) REVERT: d 30 GLN cc_start: 0.8852 (tp40) cc_final: 0.8652 (tt0) REVERT: d 43 THR cc_start: 0.8551 (p) cc_final: 0.8262 (t) REVERT: d 145 ASP cc_start: 0.6984 (t0) cc_final: 0.6672 (t0) REVERT: e 25 MET cc_start: 0.8839 (mmm) cc_final: 0.8478 (mmm) REVERT: e 51 ASN cc_start: 0.9153 (m110) cc_final: 0.8564 (m110) REVERT: e 82 TYR cc_start: 0.8044 (t80) cc_final: 0.7573 (t80) REVERT: e 100 GLU cc_start: 0.8811 (tp30) cc_final: 0.8556 (tp30) REVERT: e 109 ARG cc_start: 0.8670 (mtp-110) cc_final: 0.8469 (mtp-110) REVERT: e 146 ASP cc_start: 0.8227 (p0) cc_final: 0.7663 (m-30) REVERT: f 76 ILE cc_start: 0.9096 (tp) cc_final: 0.8535 (tp) REVERT: f 87 GLN cc_start: 0.7295 (tt0) cc_final: 0.6977 (tp-100) REVERT: f 94 ARG cc_start: 0.7355 (mtp-110) cc_final: 0.6842 (ttp-110) REVERT: f 129 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7489 (tm-30) REVERT: f 172 GLU cc_start: 0.6699 (tm-30) cc_final: 0.6499 (tm-30) REVERT: g 43 ASN cc_start: 0.8281 (t0) cc_final: 0.7811 (t0) REVERT: i 95 ASP cc_start: 0.5645 (OUTLIER) cc_final: 0.5104 (p0) REVERT: i 116 MET cc_start: 0.0785 (mmp) cc_final: -0.0865 (ttm) REVERT: j 44 TYR cc_start: 0.8667 (t80) cc_final: 0.7881 (t80) REVERT: j 136 GLN cc_start: 0.8733 (mm-40) cc_final: 0.8311 (mp10) REVERT: k 7 MET cc_start: 0.7736 (mmm) cc_final: 0.7402 (mpp) REVERT: k 12 ASP cc_start: 0.8147 (p0) cc_final: 0.7926 (p0) REVERT: k 13 ASN cc_start: 0.8052 (p0) cc_final: 0.7684 (p0) REVERT: k 14 SER cc_start: 0.8688 (p) cc_final: 0.8454 (m) REVERT: k 17 ARG cc_start: 0.8094 (OUTLIER) cc_final: 0.7530 (ttm-80) REVERT: k 66 LYS cc_start: 0.8808 (mtpt) cc_final: 0.8565 (mtpt) REVERT: k 111 LYS cc_start: 0.9117 (pttt) cc_final: 0.8666 (pttm) REVERT: k 112 PHE cc_start: 0.8602 (m-80) cc_final: 0.8064 (m-10) REVERT: l 58 TYR cc_start: 0.7602 (p90) cc_final: 0.7383 (p90) REVERT: l 76 GLU cc_start: 0.7055 (mm-30) cc_final: 0.6685 (mm-30) REVERT: l 121 THR cc_start: 0.9085 (m) cc_final: 0.8591 (p) REVERT: m 30 SER cc_start: 0.9136 (m) cc_final: 0.8767 (t) REVERT: m 62 LYS cc_start: 0.8979 (tppt) cc_final: 0.8681 (mmmm) REVERT: m 65 ILE cc_start: 0.9495 (mt) cc_final: 0.9254 (mt) REVERT: m 82 MET cc_start: 0.7624 (mmp) cc_final: 0.7410 (mmp) REVERT: m 92 TRP cc_start: 0.8697 (m100) cc_final: 0.7902 (m100) REVERT: n 54 LEU cc_start: 0.8943 (tp) cc_final: 0.8557 (tp) REVERT: n 62 ASN cc_start: 0.8823 (m110) cc_final: 0.8546 (m-40) REVERT: n 72 ASP cc_start: 0.7317 (p0) cc_final: 0.7040 (p0) REVERT: n 73 ASN cc_start: 0.8485 (m-40) cc_final: 0.7696 (t0) REVERT: n 107 ASN cc_start: 0.8797 (t0) cc_final: 0.8349 (t0) REVERT: o 9 ARG cc_start: 0.9186 (tmm-80) cc_final: 0.8530 (tmm-80) REVERT: o 10 ARG cc_start: 0.7789 (mtm180) cc_final: 0.7581 (mtm180) REVERT: o 17 LYS cc_start: 0.9437 (tptp) cc_final: 0.9224 (tptt) REVERT: o 38 GLN cc_start: 0.8706 (pt0) cc_final: 0.8282 (pm20) REVERT: o 63 LYS cc_start: 0.8561 (tppt) cc_final: 0.7977 (tmtt) REVERT: o 84 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8518 (mm-30) REVERT: o 102 ARG cc_start: 0.9408 (mtm180) cc_final: 0.8916 (ttp-110) REVERT: p 9 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.8284 (pt0) REVERT: p 10 GLU cc_start: 0.8356 (pt0) cc_final: 0.7834 (pt0) REVERT: p 36 LYS cc_start: 0.8294 (mmmt) cc_final: 0.7772 (mmtm) REVERT: p 63 ILE cc_start: 0.9269 (mt) cc_final: 0.8993 (tt) REVERT: p 75 THR cc_start: 0.9596 (m) cc_final: 0.9276 (p) REVERT: p 87 ARG cc_start: 0.7364 (OUTLIER) cc_final: 0.6915 (ttm110) REVERT: q 10 ARG cc_start: 0.7511 (mmm160) cc_final: 0.7072 (mmm160) REVERT: q 19 GLN cc_start: 0.8576 (OUTLIER) cc_final: 0.8317 (mm-40) REVERT: q 55 GLN cc_start: 0.8300 (mt0) cc_final: 0.7983 (mt0) REVERT: q 65 ASN cc_start: 0.8865 (t0) cc_final: 0.8488 (t0) REVERT: r 40 MET cc_start: 0.8445 (tpt) cc_final: 0.7949 (tpt) REVERT: r 60 LYS cc_start: 0.8967 (mtmm) cc_final: 0.8763 (mtmm) REVERT: s 6 LYS cc_start: 0.8696 (ptpt) cc_final: 0.8437 (ptpp) REVERT: s 35 ILE cc_start: 0.9073 (mt) cc_final: 0.8776 (tp) REVERT: t 5 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8358 (tm-30) REVERT: t 59 ASN cc_start: 0.8216 (m-40) cc_final: 0.7923 (m110) REVERT: t 77 ARG cc_start: 0.8903 (mmt90) cc_final: 0.7945 (mmt90) REVERT: t 93 LEU cc_start: 0.4336 (OUTLIER) cc_final: 0.4039 (tt) REVERT: u 36 GLU cc_start: 0.7707 (pm20) cc_final: 0.7408 (pm20) REVERT: u 65 GLN cc_start: 0.8342 (mm-40) cc_final: 0.8010 (mt0) REVERT: u 98 ASN cc_start: 0.8464 (t0) cc_final: 0.8093 (t0) REVERT: v 51 GLN cc_start: 0.8667 (pm20) cc_final: 0.8414 (pm20) REVERT: x 61 LYS cc_start: 0.7494 (mttt) cc_final: 0.7236 (mttm) REVERT: x 64 ASP cc_start: 0.8258 (p0) cc_final: 0.7965 (p0) REVERT: y 7 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8144 (ptt-90) REVERT: y 40 SER cc_start: 0.8851 (m) cc_final: 0.8354 (t) REVERT: y 49 ASP cc_start: 0.8497 (m-30) cc_final: 0.8179 (m-30) REVERT: z 5 LYS cc_start: 0.8389 (mmmt) cc_final: 0.8033 (tppt) REVERT: z 24 LEU cc_start: 0.9024 (tp) cc_final: 0.8772 (tp) REVERT: B 35 GLU cc_start: 0.7065 (mt-10) cc_final: 0.6464 (mt-10) REVERT: B 38 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8886 (mt) REVERT: B 45 ASP cc_start: 0.8578 (m-30) cc_final: 0.8167 (m-30) REVERT: D 18 PHE cc_start: 0.8084 (t80) cc_final: 0.7845 (t80) REVERT: E 48 MET cc_start: 0.7611 (mmm) cc_final: 0.7314 (tmm) REVERT: F 4 ARG cc_start: 0.7697 (mtt90) cc_final: 0.6492 (mtt90) REVERT: G 6 ARG cc_start: 0.7282 (tpm170) cc_final: 0.6932 (tpm170) REVERT: G 103 TRP cc_start: 0.9024 (t-100) cc_final: 0.8416 (t-100) REVERT: G 183 PHE cc_start: 0.7780 (m-80) cc_final: 0.7542 (m-80) REVERT: H 58 ARG cc_start: 0.7144 (ttm110) cc_final: 0.5939 (ttp80) REVERT: H 113 LYS cc_start: 0.9020 (tppt) cc_final: 0.8757 (ptpp) REVERT: H 120 THR cc_start: 0.8461 (t) cc_final: 0.8180 (p) REVERT: H 203 LYS cc_start: 0.7633 (tptt) cc_final: 0.7373 (tppt) REVERT: I 89 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.9295 (mt) REVERT: I 104 MET cc_start: 0.8405 (ppp) cc_final: 0.7715 (ppp) REVERT: I 181 PHE cc_start: 0.8365 (t80) cc_final: 0.7972 (t80) REVERT: J 54 GLU cc_start: 0.7930 (mp0) cc_final: 0.7720 (mp0) REVERT: J 96 GLN cc_start: 0.9097 (mm-40) cc_final: 0.8502 (mm-40) REVERT: J 100 GLU cc_start: 0.8310 (tp30) cc_final: 0.7801 (tp30) REVERT: J 110 MET cc_start: 0.7497 (mmm) cc_final: 0.7280 (mmm) REVERT: J 134 ASN cc_start: 0.8143 (m-40) cc_final: 0.7615 (t0) REVERT: K 2 ARG cc_start: 0.7708 (mtt90) cc_final: 0.7438 (mtt90) REVERT: K 6 ILE cc_start: 0.8915 (mt) cc_final: 0.8587 (mm) REVERT: K 21 MET cc_start: 0.6467 (mpp) cc_final: 0.6161 (mpp) REVERT: K 40 GLU cc_start: 0.6669 (tm-30) cc_final: 0.6320 (tm-30) REVERT: K 46 GLN cc_start: 0.8319 (tp-100) cc_final: 0.8115 (tp-100) REVERT: K 62 MET cc_start: 0.7585 (mtp) cc_final: 0.7197 (mmm) REVERT: L 100 MET cc_start: 0.8643 (mtp) cc_final: 0.7961 (ttp) REVERT: L 130 LYS cc_start: 0.8921 (pttt) cc_final: 0.8581 (pttt) REVERT: M 2 MET cc_start: 0.5903 (mmm) cc_final: 0.5609 (mmm) REVERT: M 65 PHE cc_start: 0.7117 (t80) cc_final: 0.6349 (t80) REVERT: M 66 GLN cc_start: 0.8805 (mm110) cc_final: 0.8536 (mm110) REVERT: M 83 ARG cc_start: 0.7614 (mmt180) cc_final: 0.7076 (mmp80) REVERT: M 93 LYS cc_start: 0.8062 (ttmm) cc_final: 0.7803 (ttmm) REVERT: M 110 MET cc_start: 0.8056 (ptp) cc_final: 0.7365 (ptp) REVERT: N 17 ARG cc_start: 0.6564 (mtm180) cc_final: 0.6174 (mtp180) REVERT: N 45 MET cc_start: 0.9142 (OUTLIER) cc_final: 0.8324 (ppp) REVERT: N 63 TYR cc_start: 0.7508 (t80) cc_final: 0.7273 (t80) REVERT: N 87 MET cc_start: 0.8109 (mmp) cc_final: 0.7540 (pmm) REVERT: N 113 LYS cc_start: 0.7343 (OUTLIER) cc_final: 0.6803 (ptpp) REVERT: P 80 ASN cc_start: 0.8570 (p0) cc_final: 0.7844 (t0) REVERT: Q 28 GLN cc_start: 0.8730 (mp10) cc_final: 0.7676 (mp10) REVERT: R 51 GLN cc_start: 0.8680 (OUTLIER) cc_final: 0.8296 (pm20) REVERT: S 88 MET cc_start: 0.5766 (mmp) cc_final: 0.5287 (mmt) REVERT: T 32 THR cc_start: 0.8825 (m) cc_final: 0.8442 (p) REVERT: T 64 LYS cc_start: 0.8394 (mptt) cc_final: 0.8025 (mptt) REVERT: U 6 LEU cc_start: 0.7768 (mt) cc_final: 0.7517 (tp) REVERT: V 16 MET cc_start: 0.7491 (ptm) cc_final: 0.6823 (ppp) REVERT: V 17 GLU cc_start: 0.6586 (tm-30) cc_final: 0.6062 (tm-30) REVERT: V 29 LYS cc_start: 0.9175 (ttpp) cc_final: 0.8915 (tppt) REVERT: V 30 HIS cc_start: 0.8738 (t-90) cc_final: 0.8106 (t-90) REVERT: V 35 LYS cc_start: 0.8818 (tttm) cc_final: 0.7992 (ttmt) REVERT: V 38 LYS cc_start: 0.7185 (ttpp) cc_final: 0.6556 (tppt) REVERT: V 61 ARG cc_start: 0.8127 (ptm160) cc_final: 0.7491 (ptm160) REVERT: V 62 GLU cc_start: 0.8226 (tp30) cc_final: 0.7127 (tp30) REVERT: V 64 ARG cc_start: 0.7525 (mtp180) cc_final: 0.7304 (mtp85) REVERT: W 37 LYS cc_start: 0.8891 (mtpt) cc_final: 0.8557 (mmtp) REVERT: W 56 ARG cc_start: 0.8666 (mtp85) cc_final: 0.8420 (mtp85) REVERT: X 5 LYS cc_start: 0.8498 (ptmt) cc_final: 0.8135 (ptpt) REVERT: X 55 GLN cc_start: 0.8607 (tp-100) cc_final: 0.8292 (tm-30) REVERT: X 65 MET cc_start: 0.5799 (mpp) cc_final: 0.5539 (pmm) REVERT: X 72 GLU cc_start: 0.8772 (pt0) cc_final: 0.7767 (pm20) REVERT: Z 36 PHE cc_start: 0.7730 (OUTLIER) cc_final: 0.7014 (t80) REVERT: Z 42 THR cc_start: 0.7915 (m) cc_final: 0.7603 (p) REVERT: Z 54 ARG cc_start: 0.7129 (mtm180) cc_final: 0.6762 (ptm160) REVERT: Z 65 ARG cc_start: 0.7879 (mtp180) cc_final: 0.7552 (mtp180) outliers start: 346 outliers final: 225 residues processed: 1759 average time/residue: 1.4500 time to fit residues: 4407.2878 Evaluate side-chains 1786 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1548 time to evaluate : 6.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 37 SER 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 117 SER Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 109 VAL Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 18 THR Chi-restraints excluded: chain d residue 31 VAL 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 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 153 ILE Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 65 THR 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 9 GLN Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain s residue 7 HIS Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 10 SER Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 18 LYS Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 51 ASN Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 214 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 943 optimal weight: 30.0000 chunk 718 optimal weight: 20.0000 chunk 495 optimal weight: 4.9990 chunk 105 optimal weight: 10.0000 chunk 455 optimal weight: 7.9990 chunk 641 optimal weight: 30.0000 chunk 958 optimal weight: 10.0000 chunk 1014 optimal weight: 10.0000 chunk 500 optimal weight: 8.9990 chunk 908 optimal weight: 8.9990 chunk 273 optimal weight: 0.8980 overall best weight: 6.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN f 63 GLN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 86 GLN ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN o 29 HIS o 100 HIS q 43 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 72 GLN ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 33 HIS ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 18 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 80 HIS ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS R 90 HIS ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 58 ASN a 165 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 moved from start: 0.3680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.126 161387 Z= 0.350 Angle : 0.705 15.540 241347 Z= 0.360 Chirality : 0.040 0.313 30852 Planarity : 0.005 0.071 13007 Dihedral : 23.316 178.736 80563 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 19.04 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.39 % Favored : 90.39 % Rotamer: Outliers : 7.68 % Allowed : 22.16 % Favored : 70.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.10), residues: 5919 helix: -0.75 (0.11), residues: 1881 sheet: -1.97 (0.15), residues: 942 loop : -2.44 (0.10), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP e 96 HIS 0.018 0.002 HIS s 7 PHE 0.041 0.002 PHE e 98 TYR 0.026 0.002 TYR Q 37 ARG 0.009 0.001 ARG b 213 *********************** 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 1945 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1568 time to evaluate : 6.470 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.7863 (t70) cc_final: 0.7639 (t70) REVERT: b 69 ASN cc_start: 0.8545 (t0) cc_final: 0.8186 (t0) REVERT: b 145 MET cc_start: 0.7664 (tpp) cc_final: 0.7178 (tpp) REVERT: b 184 GLU cc_start: 0.8532 (mp0) cc_final: 0.7897 (mp0) REVERT: b 247 TRP cc_start: 0.8626 (m-90) cc_final: 0.8063 (m-10) REVERT: b 262 THR cc_start: 0.9034 (p) cc_final: 0.8508 (t) REVERT: c 9 VAL cc_start: 0.8710 (OUTLIER) cc_final: 0.8469 (m) REVERT: c 28 GLU cc_start: 0.8217 (tm-30) cc_final: 0.7819 (tm-30) REVERT: c 29 VAL cc_start: 0.8475 (OUTLIER) cc_final: 0.8174 (t) REVERT: c 59 ARG cc_start: 0.8344 (mmm160) cc_final: 0.7951 (mmm160) REVERT: c 74 GLU cc_start: 0.8228 (tp30) cc_final: 0.7967 (tp30) REVERT: d 30 GLN cc_start: 0.8921 (tp40) cc_final: 0.8679 (tt0) REVERT: d 62 GLN cc_start: 0.8395 (tp40) cc_final: 0.7857 (tp40) REVERT: d 124 PHE cc_start: 0.8019 (t80) cc_final: 0.7798 (t80) REVERT: d 145 ASP cc_start: 0.7098 (t0) cc_final: 0.6770 (t0) REVERT: e 25 MET cc_start: 0.8898 (mmm) cc_final: 0.8634 (mmm) REVERT: e 37 MET cc_start: 0.7967 (tmm) cc_final: 0.7642 (ttt) REVERT: e 51 ASN cc_start: 0.9134 (m110) cc_final: 0.8509 (m110) REVERT: e 56 LEU cc_start: 0.9082 (mt) cc_final: 0.8832 (mp) REVERT: e 82 TYR cc_start: 0.8104 (t80) cc_final: 0.7717 (t80) REVERT: e 100 GLU cc_start: 0.8740 (tp30) cc_final: 0.8522 (tp30) REVERT: e 109 ARG cc_start: 0.8637 (mtp-110) cc_final: 0.8434 (mtp-110) REVERT: e 146 ASP cc_start: 0.8263 (p0) cc_final: 0.7640 (m-30) REVERT: e 176 PHE cc_start: 0.6039 (OUTLIER) cc_final: 0.5436 (m-80) REVERT: f 87 GLN cc_start: 0.7274 (tt0) cc_final: 0.6969 (tp-100) REVERT: f 129 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7593 (tm-30) REVERT: f 172 GLU cc_start: 0.6775 (tm-30) cc_final: 0.6493 (tm-30) REVERT: h 52 MET cc_start: 0.1131 (tpp) cc_final: -0.5241 (pmm) REVERT: i 95 ASP cc_start: 0.5922 (OUTLIER) cc_final: 0.5411 (p0) REVERT: i 116 MET cc_start: 0.0791 (mmp) cc_final: -0.0855 (ttm) REVERT: j 44 TYR cc_start: 0.8636 (t80) cc_final: 0.7854 (t80) REVERT: j 52 ASP cc_start: 0.8406 (m-30) cc_final: 0.8160 (m-30) REVERT: j 75 TYR cc_start: 0.8867 (m-80) cc_final: 0.8636 (m-80) REVERT: k 13 ASN cc_start: 0.8021 (p0) cc_final: 0.7735 (p0) REVERT: k 17 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7648 (ttm-80) REVERT: k 66 LYS cc_start: 0.8799 (mtpt) cc_final: 0.8542 (mtpt) REVERT: l 76 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6749 (mm-30) REVERT: l 121 THR cc_start: 0.9035 (m) cc_final: 0.8543 (p) REVERT: m 13 HIS cc_start: 0.8841 (OUTLIER) cc_final: 0.8640 (m90) REVERT: m 30 SER cc_start: 0.9035 (m) cc_final: 0.8690 (t) REVERT: m 62 LYS cc_start: 0.8953 (tppt) cc_final: 0.8638 (mmmm) REVERT: n 54 LEU cc_start: 0.8773 (tp) cc_final: 0.8314 (tp) REVERT: n 62 ASN cc_start: 0.8847 (m110) cc_final: 0.8564 (m-40) REVERT: n 73 ASN cc_start: 0.8383 (m-40) cc_final: 0.7527 (t0) REVERT: n 107 ASN cc_start: 0.8745 (t0) cc_final: 0.8437 (t0) REVERT: o 9 ARG cc_start: 0.9137 (tmm-80) cc_final: 0.8429 (tmm-80) REVERT: o 34 HIS cc_start: 0.7990 (m-70) cc_final: 0.7748 (m-70) REVERT: o 38 GLN cc_start: 0.8706 (pt0) cc_final: 0.8208 (pm20) REVERT: o 63 LYS cc_start: 0.8592 (tppt) cc_final: 0.8010 (tmtt) REVERT: o 84 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8441 (mm-30) REVERT: o 102 ARG cc_start: 0.9396 (mtm180) cc_final: 0.8884 (ttp-110) REVERT: p 9 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.8252 (pt0) REVERT: p 10 GLU cc_start: 0.8366 (pt0) cc_final: 0.7815 (pt0) REVERT: p 36 LYS cc_start: 0.8427 (mmmt) cc_final: 0.7870 (mmtm) REVERT: p 42 PHE cc_start: 0.8792 (t80) cc_final: 0.8506 (t80) REVERT: p 63 ILE cc_start: 0.9240 (mt) cc_final: 0.8983 (tt) REVERT: p 75 THR cc_start: 0.9611 (m) cc_final: 0.9337 (p) REVERT: p 87 ARG cc_start: 0.7499 (OUTLIER) cc_final: 0.7031 (ttm110) REVERT: p 111 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7528 (mm-30) REVERT: q 10 ARG cc_start: 0.7591 (mmm160) cc_final: 0.7274 (mmm160) REVERT: q 55 GLN cc_start: 0.8319 (mt0) cc_final: 0.7935 (mt0) REVERT: r 40 MET cc_start: 0.8666 (tpt) cc_final: 0.8199 (tpt) REVERT: r 81 LYS cc_start: 0.9178 (mmtm) cc_final: 0.8818 (mptt) REVERT: r 85 LYS cc_start: 0.9006 (mttt) cc_final: 0.8645 (mttt) REVERT: s 6 LYS cc_start: 0.8745 (ptpt) cc_final: 0.8453 (ptpp) REVERT: s 94 ASP cc_start: 0.8679 (m-30) cc_final: 0.8474 (m-30) REVERT: t 59 ASN cc_start: 0.8228 (m-40) cc_final: 0.7942 (m110) REVERT: t 77 ARG cc_start: 0.8927 (mmt90) cc_final: 0.8012 (mmt90) REVERT: t 93 LEU cc_start: 0.4202 (OUTLIER) cc_final: 0.3870 (tt) REVERT: u 65 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7992 (mt0) REVERT: u 98 ASN cc_start: 0.8507 (t0) cc_final: 0.8075 (t0) REVERT: u 100 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7332 (mt-10) REVERT: v 10 LYS cc_start: 0.7422 (OUTLIER) cc_final: 0.7206 (mtmm) REVERT: v 41 GLU cc_start: 0.7943 (tt0) cc_final: 0.7597 (pp20) REVERT: v 51 GLN cc_start: 0.8662 (pm20) cc_final: 0.8432 (pm20) REVERT: v 57 TYR cc_start: 0.8781 (m-80) cc_final: 0.8373 (m-80) REVERT: v 59 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7847 (mm-30) REVERT: w 64 LYS cc_start: 0.8574 (tptm) cc_final: 0.8261 (tptm) REVERT: x 64 ASP cc_start: 0.8271 (p0) cc_final: 0.8013 (p0) REVERT: y 19 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9100 (mm) REVERT: y 29 ARG cc_start: 0.8577 (OUTLIER) cc_final: 0.8199 (ttp-110) REVERT: y 40 SER cc_start: 0.8955 (m) cc_final: 0.8565 (t) REVERT: z 5 LYS cc_start: 0.8336 (mmmt) cc_final: 0.8091 (mmmt) REVERT: z 24 LEU cc_start: 0.9009 (tp) cc_final: 0.8792 (tp) REVERT: B 35 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6398 (mt-10) REVERT: B 38 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8856 (mt) REVERT: B 45 ASP cc_start: 0.8619 (m-30) cc_final: 0.8282 (m-30) REVERT: D 18 PHE cc_start: 0.8157 (t80) cc_final: 0.7927 (t80) REVERT: E 48 MET cc_start: 0.7608 (mmm) cc_final: 0.7064 (tmm) REVERT: F 4 ARG cc_start: 0.7630 (mtt90) cc_final: 0.6506 (mtt90) REVERT: G 6 ARG cc_start: 0.7302 (tpm170) cc_final: 0.7013 (tpm170) REVERT: G 103 TRP cc_start: 0.9003 (t-100) cc_final: 0.8508 (t-100) REVERT: G 166 ASP cc_start: 0.8286 (OUTLIER) cc_final: 0.7612 (m-30) REVERT: G 183 PHE cc_start: 0.7799 (m-80) cc_final: 0.7599 (m-80) REVERT: H 113 LYS cc_start: 0.8987 (tppt) cc_final: 0.8638 (ptpp) REVERT: H 120 THR cc_start: 0.8504 (t) cc_final: 0.8263 (p) REVERT: I 43 ARG cc_start: 0.6343 (mtm180) cc_final: 0.6057 (mtm180) REVERT: I 50 TYR cc_start: 0.7912 (t80) cc_final: 0.7635 (t80) REVERT: I 62 ARG cc_start: 0.8344 (mmm160) cc_final: 0.7872 (ppt170) REVERT: I 181 PHE cc_start: 0.8354 (t80) cc_final: 0.7958 (t80) REVERT: J 54 GLU cc_start: 0.7722 (mp0) cc_final: 0.7426 (mp0) REVERT: J 96 GLN cc_start: 0.9073 (mm-40) cc_final: 0.8473 (mm-40) REVERT: J 100 GLU cc_start: 0.8200 (tp30) cc_final: 0.7669 (tp30) REVERT: J 134 ASN cc_start: 0.8043 (m-40) cc_final: 0.7462 (t0) REVERT: K 1 MET cc_start: 0.6640 (ttp) cc_final: 0.6212 (ttt) REVERT: K 6 ILE cc_start: 0.8855 (mt) cc_final: 0.8558 (mm) REVERT: K 21 MET cc_start: 0.6353 (mpp) cc_final: 0.6083 (mpp) REVERT: K 40 GLU cc_start: 0.6717 (tm-30) cc_final: 0.6337 (tm-30) REVERT: L 49 LEU cc_start: 0.9584 (tp) cc_final: 0.9383 (mm) REVERT: L 100 MET cc_start: 0.8822 (mtp) cc_final: 0.8098 (ptp) REVERT: L 130 LYS cc_start: 0.8902 (pttt) cc_final: 0.8649 (pttt) REVERT: M 2 MET cc_start: 0.6029 (mmm) cc_final: 0.5769 (mmm) REVERT: M 20 ASN cc_start: 0.8282 (t0) cc_final: 0.7909 (t0) REVERT: M 65 PHE cc_start: 0.7177 (t80) cc_final: 0.6973 (t80) REVERT: M 66 GLN cc_start: 0.8674 (mm110) cc_final: 0.8472 (mm110) REVERT: M 83 ARG cc_start: 0.7679 (mmt180) cc_final: 0.7117 (mmp80) REVERT: N 17 ARG cc_start: 0.6755 (mtm180) cc_final: 0.6174 (mtp180) REVERT: N 63 TYR cc_start: 0.7391 (t80) cc_final: 0.7064 (t80) REVERT: N 87 MET cc_start: 0.8107 (mmp) cc_final: 0.7546 (pmm) REVERT: P 80 ASN cc_start: 0.8445 (p0) cc_final: 0.7840 (t0) REVERT: Q 28 GLN cc_start: 0.8604 (mp10) cc_final: 0.7181 (pm20) REVERT: Q 58 ASN cc_start: 0.8523 (p0) cc_final: 0.7950 (p0) REVERT: Q 60 PHE cc_start: 0.8108 (m-10) cc_final: 0.7899 (m-10) REVERT: R 68 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8871 (mp) REVERT: R 86 ARG cc_start: 0.8541 (tpp-160) cc_final: 0.8175 (tpp-160) REVERT: R 106 ARG cc_start: 0.6556 (tmt-80) cc_final: 0.6318 (tmt-80) REVERT: S 88 MET cc_start: 0.5689 (mmp) cc_final: 0.5202 (mmt) REVERT: T 5 GLU cc_start: 0.8934 (pp20) cc_final: 0.8584 (pm20) REVERT: T 19 ASN cc_start: 0.7754 (t0) cc_final: 0.7505 (t0) REVERT: T 25 GLU cc_start: 0.7702 (mp0) cc_final: 0.7016 (mp0) REVERT: T 32 THR cc_start: 0.8833 (m) cc_final: 0.8586 (p) REVERT: T 41 HIS cc_start: 0.7833 (t70) cc_final: 0.7566 (t70) REVERT: T 64 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7943 (mptt) REVERT: U 1 MET cc_start: 0.8415 (OUTLIER) cc_final: 0.7631 (tmm) REVERT: U 6 LEU cc_start: 0.7777 (mt) cc_final: 0.7478 (tp) REVERT: V 29 LYS cc_start: 0.9172 (ttpp) cc_final: 0.8907 (tppt) REVERT: V 30 HIS cc_start: 0.8732 (t-90) cc_final: 0.8117 (t-90) REVERT: V 35 LYS cc_start: 0.8859 (tttm) cc_final: 0.8019 (ttmt) REVERT: V 38 LYS cc_start: 0.7211 (ttpp) cc_final: 0.6578 (tppt) REVERT: V 61 ARG cc_start: 0.8136 (ptm160) cc_final: 0.7396 (ptm160) REVERT: V 62 GLU cc_start: 0.8127 (tp30) cc_final: 0.6883 (tp30) REVERT: V 72 TRP cc_start: 0.7697 (m100) cc_final: 0.7086 (m100) REVERT: W 37 LYS cc_start: 0.8867 (mtpt) cc_final: 0.8638 (mmtt) REVERT: W 56 ARG cc_start: 0.8730 (mtp85) cc_final: 0.8446 (mtp85) REVERT: X 5 LYS cc_start: 0.8460 (ptmt) cc_final: 0.8243 (ptpt) REVERT: X 55 GLN cc_start: 0.8804 (tp-100) cc_final: 0.8309 (tm-30) REVERT: X 72 GLU cc_start: 0.8856 (pt0) cc_final: 0.8116 (pm20) REVERT: Y 74 HIS cc_start: 0.9090 (m90) cc_final: 0.8716 (m90) REVERT: Z 36 PHE cc_start: 0.7849 (OUTLIER) cc_final: 0.7193 (t80) REVERT: Z 54 ARG cc_start: 0.7115 (mtm180) cc_final: 0.6712 (ptm160) outliers start: 377 outliers final: 260 residues processed: 1738 average time/residue: 1.3262 time to fit residues: 3943.3323 Evaluate side-chains 1791 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1512 time to evaluate : 6.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 37 SER 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 117 SER Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 202 ARG Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 52 VAL 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 83 VAL Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 189 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 176 PHE Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 45 GLU Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain l residue 143 GLU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 65 THR 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 3 ILE Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 8 ILE 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 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 29 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 36 GLU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 131 LYS Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 13 HIS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 64 LYS Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 214 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 845 optimal weight: 10.0000 chunk 576 optimal weight: 30.0000 chunk 14 optimal weight: 2.9990 chunk 755 optimal weight: 10.0000 chunk 418 optimal weight: 6.9990 chunk 866 optimal weight: 10.0000 chunk 701 optimal weight: 30.0000 chunk 1 optimal weight: 0.9990 chunk 518 optimal weight: 20.0000 chunk 910 optimal weight: 6.9990 chunk 256 optimal weight: 8.9990 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 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN f 63 GLN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN o 29 HIS o 98 GLN o 100 HIS ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 58 ASN a 165 ASN ** 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: 0.8224 moved from start: 0.3895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.102 161387 Z= 0.299 Angle : 0.664 14.329 241347 Z= 0.340 Chirality : 0.038 0.291 30852 Planarity : 0.005 0.059 13007 Dihedral : 23.342 178.700 80563 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 18.55 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.22 % Favored : 89.58 % Rotamer: Outliers : 7.41 % Allowed : 24.57 % Favored : 68.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.10), residues: 5919 helix: -0.50 (0.12), residues: 1880 sheet: -1.89 (0.15), residues: 975 loop : -2.33 (0.11), residues: 3064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP e 96 HIS 0.050 0.002 HIS R 13 PHE 0.033 0.002 PHE U 39 TYR 0.033 0.002 TYR o 99 ARG 0.009 0.001 ARG j 120 *********************** 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 1947 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1583 time to evaluate : 6.340 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.7951 (t70) cc_final: 0.7575 (t70) REVERT: b 42 ARG cc_start: 0.9093 (OUTLIER) cc_final: 0.8656 (mmt180) REVERT: b 69 ASN cc_start: 0.8533 (t0) cc_final: 0.8189 (t0) REVERT: b 174 ARG cc_start: 0.8168 (OUTLIER) cc_final: 0.7423 (ttp80) REVERT: b 184 GLU cc_start: 0.8517 (mp0) cc_final: 0.7870 (mp0) REVERT: b 212 TRP cc_start: 0.7999 (p90) cc_final: 0.7786 (p90) REVERT: b 247 TRP cc_start: 0.8588 (m-90) cc_final: 0.8024 (m-10) REVERT: b 262 THR cc_start: 0.9023 (p) cc_final: 0.8475 (t) REVERT: c 9 VAL cc_start: 0.8675 (OUTLIER) cc_final: 0.8451 (m) REVERT: c 28 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7820 (tm-30) REVERT: c 29 VAL cc_start: 0.8390 (OUTLIER) cc_final: 0.8116 (t) REVERT: c 59 ARG cc_start: 0.8284 (mmm160) cc_final: 0.7888 (mmm160) REVERT: d 9 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.6542 (pt0) REVERT: d 30 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8624 (tt0) REVERT: d 43 THR cc_start: 0.8663 (p) cc_final: 0.8333 (t) REVERT: d 62 GLN cc_start: 0.8380 (tp40) cc_final: 0.8031 (tp40) REVERT: d 145 ASP cc_start: 0.7137 (t0) cc_final: 0.6807 (t0) REVERT: d 149 ILE cc_start: 0.8460 (tt) cc_final: 0.8259 (mp) REVERT: d 198 GLU cc_start: 0.8738 (tp30) cc_final: 0.7945 (tm-30) REVERT: e 25 MET cc_start: 0.8893 (mmm) cc_final: 0.8678 (mmm) REVERT: e 37 MET cc_start: 0.8054 (tmm) cc_final: 0.7794 (ttt) REVERT: e 51 ASN cc_start: 0.9158 (m110) cc_final: 0.8553 (m110) REVERT: e 56 LEU cc_start: 0.9051 (mt) cc_final: 0.8496 (mt) REVERT: e 82 TYR cc_start: 0.8116 (t80) cc_final: 0.7746 (t80) REVERT: e 146 ASP cc_start: 0.8274 (p0) cc_final: 0.7794 (m-30) REVERT: f 76 ILE cc_start: 0.8976 (tp) cc_final: 0.8367 (tp) REVERT: f 87 GLN cc_start: 0.7277 (tt0) cc_final: 0.6980 (tp-100) REVERT: f 129 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7583 (tm-30) REVERT: f 136 ASP cc_start: 0.7899 (t0) cc_final: 0.7464 (t70) REVERT: f 172 GLU cc_start: 0.6695 (tm-30) cc_final: 0.6457 (tm-30) REVERT: g 42 LYS cc_start: 0.8546 (pptt) cc_final: 0.8301 (pptt) REVERT: g 46 PHE cc_start: 0.7167 (m-10) cc_final: 0.6878 (m-10) REVERT: h 6 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8543 (mp10) REVERT: h 52 MET cc_start: 0.1194 (tpp) cc_final: -0.4969 (pmm) REVERT: i 5 GLN cc_start: 0.2165 (OUTLIER) cc_final: 0.1216 (pm20) REVERT: i 95 ASP cc_start: 0.5888 (OUTLIER) cc_final: 0.5373 (p0) REVERT: i 116 MET cc_start: 0.0804 (mmp) cc_final: -0.0457 (ttm) REVERT: j 44 TYR cc_start: 0.8629 (t80) cc_final: 0.7855 (t80) REVERT: k 7 MET cc_start: 0.7748 (mmm) cc_final: 0.7338 (mpp) REVERT: k 13 ASN cc_start: 0.8053 (p0) cc_final: 0.7707 (p0) REVERT: k 66 LYS cc_start: 0.8774 (mtpt) cc_final: 0.8507 (mtpt) REVERT: k 98 ARG cc_start: 0.8288 (mtp85) cc_final: 0.8087 (mtp-110) REVERT: k 99 ILE cc_start: 0.9521 (mt) cc_final: 0.9315 (mp) REVERT: k 111 LYS cc_start: 0.9142 (pttt) cc_final: 0.8752 (pttm) REVERT: k 112 PHE cc_start: 0.8416 (m-10) cc_final: 0.7783 (m-10) REVERT: l 76 GLU cc_start: 0.7132 (OUTLIER) cc_final: 0.6761 (mm-30) REVERT: l 121 THR cc_start: 0.8976 (m) cc_final: 0.8458 (p) REVERT: m 13 HIS cc_start: 0.8819 (OUTLIER) cc_final: 0.8595 (m90) REVERT: m 30 SER cc_start: 0.9060 (m) cc_final: 0.8762 (t) REVERT: m 47 GLU cc_start: 0.8181 (tp30) cc_final: 0.7854 (tp30) REVERT: m 51 ARG cc_start: 0.8143 (ttm170) cc_final: 0.7665 (ttm170) REVERT: m 62 LYS cc_start: 0.8951 (tppt) cc_final: 0.8644 (mmmm) REVERT: m 92 TRP cc_start: 0.8731 (m100) cc_final: 0.7949 (m100) REVERT: n 54 LEU cc_start: 0.8804 (tp) cc_final: 0.8328 (tp) REVERT: n 62 ASN cc_start: 0.8866 (m110) cc_final: 0.8575 (m-40) REVERT: n 73 ASN cc_start: 0.8365 (m-40) cc_final: 0.7562 (t0) REVERT: n 107 ASN cc_start: 0.8712 (t0) cc_final: 0.8422 (t0) REVERT: o 9 ARG cc_start: 0.9088 (tmm-80) cc_final: 0.8435 (tmm-80) REVERT: o 34 HIS cc_start: 0.7941 (m-70) cc_final: 0.7444 (m-70) REVERT: o 38 GLN cc_start: 0.8685 (pt0) cc_final: 0.8179 (pm20) REVERT: o 63 LYS cc_start: 0.8608 (tppt) cc_final: 0.8206 (tmtt) REVERT: o 84 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8519 (mm-30) REVERT: o 92 PHE cc_start: 0.8129 (t80) cc_final: 0.7845 (t80) REVERT: o 102 ARG cc_start: 0.9375 (mtm180) cc_final: 0.8901 (ttp-110) REVERT: p 9 GLN cc_start: 0.8626 (OUTLIER) cc_final: 0.8303 (pt0) REVERT: p 10 GLU cc_start: 0.8355 (pt0) cc_final: 0.7803 (pt0) REVERT: p 36 LYS cc_start: 0.8496 (mmmt) cc_final: 0.8001 (mtpt) REVERT: p 42 PHE cc_start: 0.8782 (t80) cc_final: 0.8513 (t80) REVERT: p 63 ILE cc_start: 0.9157 (mt) cc_final: 0.8914 (tt) REVERT: p 75 THR cc_start: 0.9552 (m) cc_final: 0.9300 (p) REVERT: q 10 ARG cc_start: 0.7604 (mmm160) cc_final: 0.7285 (mmm160) REVERT: q 19 GLN cc_start: 0.7191 (mp10) cc_final: 0.6907 (mm-40) REVERT: q 55 GLN cc_start: 0.8374 (mt0) cc_final: 0.8030 (mt0) REVERT: r 13 ARG cc_start: 0.8154 (ttp80) cc_final: 0.7846 (ttp80) REVERT: r 31 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7130 (tm-30) REVERT: r 81 LYS cc_start: 0.9223 (mmtm) cc_final: 0.8865 (mptt) REVERT: r 85 LYS cc_start: 0.8989 (mttt) cc_final: 0.8584 (mttt) REVERT: r 95 ASP cc_start: 0.6567 (OUTLIER) cc_final: 0.6217 (p0) REVERT: s 6 LYS cc_start: 0.8774 (ptpt) cc_final: 0.8566 (ptpp) REVERT: t 6 ARG cc_start: 0.8979 (ttt90) cc_final: 0.8207 (ttt90) REVERT: t 31 VAL cc_start: 0.8832 (t) cc_final: 0.8605 (p) REVERT: t 42 GLU cc_start: 0.8660 (tt0) cc_final: 0.7555 (tt0) REVERT: t 59 ASN cc_start: 0.8189 (m-40) cc_final: 0.7908 (m110) REVERT: t 77 ARG cc_start: 0.8934 (mmt90) cc_final: 0.8565 (mmt90) REVERT: t 93 LEU cc_start: 0.4153 (OUTLIER) cc_final: 0.3834 (tt) REVERT: u 25 LYS cc_start: 0.7940 (mmmt) cc_final: 0.7583 (tppt) REVERT: u 65 GLN cc_start: 0.8367 (mm-40) cc_final: 0.7949 (mt0) REVERT: u 85 ARG cc_start: 0.8060 (mtm110) cc_final: 0.7472 (ptp-170) REVERT: u 98 ASN cc_start: 0.8497 (t0) cc_final: 0.8055 (t0) REVERT: u 100 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7347 (mt-10) REVERT: v 41 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7607 (pp20) REVERT: x 5 GLN cc_start: 0.8492 (mm110) cc_final: 0.8113 (mm-40) REVERT: x 64 ASP cc_start: 0.8317 (p0) cc_final: 0.8070 (p0) REVERT: y 5 GLU cc_start: 0.7763 (mp0) cc_final: 0.7524 (mp0) REVERT: y 29 ARG cc_start: 0.8812 (OUTLIER) cc_final: 0.8607 (ttp-110) REVERT: y 40 SER cc_start: 0.8881 (m) cc_final: 0.8443 (p) REVERT: y 41 HIS cc_start: 0.8419 (p90) cc_final: 0.8032 (p-80) REVERT: z 5 LYS cc_start: 0.8323 (mmmt) cc_final: 0.8033 (tppt) REVERT: z 24 LEU cc_start: 0.9026 (tp) cc_final: 0.8814 (tp) REVERT: z 55 LYS cc_start: 0.9076 (tppt) cc_final: 0.8752 (tptp) REVERT: B 38 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8923 (mt) REVERT: B 45 ASP cc_start: 0.8625 (m-30) cc_final: 0.8164 (m-30) REVERT: E 48 MET cc_start: 0.7602 (mmm) cc_final: 0.7181 (tmm) REVERT: G 103 TRP cc_start: 0.8953 (t-100) cc_final: 0.8489 (t-100) REVERT: H 113 LYS cc_start: 0.8971 (tppt) cc_final: 0.8569 (ptpp) REVERT: H 120 THR cc_start: 0.8520 (t) cc_final: 0.8272 (p) REVERT: I 62 ARG cc_start: 0.8349 (mmm160) cc_final: 0.7891 (ppt170) REVERT: I 104 MET cc_start: 0.8192 (ppp) cc_final: 0.7301 (ppp) REVERT: I 181 PHE cc_start: 0.8352 (t80) cc_final: 0.7980 (t80) REVERT: J 54 GLU cc_start: 0.7725 (mp0) cc_final: 0.7423 (mp0) REVERT: J 61 LYS cc_start: 0.9200 (ptmt) cc_final: 0.8955 (ptmt) REVERT: J 93 VAL cc_start: 0.8580 (t) cc_final: 0.8377 (m) REVERT: J 96 GLN cc_start: 0.9064 (mm-40) cc_final: 0.8629 (mm-40) REVERT: J 100 GLU cc_start: 0.8318 (tp30) cc_final: 0.7724 (tp30) REVERT: J 134 ASN cc_start: 0.8100 (m-40) cc_final: 0.7489 (t0) REVERT: K 6 ILE cc_start: 0.8810 (mt) cc_final: 0.8606 (mm) REVERT: K 21 MET cc_start: 0.6389 (mpp) cc_final: 0.6105 (mpp) REVERT: K 40 GLU cc_start: 0.6662 (tm-30) cc_final: 0.6218 (tm-30) REVERT: L 100 MET cc_start: 0.8740 (mtp) cc_final: 0.8323 (ptp) REVERT: L 130 LYS cc_start: 0.8841 (pttt) cc_final: 0.8624 (pttt) REVERT: M 2 MET cc_start: 0.5959 (mmm) cc_final: 0.5496 (mmm) REVERT: M 20 ASN cc_start: 0.8251 (t0) cc_final: 0.7929 (t0) REVERT: M 66 GLN cc_start: 0.8789 (mm110) cc_final: 0.8573 (mm110) REVERT: M 110 MET cc_start: 0.8044 (ptp) cc_final: 0.7463 (ptp) REVERT: N 45 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8259 (ppp) REVERT: N 56 MET cc_start: 0.6965 (tpt) cc_final: 0.6713 (tpt) REVERT: N 63 TYR cc_start: 0.7463 (t80) cc_final: 0.7160 (t80) REVERT: P 17 ASP cc_start: 0.7456 (p0) cc_final: 0.6634 (p0) REVERT: P 36 ARG cc_start: 0.8272 (tpp-160) cc_final: 0.7889 (tpp80) REVERT: P 63 GLN cc_start: 0.8773 (mt0) cc_final: 0.8389 (pt0) REVERT: P 68 ARG cc_start: 0.9484 (mtp85) cc_final: 0.8945 (mtm180) REVERT: P 80 ASN cc_start: 0.8428 (p0) cc_final: 0.7748 (t0) REVERT: P 94 SER cc_start: 0.8211 (OUTLIER) cc_final: 0.7948 (t) REVERT: Q 28 GLN cc_start: 0.8520 (mp10) cc_final: 0.7177 (pm20) REVERT: Q 58 ASN cc_start: 0.8563 (p0) cc_final: 0.8005 (p0) REVERT: Q 85 ARG cc_start: 0.7429 (tmm-80) cc_final: 0.7227 (tmm-80) REVERT: R 106 ARG cc_start: 0.6653 (tmt-80) cc_final: 0.6400 (tmt-80) REVERT: S 88 MET cc_start: 0.5650 (mmp) cc_final: 0.5220 (mmt) REVERT: T 5 GLU cc_start: 0.8956 (pp20) cc_final: 0.8576 (pm20) REVERT: T 25 GLU cc_start: 0.7712 (mp0) cc_final: 0.7100 (mp0) REVERT: T 32 THR cc_start: 0.8801 (m) cc_final: 0.8486 (p) REVERT: T 41 HIS cc_start: 0.7788 (t70) cc_final: 0.7526 (t-170) REVERT: T 64 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.7961 (mptt) REVERT: U 6 LEU cc_start: 0.7759 (mt) cc_final: 0.7481 (tp) REVERT: U 51 ARG cc_start: 0.8792 (tpt90) cc_final: 0.8526 (tpt90) REVERT: U 67 ILE cc_start: 0.8527 (mt) cc_final: 0.8197 (tp) REVERT: V 16 MET cc_start: 0.7607 (ptm) cc_final: 0.6935 (ppp) REVERT: V 30 HIS cc_start: 0.8724 (t-90) cc_final: 0.8098 (t-90) REVERT: V 35 LYS cc_start: 0.8757 (tttm) cc_final: 0.8309 (ttmt) REVERT: V 38 LYS cc_start: 0.7269 (ttpp) cc_final: 0.6695 (tppt) REVERT: V 61 ARG cc_start: 0.8181 (ptm160) cc_final: 0.7552 (ptm160) REVERT: V 62 GLU cc_start: 0.8166 (tp30) cc_final: 0.6943 (tp30) REVERT: W 37 LYS cc_start: 0.8840 (mtpt) cc_final: 0.8370 (mmtp) REVERT: W 60 ARG cc_start: 0.8218 (mtt180) cc_final: 0.7959 (mtt90) REVERT: X 5 LYS cc_start: 0.8418 (ptmt) cc_final: 0.8201 (ptpt) REVERT: X 11 ASP cc_start: 0.6079 (t70) cc_final: 0.5868 (t0) REVERT: X 55 GLN cc_start: 0.8810 (tp-100) cc_final: 0.8268 (tm-30) REVERT: X 72 GLU cc_start: 0.8827 (pt0) cc_final: 0.8080 (pm20) REVERT: Y 8 LYS cc_start: 0.9350 (tmtt) cc_final: 0.8568 (tmtt) REVERT: Y 12 GLN cc_start: 0.9318 (tt0) cc_final: 0.9035 (mt0) REVERT: Y 74 HIS cc_start: 0.9245 (m90) cc_final: 0.8917 (m-70) REVERT: Z 36 PHE cc_start: 0.7708 (OUTLIER) cc_final: 0.6942 (t80) REVERT: Z 54 ARG cc_start: 0.7101 (mtm180) cc_final: 0.6651 (ptm160) REVERT: Z 65 ARG cc_start: 0.8025 (mtp180) cc_final: 0.7775 (mtp180) outliers start: 364 outliers final: 276 residues processed: 1744 average time/residue: 1.3575 time to fit residues: 4031.5723 Evaluate side-chains 1829 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1533 time to evaluate : 6.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 42 ARG 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 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 9 GLN Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 52 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 83 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 94 ARG Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 45 GLU Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 86 GLU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain l residue 143 GLU Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 90 GLU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 102 LYS 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 95 ASP Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 10 SER Chi-restraints excluded: chain y residue 29 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 36 GLU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 131 LYS Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 64 LYS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 214 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 341 optimal weight: 10.0000 chunk 913 optimal weight: 8.9990 chunk 200 optimal weight: 6.9990 chunk 595 optimal weight: 30.0000 chunk 250 optimal weight: 7.9990 chunk 1015 optimal weight: 8.9990 chunk 843 optimal weight: 30.0000 chunk 470 optimal weight: 30.0000 chunk 84 optimal weight: 8.9990 chunk 336 optimal weight: 2.9990 chunk 533 optimal weight: 0.8980 overall best weight: 5.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN o 29 HIS o 100 HIS ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 ASN u 45 GLN ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 5 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** T 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.4122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 161387 Z= 0.310 Angle : 0.670 14.129 241347 Z= 0.342 Chirality : 0.038 0.305 30852 Planarity : 0.005 0.063 13007 Dihedral : 23.382 177.663 80563 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 19.01 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.95 % Favored : 89.86 % Rotamer: Outliers : 8.15 % Allowed : 25.32 % Favored : 66.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.35 (0.10), residues: 5919 helix: -0.41 (0.12), residues: 1871 sheet: -1.79 (0.16), residues: 965 loop : -2.25 (0.11), residues: 3083 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP e 96 HIS 0.009 0.001 HIS d 165 PHE 0.045 0.002 PHE e 98 TYR 0.026 0.002 TYR J 127 ARG 0.012 0.001 ARG G 6 *********************** 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 1959 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 1559 time to evaluate : 6.347 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 23 LEU cc_start: 0.8148 (OUTLIER) cc_final: 0.7651 (tp) REVERT: b 24 HIS cc_start: 0.7881 (t70) cc_final: 0.7391 (t70) REVERT: b 69 ASN cc_start: 0.8545 (t0) cc_final: 0.8189 (t0) REVERT: b 174 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7431 (ttp80) REVERT: b 184 GLU cc_start: 0.8541 (mp0) cc_final: 0.7883 (mp0) REVERT: b 212 TRP cc_start: 0.8003 (p90) cc_final: 0.7779 (p90) REVERT: b 247 TRP cc_start: 0.8596 (m-90) cc_final: 0.8047 (m-10) REVERT: c 9 VAL cc_start: 0.8628 (OUTLIER) cc_final: 0.8380 (m) REVERT: c 28 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7834 (tm-30) REVERT: c 29 VAL cc_start: 0.8402 (OUTLIER) cc_final: 0.8156 (t) REVERT: c 74 GLU cc_start: 0.8242 (tp30) cc_final: 0.7995 (tp30) REVERT: d 6 LYS cc_start: 0.8459 (OUTLIER) cc_final: 0.8176 (ptpp) REVERT: d 30 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.8588 (tt0) REVERT: d 43 THR cc_start: 0.8688 (p) cc_final: 0.8362 (t) REVERT: d 62 GLN cc_start: 0.8383 (tp40) cc_final: 0.8026 (tp40) REVERT: d 145 ASP cc_start: 0.7157 (t0) cc_final: 0.6893 (t0) REVERT: d 198 GLU cc_start: 0.8659 (tp30) cc_final: 0.7885 (tm-30) REVERT: e 25 MET cc_start: 0.8885 (mmm) cc_final: 0.8680 (mmm) REVERT: e 29 ARG cc_start: 0.8333 (mpp80) cc_final: 0.8057 (mtt180) REVERT: e 48 LEU cc_start: 0.8920 (mt) cc_final: 0.8657 (mt) REVERT: e 51 ASN cc_start: 0.9152 (m110) cc_final: 0.8565 (m110) REVERT: e 82 TYR cc_start: 0.8177 (t80) cc_final: 0.7808 (t80) REVERT: e 109 ARG cc_start: 0.8606 (mtp-110) cc_final: 0.7908 (mtp-110) REVERT: e 129 MET cc_start: 0.7501 (OUTLIER) cc_final: 0.7236 (pmm) REVERT: e 146 ASP cc_start: 0.8314 (p0) cc_final: 0.7836 (m-30) REVERT: f 87 GLN cc_start: 0.7273 (tt0) cc_final: 0.6989 (tp-100) REVERT: f 129 GLU cc_start: 0.7873 (tm-30) cc_final: 0.7600 (tm-30) REVERT: f 136 ASP cc_start: 0.7935 (t0) cc_final: 0.7476 (t70) REVERT: g 42 LYS cc_start: 0.8571 (pptt) cc_final: 0.8273 (pptt) REVERT: h 1 MET cc_start: 0.7511 (tpt) cc_final: 0.6138 (mpp) REVERT: h 52 MET cc_start: 0.1213 (tpp) cc_final: -0.4987 (pmm) REVERT: i 5 GLN cc_start: 0.2206 (OUTLIER) cc_final: 0.1321 (pm20) REVERT: i 95 ASP cc_start: 0.5677 (OUTLIER) cc_final: 0.5143 (p0) REVERT: i 116 MET cc_start: 0.0440 (mmp) cc_final: -0.0521 (ttm) REVERT: j 44 TYR cc_start: 0.8632 (t80) cc_final: 0.7907 (t80) REVERT: j 109 LEU cc_start: 0.9056 (mt) cc_final: 0.8765 (mt) REVERT: k 7 MET cc_start: 0.7832 (mmm) cc_final: 0.7296 (mpp) REVERT: k 66 LYS cc_start: 0.8765 (mtpt) cc_final: 0.8489 (mtpt) REVERT: k 99 ILE cc_start: 0.9536 (mt) cc_final: 0.9332 (mp) REVERT: k 111 LYS cc_start: 0.9150 (pttt) cc_final: 0.8792 (pttm) REVERT: k 112 PHE cc_start: 0.8374 (m-10) cc_final: 0.7939 (m-10) REVERT: l 76 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6782 (mm-30) REVERT: l 121 THR cc_start: 0.8973 (m) cc_final: 0.8452 (p) REVERT: m 13 HIS cc_start: 0.8797 (OUTLIER) cc_final: 0.8561 (m90) REVERT: m 30 SER cc_start: 0.9109 (m) cc_final: 0.8787 (t) REVERT: m 47 GLU cc_start: 0.8280 (tp30) cc_final: 0.8073 (tp30) REVERT: m 51 ARG cc_start: 0.8151 (ttm170) cc_final: 0.7687 (ttm170) REVERT: m 58 LYS cc_start: 0.8193 (tmtt) cc_final: 0.7973 (pptt) REVERT: m 62 LYS cc_start: 0.8953 (tppt) cc_final: 0.8725 (mmmm) REVERT: m 92 TRP cc_start: 0.8732 (m100) cc_final: 0.7992 (m100) REVERT: n 54 LEU cc_start: 0.8790 (tp) cc_final: 0.8356 (tp) REVERT: n 62 ASN cc_start: 0.8897 (m110) cc_final: 0.8556 (m-40) REVERT: n 73 ASN cc_start: 0.8387 (m-40) cc_final: 0.7554 (t0) REVERT: n 107 ASN cc_start: 0.8732 (t0) cc_final: 0.8446 (t0) REVERT: o 9 ARG cc_start: 0.9109 (tmm-80) cc_final: 0.8431 (tmm-80) REVERT: o 10 ARG cc_start: 0.7897 (mtm180) cc_final: 0.7200 (mtt-85) REVERT: o 34 HIS cc_start: 0.7873 (m-70) cc_final: 0.7414 (m-70) REVERT: o 38 GLN cc_start: 0.8716 (pt0) cc_final: 0.8149 (pm20) REVERT: o 63 LYS cc_start: 0.8591 (tppt) cc_final: 0.8188 (tmtt) REVERT: o 84 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8532 (mm-30) REVERT: o 99 TYR cc_start: 0.8700 (t80) cc_final: 0.8347 (t80) REVERT: o 102 ARG cc_start: 0.9338 (mtm180) cc_final: 0.8906 (ttp-110) REVERT: p 9 GLN cc_start: 0.8648 (OUTLIER) cc_final: 0.8260 (pt0) REVERT: p 10 GLU cc_start: 0.8334 (pt0) cc_final: 0.7908 (pt0) REVERT: p 36 LYS cc_start: 0.8562 (mmmt) cc_final: 0.7917 (mmtm) REVERT: p 42 PHE cc_start: 0.8827 (t80) cc_final: 0.8578 (t80) REVERT: p 75 THR cc_start: 0.9579 (m) cc_final: 0.9352 (p) REVERT: p 87 ARG cc_start: 0.7387 (OUTLIER) cc_final: 0.6854 (ttm110) REVERT: q 10 ARG cc_start: 0.7611 (mmm160) cc_final: 0.7296 (mmm160) REVERT: q 19 GLN cc_start: 0.7199 (mp10) cc_final: 0.6877 (mm-40) REVERT: q 55 GLN cc_start: 0.8375 (mt0) cc_final: 0.8008 (mt0) REVERT: r 13 ARG cc_start: 0.8198 (ttp80) cc_final: 0.7851 (ttp80) REVERT: r 31 GLU cc_start: 0.7595 (tm-30) cc_final: 0.7181 (tm-30) REVERT: r 40 MET cc_start: 0.8694 (tpt) cc_final: 0.8163 (tpt) REVERT: r 81 LYS cc_start: 0.9246 (mmtm) cc_final: 0.8882 (mptt) REVERT: r 85 LYS cc_start: 0.9022 (mttt) cc_final: 0.8701 (mttt) REVERT: t 31 VAL cc_start: 0.8833 (t) cc_final: 0.8604 (p) REVERT: t 42 GLU cc_start: 0.8617 (tt0) cc_final: 0.8380 (tt0) REVERT: t 59 ASN cc_start: 0.8185 (m-40) cc_final: 0.7919 (m110) REVERT: t 77 ARG cc_start: 0.8997 (mmt90) cc_final: 0.8653 (mmt90) REVERT: t 93 LEU cc_start: 0.4143 (OUTLIER) cc_final: 0.3823 (tt) REVERT: u 25 LYS cc_start: 0.7864 (mmmt) cc_final: 0.7644 (tppt) REVERT: u 35 VAL cc_start: 0.8598 (OUTLIER) cc_final: 0.8378 (p) REVERT: u 65 GLN cc_start: 0.8379 (mm-40) cc_final: 0.7934 (mt0) REVERT: u 85 ARG cc_start: 0.8188 (mtm110) cc_final: 0.7883 (mtm110) REVERT: u 98 ASN cc_start: 0.8537 (t0) cc_final: 0.8103 (t0) REVERT: u 100 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7290 (mt-10) REVERT: v 10 LYS cc_start: 0.7440 (OUTLIER) cc_final: 0.7192 (mtmm) REVERT: v 41 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7580 (pp20) REVERT: v 59 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7574 (mm-30) REVERT: w 21 ARG cc_start: 0.9166 (mtt-85) cc_final: 0.8938 (ttm-80) REVERT: x 64 ASP cc_start: 0.8312 (p0) cc_final: 0.8062 (p0) REVERT: y 40 SER cc_start: 0.8852 (m) cc_final: 0.8443 (p) REVERT: y 41 HIS cc_start: 0.8371 (p90) cc_final: 0.8043 (p90) REVERT: y 54 LYS cc_start: 0.8909 (mtpt) cc_final: 0.8558 (tttt) REVERT: z 24 LEU cc_start: 0.9031 (tp) cc_final: 0.8829 (tp) REVERT: z 55 LYS cc_start: 0.9087 (tppt) cc_final: 0.8754 (tptp) REVERT: B 38 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8925 (mt) REVERT: B 45 ASP cc_start: 0.8604 (m-30) cc_final: 0.8223 (m-30) REVERT: D 18 PHE cc_start: 0.7930 (t80) cc_final: 0.7468 (t80) REVERT: E 48 MET cc_start: 0.7598 (mmm) cc_final: 0.7153 (tmm) REVERT: G 6 ARG cc_start: 0.7989 (tpm170) cc_final: 0.6899 (tpm170) REVERT: G 10 LYS cc_start: 0.9199 (mtmt) cc_final: 0.8652 (mtmt) REVERT: G 103 TRP cc_start: 0.8931 (t-100) cc_final: 0.8583 (t-100) REVERT: G 144 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7587 (mp0) REVERT: G 153 MET cc_start: 0.7621 (tpp) cc_final: 0.7342 (tpp) REVERT: H 113 LYS cc_start: 0.8918 (tppt) cc_final: 0.8501 (ptpp) REVERT: H 120 THR cc_start: 0.8488 (t) cc_final: 0.8219 (p) REVERT: I 62 ARG cc_start: 0.8357 (mmm160) cc_final: 0.7804 (ppt170) REVERT: I 104 MET cc_start: 0.8265 (ppp) cc_final: 0.7503 (ppp) REVERT: I 181 PHE cc_start: 0.8344 (t80) cc_final: 0.7947 (t80) REVERT: J 69 ASN cc_start: 0.8672 (t0) cc_final: 0.7869 (p0) REVERT: J 70 MET cc_start: 0.7277 (tpt) cc_final: 0.7015 (tpt) REVERT: J 93 VAL cc_start: 0.8587 (t) cc_final: 0.8359 (m) REVERT: J 96 GLN cc_start: 0.9064 (mm-40) cc_final: 0.8471 (mm-40) REVERT: J 100 GLU cc_start: 0.8146 (tp30) cc_final: 0.7587 (tp30) REVERT: J 134 ASN cc_start: 0.8248 (m-40) cc_final: 0.7662 (t0) REVERT: K 1 MET cc_start: 0.6786 (ttp) cc_final: 0.6043 (ttt) REVERT: K 6 ILE cc_start: 0.8795 (mt) cc_final: 0.8593 (mm) REVERT: K 40 GLU cc_start: 0.6786 (tm-30) cc_final: 0.6309 (tm-30) REVERT: K 90 MET cc_start: 0.8478 (mmm) cc_final: 0.8223 (mmm) REVERT: L 130 LYS cc_start: 0.8825 (pttt) cc_final: 0.8576 (ptpp) REVERT: M 2 MET cc_start: 0.5779 (mmm) cc_final: 0.5458 (mmm) REVERT: M 9 MET cc_start: 0.8201 (tmm) cc_final: 0.7964 (tmm) REVERT: M 20 ASN cc_start: 0.8239 (t0) cc_final: 0.7919 (t0) REVERT: M 95 MET cc_start: 0.6566 (tpt) cc_final: 0.5389 (tpt) REVERT: N 63 TYR cc_start: 0.7490 (t80) cc_final: 0.7169 (t80) REVERT: P 68 ARG cc_start: 0.9483 (mtp85) cc_final: 0.9033 (mtm180) REVERT: P 80 ASN cc_start: 0.8419 (p0) cc_final: 0.7853 (t0) REVERT: P 125 LYS cc_start: 0.5664 (OUTLIER) cc_final: 0.5097 (pptt) REVERT: Q 28 GLN cc_start: 0.8468 (mp10) cc_final: 0.7192 (pm20) REVERT: Q 37 TYR cc_start: 0.8272 (p90) cc_final: 0.7985 (p90) REVERT: Q 58 ASN cc_start: 0.8477 (p0) cc_final: 0.8200 (p0) REVERT: R 8 ILE cc_start: 0.6169 (mm) cc_final: 0.5821 (tp) REVERT: R 106 ARG cc_start: 0.6739 (tmt-80) cc_final: 0.6530 (tmt-80) REVERT: S 88 MET cc_start: 0.5656 (mmp) cc_final: 0.5267 (mmt) REVERT: T 5 GLU cc_start: 0.8965 (pp20) cc_final: 0.8586 (pm20) REVERT: T 25 GLU cc_start: 0.7919 (mp0) cc_final: 0.7211 (mp0) REVERT: T 32 THR cc_start: 0.8837 (m) cc_final: 0.8551 (p) REVERT: T 41 HIS cc_start: 0.8012 (t70) cc_final: 0.7736 (t-170) REVERT: T 64 LYS cc_start: 0.8403 (mptt) cc_final: 0.7985 (mptt) REVERT: U 6 LEU cc_start: 0.7878 (mt) cc_final: 0.7594 (tp) REVERT: U 67 ILE cc_start: 0.8628 (mt) cc_final: 0.8268 (tp) REVERT: V 30 HIS cc_start: 0.8694 (t-90) cc_final: 0.8082 (t-90) REVERT: V 35 LYS cc_start: 0.8734 (tttm) cc_final: 0.8332 (ttmt) REVERT: V 38 LYS cc_start: 0.7292 (ttpp) cc_final: 0.6714 (tppt) REVERT: V 44 HIS cc_start: 0.7096 (OUTLIER) cc_final: 0.6726 (m90) REVERT: V 61 ARG cc_start: 0.8180 (ptm160) cc_final: 0.7511 (ptm160) REVERT: V 62 GLU cc_start: 0.8165 (tp30) cc_final: 0.6992 (tp30) REVERT: V 72 TRP cc_start: 0.7785 (m100) cc_final: 0.7041 (m100) REVERT: W 37 LYS cc_start: 0.8822 (mtpt) cc_final: 0.8453 (mmtp) REVERT: W 56 ARG cc_start: 0.8598 (mtp85) cc_final: 0.8363 (mtp85) REVERT: X 5 LYS cc_start: 0.8396 (ptmt) cc_final: 0.8182 (ptpt) REVERT: X 35 ARG cc_start: 0.6953 (mtm-85) cc_final: 0.6627 (mtm-85) REVERT: X 55 GLN cc_start: 0.8855 (tp-100) cc_final: 0.8108 (tm-30) REVERT: X 72 GLU cc_start: 0.8879 (pt0) cc_final: 0.8114 (pm20) REVERT: Y 8 LYS cc_start: 0.9370 (tmtt) cc_final: 0.9068 (tmtt) REVERT: Y 74 HIS cc_start: 0.9238 (m90) cc_final: 0.8927 (m-70) REVERT: Z 36 PHE cc_start: 0.7765 (OUTLIER) cc_final: 0.7093 (m-80) REVERT: Z 54 ARG cc_start: 0.7055 (mtm180) cc_final: 0.6638 (ptm160) REVERT: Z 65 ARG cc_start: 0.7966 (mtp180) cc_final: 0.7727 (mtp180) REVERT: a 218 MET cc_start: 0.6204 (mtp) cc_final: 0.5847 (mmt) outliers start: 400 outliers final: 313 residues processed: 1736 average time/residue: 1.4310 time to fit residues: 4295.1232 Evaluate side-chains 1858 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1523 time to evaluate : 5.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 23 LEU Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 37 SER 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 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 52 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 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 31 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 34 ARG Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 86 GLU Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain l residue 143 GLU Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 8 ILE 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 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 94 PHE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU 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 v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 12 ARG Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 131 LYS Chi-restraints excluded: chain G residue 144 GLU Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 80 LEU 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 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 25 PHE Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 125 LYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 13 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain S residue 64 ARG Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 214 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 979 optimal weight: 10.0000 chunk 114 optimal weight: 20.0000 chunk 578 optimal weight: 0.0370 chunk 741 optimal weight: 10.0000 chunk 574 optimal weight: 7.9990 chunk 855 optimal weight: 10.0000 chunk 567 optimal weight: 10.0000 chunk 1012 optimal weight: 30.0000 chunk 633 optimal weight: 20.0000 chunk 616 optimal weight: 20.0000 chunk 467 optimal weight: 9.9990 overall best weight: 7.6070 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 138 GLN f 142 GLN h 103 ASN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 128 ASN ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN o 98 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 71 ASN r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8258 moved from start: 0.4405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.124 161387 Z= 0.406 Angle : 0.748 15.212 241347 Z= 0.378 Chirality : 0.041 0.436 30852 Planarity : 0.005 0.063 13007 Dihedral : 23.498 178.935 80563 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 21.80 Ramachandran Plot: Outliers : 0.20 % Allowed : 11.27 % Favored : 88.53 % Rotamer: Outliers : 8.25 % Allowed : 26.30 % Favored : 65.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.45 (0.10), residues: 5919 helix: -0.47 (0.12), residues: 1871 sheet: -1.82 (0.16), residues: 982 loop : -2.34 (0.11), residues: 3066 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP e 96 HIS 0.029 0.002 HIS R 13 PHE 0.039 0.002 PHE e 98 TYR 0.036 0.002 TYR o 99 ARG 0.013 0.001 ARG e 132 *********************** 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 1936 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1531 time to evaluate : 6.303 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: b 23 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.7996 (tp) REVERT: b 24 HIS cc_start: 0.7935 (t70) cc_final: 0.7462 (t70) REVERT: b 69 ASN cc_start: 0.8572 (t0) cc_final: 0.8224 (t0) REVERT: b 174 ARG cc_start: 0.8299 (OUTLIER) cc_final: 0.7521 (ttp80) REVERT: b 184 GLU cc_start: 0.8529 (mp0) cc_final: 0.7846 (mp0) REVERT: b 212 TRP cc_start: 0.8030 (p90) cc_final: 0.7811 (p90) REVERT: b 247 TRP cc_start: 0.8592 (m-90) cc_final: 0.8066 (m-10) REVERT: c 9 VAL cc_start: 0.8780 (OUTLIER) cc_final: 0.8568 (m) REVERT: c 28 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7870 (tm-30) REVERT: d 6 LYS cc_start: 0.8498 (OUTLIER) cc_final: 0.8205 (ptpp) REVERT: d 9 GLN cc_start: 0.7474 (OUTLIER) cc_final: 0.6532 (pt0) REVERT: d 30 GLN cc_start: 0.8875 (OUTLIER) cc_final: 0.8593 (tt0) REVERT: d 62 GLN cc_start: 0.8425 (tp40) cc_final: 0.7848 (tp40) REVERT: d 145 ASP cc_start: 0.7093 (t0) cc_final: 0.6825 (t0) REVERT: d 198 GLU cc_start: 0.8647 (tp30) cc_final: 0.7844 (tm-30) REVERT: e 29 ARG cc_start: 0.8335 (mpp80) cc_final: 0.8079 (mtt180) REVERT: e 36 ASN cc_start: 0.6188 (t0) cc_final: 0.5940 (t0) REVERT: e 51 ASN cc_start: 0.9175 (m110) cc_final: 0.8591 (m110) REVERT: e 82 TYR cc_start: 0.8210 (t80) cc_final: 0.7851 (t80) REVERT: e 87 LYS cc_start: 0.8878 (ttmt) cc_final: 0.8527 (ttmt) REVERT: e 96 TRP cc_start: 0.8271 (m100) cc_final: 0.7943 (m-10) REVERT: e 146 ASP cc_start: 0.8364 (p0) cc_final: 0.7895 (m-30) REVERT: f 87 GLN cc_start: 0.7294 (tt0) cc_final: 0.6963 (tp-100) REVERT: f 94 ARG cc_start: 0.7581 (OUTLIER) cc_final: 0.7182 (ttp-110) REVERT: f 129 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7583 (tm-30) REVERT: f 136 ASP cc_start: 0.7973 (t0) cc_final: 0.7533 (t70) REVERT: h 52 MET cc_start: 0.1151 (tpp) cc_final: -0.5002 (pmm) REVERT: i 5 GLN cc_start: 0.2625 (OUTLIER) cc_final: 0.1752 (pm20) REVERT: i 95 ASP cc_start: 0.5581 (OUTLIER) cc_final: 0.5003 (p0) REVERT: i 96 LYS cc_start: 0.3109 (tmtt) cc_final: 0.2595 (tptp) REVERT: i 116 MET cc_start: -0.0019 (mmp) cc_final: -0.0258 (ttm) REVERT: j 44 TYR cc_start: 0.8644 (t80) cc_final: 0.7948 (t80) REVERT: k 7 MET cc_start: 0.8081 (mmm) cc_final: 0.7710 (tpp) REVERT: k 66 LYS cc_start: 0.8792 (mtpt) cc_final: 0.8533 (mtpt) REVERT: k 99 ILE cc_start: 0.9609 (mt) cc_final: 0.9374 (mp) REVERT: k 100 PHE cc_start: 0.8647 (m-80) cc_final: 0.8276 (m-80) REVERT: k 112 PHE cc_start: 0.8539 (m-10) cc_final: 0.8268 (m-10) REVERT: l 76 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6812 (mm-30) REVERT: m 6 ARG cc_start: 0.7629 (ttt-90) cc_final: 0.7428 (ptm-80) REVERT: m 30 SER cc_start: 0.8943 (m) cc_final: 0.8605 (t) REVERT: m 51 ARG cc_start: 0.8230 (ttm170) cc_final: 0.7732 (ttm170) REVERT: m 58 LYS cc_start: 0.8326 (tmtt) cc_final: 0.8034 (pptt) REVERT: m 62 LYS cc_start: 0.8952 (tppt) cc_final: 0.8731 (mmmm) REVERT: m 82 MET cc_start: 0.7745 (mmp) cc_final: 0.7461 (mmp) REVERT: n 24 MET cc_start: 0.7950 (ttp) cc_final: 0.7572 (ttp) REVERT: n 54 LEU cc_start: 0.8821 (tp) cc_final: 0.8494 (tp) REVERT: n 62 ASN cc_start: 0.8964 (m110) cc_final: 0.8671 (m-40) REVERT: n 73 ASN cc_start: 0.8511 (m-40) cc_final: 0.7548 (t0) REVERT: n 96 ARG cc_start: 0.7949 (OUTLIER) cc_final: 0.7143 (ttm170) REVERT: n 107 ASN cc_start: 0.8762 (t0) cc_final: 0.8497 (t0) REVERT: o 9 ARG cc_start: 0.9095 (tmm-80) cc_final: 0.8393 (tmm-80) REVERT: o 10 ARG cc_start: 0.7877 (mtm180) cc_final: 0.7198 (mtt-85) REVERT: o 34 HIS cc_start: 0.7930 (m-70) cc_final: 0.7595 (m-70) REVERT: o 38 GLN cc_start: 0.8701 (pt0) cc_final: 0.8130 (pm20) REVERT: o 63 LYS cc_start: 0.8580 (tppt) cc_final: 0.8170 (tmtt) REVERT: o 84 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8526 (mm-30) REVERT: o 92 PHE cc_start: 0.8205 (t80) cc_final: 0.7883 (t80) REVERT: o 102 ARG cc_start: 0.9377 (mtm180) cc_final: 0.8943 (ttp-110) REVERT: p 5 LYS cc_start: 0.8868 (mmmt) cc_final: 0.8399 (ptpt) REVERT: p 9 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.8252 (pt0) REVERT: p 10 GLU cc_start: 0.8345 (pt0) cc_final: 0.7881 (pt0) REVERT: p 36 LYS cc_start: 0.8578 (mmmt) cc_final: 0.8023 (mtmt) REVERT: p 42 PHE cc_start: 0.8784 (t80) cc_final: 0.8454 (t80) REVERT: p 75 THR cc_start: 0.9598 (m) cc_final: 0.9368 (p) REVERT: p 87 ARG cc_start: 0.7484 (OUTLIER) cc_final: 0.6980 (ttm110) REVERT: p 88 ARG cc_start: 0.8016 (ptm160) cc_final: 0.7760 (ttt90) REVERT: q 10 ARG cc_start: 0.7669 (mmm160) cc_final: 0.7342 (mmm160) REVERT: q 55 GLN cc_start: 0.8439 (mt0) cc_final: 0.8071 (mt0) REVERT: r 13 ARG cc_start: 0.8217 (ttp80) cc_final: 0.7846 (ttp80) REVERT: r 31 GLU cc_start: 0.7641 (tm-30) cc_final: 0.7192 (tm-30) REVERT: r 81 LYS cc_start: 0.9257 (mmtm) cc_final: 0.8918 (mptt) REVERT: r 85 LYS cc_start: 0.9051 (mttt) cc_final: 0.8722 (mttt) REVERT: t 59 ASN cc_start: 0.8260 (m-40) cc_final: 0.7955 (m110) REVERT: t 77 ARG cc_start: 0.8988 (mmt90) cc_final: 0.8491 (mmt90) REVERT: t 93 LEU cc_start: 0.3890 (OUTLIER) cc_final: 0.3567 (tt) REVERT: u 6 ARG cc_start: 0.8523 (tpp80) cc_final: 0.8290 (tpp80) REVERT: u 25 LYS cc_start: 0.7808 (mmmt) cc_final: 0.7476 (tppt) REVERT: u 35 VAL cc_start: 0.8595 (OUTLIER) cc_final: 0.8359 (p) REVERT: u 65 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7848 (mt0) REVERT: u 98 ASN cc_start: 0.8634 (t0) cc_final: 0.8092 (t0) REVERT: u 100 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7326 (mt-10) REVERT: v 10 LYS cc_start: 0.7562 (OUTLIER) cc_final: 0.7292 (mtmm) REVERT: v 41 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7692 (pp20) REVERT: v 71 LYS cc_start: 0.8792 (mmtt) cc_final: 0.8480 (mmtp) REVERT: w 21 ARG cc_start: 0.9170 (mtt-85) cc_final: 0.8961 (ttm-80) REVERT: w 78 ILE cc_start: 0.8317 (mm) cc_final: 0.7990 (mm) REVERT: x 5 GLN cc_start: 0.8600 (mm110) cc_final: 0.8314 (mm-40) REVERT: x 64 ASP cc_start: 0.8340 (p0) cc_final: 0.8070 (p0) REVERT: y 29 ARG cc_start: 0.8837 (ttp-110) cc_final: 0.8519 (mtm-85) REVERT: y 40 SER cc_start: 0.8809 (m) cc_final: 0.8482 (p) REVERT: y 41 HIS cc_start: 0.8375 (p90) cc_final: 0.7964 (p-80) REVERT: y 54 LYS cc_start: 0.8879 (mtpt) cc_final: 0.8566 (tttt) REVERT: z 55 LYS cc_start: 0.9102 (tppt) cc_final: 0.8727 (tptp) REVERT: B 38 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8927 (mt) REVERT: B 45 ASP cc_start: 0.8601 (m-30) cc_final: 0.8208 (m-30) REVERT: D 18 PHE cc_start: 0.8094 (t80) cc_final: 0.7822 (t80) REVERT: D 33 ARG cc_start: 0.8418 (ttp80) cc_final: 0.7966 (ttp80) REVERT: E 48 MET cc_start: 0.7657 (mmm) cc_final: 0.7348 (tmm) REVERT: E 54 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8419 (tp) REVERT: G 10 LYS cc_start: 0.9269 (mtmt) cc_final: 0.8957 (mtmm) REVERT: G 25 LYS cc_start: 0.8682 (mmmt) cc_final: 0.8421 (mtmm) REVERT: G 103 TRP cc_start: 0.8907 (t-100) cc_final: 0.8583 (t-100) REVERT: G 153 MET cc_start: 0.7558 (tpp) cc_final: 0.7331 (tpp) REVERT: H 113 LYS cc_start: 0.8968 (tppt) cc_final: 0.8520 (ptpp) REVERT: H 120 THR cc_start: 0.8505 (t) cc_final: 0.8229 (p) REVERT: I 43 ARG cc_start: 0.6413 (mtm180) cc_final: 0.6065 (mtm180) REVERT: I 62 ARG cc_start: 0.8406 (mmm160) cc_final: 0.7752 (ppt170) REVERT: I 71 PHE cc_start: 0.8756 (OUTLIER) cc_final: 0.8553 (t80) REVERT: I 104 MET cc_start: 0.8228 (ppp) cc_final: 0.7444 (ppp) REVERT: I 181 PHE cc_start: 0.8346 (t80) cc_final: 0.7971 (t80) REVERT: J 54 GLU cc_start: 0.7701 (mp0) cc_final: 0.7485 (mp0) REVERT: J 93 VAL cc_start: 0.8618 (t) cc_final: 0.8387 (m) REVERT: J 96 GLN cc_start: 0.9067 (mm-40) cc_final: 0.8600 (mm-40) REVERT: J 100 GLU cc_start: 0.8207 (tp30) cc_final: 0.7743 (tp30) REVERT: J 134 ASN cc_start: 0.8429 (OUTLIER) cc_final: 0.7802 (t0) REVERT: K 1 MET cc_start: 0.6799 (ttp) cc_final: 0.6119 (ttt) REVERT: K 6 ILE cc_start: 0.8803 (mt) cc_final: 0.8563 (mm) REVERT: K 40 GLU cc_start: 0.6833 (tm-30) cc_final: 0.6293 (tm-30) REVERT: K 90 MET cc_start: 0.8470 (mmm) cc_final: 0.8225 (mmm) REVERT: L 19 SER cc_start: 0.7983 (OUTLIER) cc_final: 0.7536 (p) REVERT: L 108 ARG cc_start: 0.8051 (mmm160) cc_final: 0.7774 (mmm160) REVERT: L 122 GLU cc_start: 0.9153 (OUTLIER) cc_final: 0.8750 (mp0) REVERT: L 130 LYS cc_start: 0.8922 (pttt) cc_final: 0.8654 (ptpp) REVERT: M 2 MET cc_start: 0.5850 (mmm) cc_final: 0.5519 (mmm) REVERT: M 14 ARG cc_start: 0.8882 (ttm110) cc_final: 0.8638 (mtm110) REVERT: M 95 MET cc_start: 0.6463 (tpt) cc_final: 0.5573 (tpt) REVERT: N 45 MET cc_start: 0.8761 (OUTLIER) cc_final: 0.7950 (ppp) REVERT: N 63 TYR cc_start: 0.7551 (t80) cc_final: 0.7309 (t80) REVERT: P 12 ARG cc_start: 0.7545 (mpp80) cc_final: 0.7281 (ptp-170) REVERT: P 36 ARG cc_start: 0.8274 (tpp-160) cc_final: 0.7974 (tpp80) REVERT: P 68 ARG cc_start: 0.9494 (mtp85) cc_final: 0.9018 (mtm180) REVERT: P 86 LYS cc_start: 0.7542 (ttmm) cc_final: 0.7134 (ttpp) REVERT: P 127 ARG cc_start: 0.6973 (OUTLIER) cc_final: 0.6257 (tpp80) REVERT: Q 28 GLN cc_start: 0.8515 (mp10) cc_final: 0.7194 (pm20) REVERT: R 80 MET cc_start: 0.9126 (ptp) cc_final: 0.8923 (ptp) REVERT: R 106 ARG cc_start: 0.6931 (tmt-80) cc_final: 0.6661 (tmt-80) REVERT: S 52 ARG cc_start: 0.5776 (tpp80) cc_final: 0.5035 (tpp80) REVERT: S 88 MET cc_start: 0.5699 (mmp) cc_final: 0.5263 (mmt) REVERT: T 5 GLU cc_start: 0.8989 (pp20) cc_final: 0.8593 (pm20) REVERT: T 25 GLU cc_start: 0.7783 (mp0) cc_final: 0.7137 (mp0) REVERT: T 32 THR cc_start: 0.8811 (m) cc_final: 0.8509 (p) REVERT: T 64 LYS cc_start: 0.8389 (mptt) cc_final: 0.7921 (mptt) REVERT: T 70 LYS cc_start: 0.9350 (tmtt) cc_final: 0.8946 (ttpt) REVERT: T 77 TYR cc_start: 0.7983 (t80) cc_final: 0.7764 (t80) REVERT: U 6 LEU cc_start: 0.7885 (mt) cc_final: 0.7590 (tp) REVERT: U 67 ILE cc_start: 0.8678 (mt) cc_final: 0.8323 (tp) REVERT: V 30 HIS cc_start: 0.8703 (t-90) cc_final: 0.8070 (t-90) REVERT: V 35 LYS cc_start: 0.8737 (tttm) cc_final: 0.8297 (ttmt) REVERT: V 38 LYS cc_start: 0.7269 (ttpp) cc_final: 0.6646 (tppt) REVERT: V 44 HIS cc_start: 0.7099 (OUTLIER) cc_final: 0.6674 (m90) REVERT: V 61 ARG cc_start: 0.8170 (ptm160) cc_final: 0.7490 (ptm160) REVERT: V 62 GLU cc_start: 0.8106 (tp30) cc_final: 0.6763 (tp30) REVERT: W 32 ILE cc_start: 0.8741 (pt) cc_final: 0.8436 (mt) REVERT: W 37 LYS cc_start: 0.8717 (mtpt) cc_final: 0.8050 (mmtt) REVERT: W 56 ARG cc_start: 0.8510 (mtp85) cc_final: 0.8257 (mtp85) REVERT: X 5 LYS cc_start: 0.8392 (ptmt) cc_final: 0.8183 (ptpt) REVERT: X 16 LYS cc_start: 0.6737 (OUTLIER) cc_final: 0.6323 (pptt) REVERT: X 55 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8018 (tm-30) REVERT: X 72 GLU cc_start: 0.8884 (pt0) cc_final: 0.8125 (pm20) REVERT: Y 8 LYS cc_start: 0.9284 (tmtt) cc_final: 0.8741 (tmtt) REVERT: Y 74 HIS cc_start: 0.9258 (m90) cc_final: 0.8931 (m-70) REVERT: Z 36 PHE cc_start: 0.7810 (OUTLIER) cc_final: 0.7157 (m-80) REVERT: Z 54 ARG cc_start: 0.7127 (mtm180) cc_final: 0.6709 (ptm160) REVERT: Z 65 ARG cc_start: 0.7800 (mtp180) cc_final: 0.7523 (mtp180) outliers start: 405 outliers final: 327 residues processed: 1711 average time/residue: 1.3084 time to fit residues: 3839.0057 Evaluate side-chains 1860 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1505 time to evaluate : 6.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 23 LEU Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 37 SER 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 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 177 SER Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 241 LYS Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 9 GLN Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 52 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 88 ARG Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 145 VAL Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 34 ARG Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 94 ARG Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain l residue 143 GLU Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 18 GLN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 8 ILE 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 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 94 PHE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP 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 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 53 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 131 LYS Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 71 PHE Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 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 131 ASN Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 45 HIS Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 16 LYS Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 626 optimal weight: 40.0000 chunk 404 optimal weight: 7.9990 chunk 604 optimal weight: 10.0000 chunk 304 optimal weight: 8.9990 chunk 198 optimal weight: 2.9990 chunk 196 optimal weight: 2.9990 chunk 643 optimal weight: 20.0000 chunk 689 optimal weight: 30.0000 chunk 500 optimal weight: 7.9990 chunk 94 optimal weight: 6.9990 chunk 795 optimal weight: 10.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN k 89 ASN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 ASN u 52 ASN u 65 GLN ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** T 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 9 HIS ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8236 moved from start: 0.4514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.102 161387 Z= 0.318 Angle : 0.684 15.048 241347 Z= 0.348 Chirality : 0.039 0.304 30852 Planarity : 0.005 0.070 13007 Dihedral : 23.515 178.023 80563 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 20.03 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.97 % Favored : 89.85 % Rotamer: Outliers : 7.41 % Allowed : 27.54 % Favored : 65.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.33 (0.10), residues: 5919 helix: -0.36 (0.12), residues: 1876 sheet: -1.75 (0.16), residues: 984 loop : -2.28 (0.11), residues: 3059 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP e 96 HIS 0.010 0.001 HIS d 165 PHE 0.043 0.002 PHE e 98 TYR 0.028 0.002 TYR o 99 ARG 0.013 0.001 ARG j 120 *********************** 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 1904 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1540 time to evaluate : 6.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 23 LEU cc_start: 0.8352 (OUTLIER) cc_final: 0.8103 (tp) REVERT: b 24 HIS cc_start: 0.7909 (t70) cc_final: 0.7436 (t70) REVERT: b 69 ASN cc_start: 0.8574 (t0) cc_final: 0.8225 (t0) REVERT: b 174 ARG cc_start: 0.8243 (OUTLIER) cc_final: 0.7485 (ttp80) REVERT: b 212 TRP cc_start: 0.7998 (p90) cc_final: 0.7779 (p90) REVERT: b 247 TRP cc_start: 0.8565 (m-90) cc_final: 0.8047 (m-10) REVERT: c 9 VAL cc_start: 0.8620 (OUTLIER) cc_final: 0.8392 (m) REVERT: c 28 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7878 (tm-30) REVERT: d 6 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8261 (ptpp) REVERT: d 30 GLN cc_start: 0.8800 (OUTLIER) cc_final: 0.8520 (tt0) REVERT: d 62 GLN cc_start: 0.8360 (tp40) cc_final: 0.7846 (tp40) REVERT: d 145 ASP cc_start: 0.7304 (t0) cc_final: 0.7044 (t0) REVERT: d 152 GLU cc_start: 0.8547 (tp30) cc_final: 0.8325 (tp30) REVERT: d 198 GLU cc_start: 0.8623 (tp30) cc_final: 0.7830 (tm-30) REVERT: e 29 ARG cc_start: 0.8342 (mpp80) cc_final: 0.8103 (mtt180) REVERT: e 51 ASN cc_start: 0.9288 (m110) cc_final: 0.8712 (m110) REVERT: e 82 TYR cc_start: 0.8199 (t80) cc_final: 0.7842 (t80) REVERT: e 88 VAL cc_start: 0.9067 (t) cc_final: 0.8688 (m) REVERT: e 96 TRP cc_start: 0.8362 (m100) cc_final: 0.7875 (m-10) REVERT: e 146 ASP cc_start: 0.8371 (p0) cc_final: 0.7971 (m-30) REVERT: f 80 GLU cc_start: 0.8578 (pm20) cc_final: 0.8356 (pm20) REVERT: f 87 GLN cc_start: 0.7250 (tt0) cc_final: 0.6907 (tp-100) REVERT: f 94 ARG cc_start: 0.7684 (OUTLIER) cc_final: 0.7335 (ttp-110) REVERT: f 129 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7575 (tm-30) REVERT: f 136 ASP cc_start: 0.7954 (t0) cc_final: 0.7492 (t70) REVERT: g 42 LYS cc_start: 0.8465 (pptt) cc_final: 0.8195 (pptt) REVERT: h 1 MET cc_start: 0.7677 (tpt) cc_final: 0.5349 (mmm) REVERT: h 52 MET cc_start: 0.1331 (tpp) cc_final: -0.4902 (pmm) REVERT: i 5 GLN cc_start: 0.2792 (OUTLIER) cc_final: 0.2102 (pt0) REVERT: i 95 ASP cc_start: 0.5629 (OUTLIER) cc_final: 0.5050 (p0) REVERT: i 96 LYS cc_start: 0.3126 (tmtt) cc_final: 0.2516 (tptp) REVERT: i 116 MET cc_start: 0.0395 (mmp) cc_final: 0.0123 (ttm) REVERT: i 125 THR cc_start: 0.5837 (m) cc_final: 0.5537 (p) REVERT: j 44 TYR cc_start: 0.8596 (t80) cc_final: 0.7914 (t80) REVERT: j 109 LEU cc_start: 0.9011 (mt) cc_final: 0.8811 (mt) REVERT: j 136 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8262 (mp10) REVERT: k 7 MET cc_start: 0.8048 (mmm) cc_final: 0.7459 (mpp) REVERT: k 66 LYS cc_start: 0.8766 (mtpt) cc_final: 0.8502 (mtpt) REVERT: k 99 ILE cc_start: 0.9611 (mt) cc_final: 0.9399 (mp) REVERT: k 112 PHE cc_start: 0.8522 (m-80) cc_final: 0.8246 (m-10) REVERT: l 76 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.6802 (mm-30) REVERT: m 13 HIS cc_start: 0.8748 (OUTLIER) cc_final: 0.8539 (m90) REVERT: m 30 SER cc_start: 0.9081 (m) cc_final: 0.8765 (t) REVERT: m 51 ARG cc_start: 0.8229 (ttm170) cc_final: 0.7767 (ttm170) REVERT: m 58 LYS cc_start: 0.8355 (tmtt) cc_final: 0.8132 (pptt) REVERT: m 82 MET cc_start: 0.7600 (mmp) cc_final: 0.7382 (mmp) REVERT: n 24 MET cc_start: 0.7902 (ttp) cc_final: 0.7684 (ttp) REVERT: n 54 LEU cc_start: 0.8789 (tp) cc_final: 0.8358 (tp) REVERT: n 62 ASN cc_start: 0.8937 (m110) cc_final: 0.8598 (m-40) REVERT: n 73 ASN cc_start: 0.8449 (m-40) cc_final: 0.7547 (t0) REVERT: n 96 ARG cc_start: 0.7857 (OUTLIER) cc_final: 0.7031 (ttm170) REVERT: n 107 ASN cc_start: 0.8725 (t0) cc_final: 0.8476 (t0) REVERT: o 9 ARG cc_start: 0.9045 (tmm-80) cc_final: 0.8395 (tmm-80) REVERT: o 34 HIS cc_start: 0.7774 (m-70) cc_final: 0.7424 (m-70) REVERT: o 38 GLN cc_start: 0.8699 (pt0) cc_final: 0.8135 (pm20) REVERT: o 63 LYS cc_start: 0.8589 (tppt) cc_final: 0.8130 (tmtt) REVERT: o 84 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8520 (mm-30) REVERT: o 92 PHE cc_start: 0.8162 (t80) cc_final: 0.7826 (t80) REVERT: o 102 ARG cc_start: 0.9356 (mtm180) cc_final: 0.8958 (ttp-110) REVERT: p 5 LYS cc_start: 0.8814 (mmmt) cc_final: 0.8340 (ptpt) REVERT: p 9 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8263 (pt0) REVERT: p 10 GLU cc_start: 0.8314 (pt0) cc_final: 0.7720 (pt0) REVERT: p 36 LYS cc_start: 0.8687 (mmmt) cc_final: 0.8112 (mtmt) REVERT: p 42 PHE cc_start: 0.8810 (t80) cc_final: 0.8549 (t80) REVERT: p 75 THR cc_start: 0.9577 (m) cc_final: 0.9353 (p) REVERT: p 87 ARG cc_start: 0.7530 (OUTLIER) cc_final: 0.7076 (ttm110) REVERT: p 88 ARG cc_start: 0.7989 (ptm160) cc_final: 0.7682 (ttt90) REVERT: q 10 ARG cc_start: 0.7619 (mmm160) cc_final: 0.7307 (mmm160) REVERT: q 55 GLN cc_start: 0.8421 (mt0) cc_final: 0.8048 (mt0) REVERT: r 31 GLU cc_start: 0.7571 (tm-30) cc_final: 0.7095 (tm-30) REVERT: r 81 LYS cc_start: 0.9263 (mmtm) cc_final: 0.8893 (mptt) REVERT: r 85 LYS cc_start: 0.9044 (mttt) cc_final: 0.8752 (mtpt) REVERT: t 77 ARG cc_start: 0.8983 (mmt90) cc_final: 0.8503 (mmt90) REVERT: t 93 LEU cc_start: 0.4048 (OUTLIER) cc_final: 0.3771 (tt) REVERT: u 25 LYS cc_start: 0.7732 (mmmt) cc_final: 0.7446 (tppt) REVERT: u 35 VAL cc_start: 0.8591 (OUTLIER) cc_final: 0.8370 (p) REVERT: u 65 GLN cc_start: 0.8319 (mm110) cc_final: 0.7884 (mt0) REVERT: u 85 ARG cc_start: 0.8256 (mtm110) cc_final: 0.7955 (ptp90) REVERT: u 98 ASN cc_start: 0.8573 (t0) cc_final: 0.8119 (t0) REVERT: u 100 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7223 (mt-10) REVERT: v 10 LYS cc_start: 0.7491 (OUTLIER) cc_final: 0.7217 (mtmm) REVERT: v 41 GLU cc_start: 0.7964 (tt0) cc_final: 0.7643 (pp20) REVERT: v 59 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7595 (mm-30) REVERT: v 71 LYS cc_start: 0.8796 (mmtt) cc_final: 0.8470 (mmtp) REVERT: w 54 THR cc_start: 0.8991 (m) cc_final: 0.8710 (m) REVERT: x 5 GLN cc_start: 0.8595 (mm110) cc_final: 0.8310 (mm-40) REVERT: x 64 ASP cc_start: 0.8280 (p0) cc_final: 0.8006 (p0) REVERT: y 19 LEU cc_start: 0.9315 (tt) cc_final: 0.9059 (mt) REVERT: y 40 SER cc_start: 0.8765 (m) cc_final: 0.8340 (p) REVERT: y 41 HIS cc_start: 0.8326 (p90) cc_final: 0.7922 (p-80) REVERT: y 54 LYS cc_start: 0.8926 (mtpt) cc_final: 0.8621 (tttt) REVERT: z 5 LYS cc_start: 0.8309 (mmmt) cc_final: 0.7995 (tppt) REVERT: z 23 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8716 (tt) REVERT: B 38 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8939 (mt) REVERT: B 45 ASP cc_start: 0.8621 (m-30) cc_final: 0.8194 (m-30) REVERT: D 18 PHE cc_start: 0.8216 (t80) cc_final: 0.7894 (t80) REVERT: G 10 LYS cc_start: 0.9212 (mtmt) cc_final: 0.8971 (mtmt) REVERT: G 25 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8527 (mmmt) REVERT: G 103 TRP cc_start: 0.8869 (t-100) cc_final: 0.8539 (t-100) REVERT: G 135 MET cc_start: 0.9305 (tmm) cc_final: 0.8930 (ppp) REVERT: G 153 MET cc_start: 0.7212 (tpp) cc_final: 0.6968 (tpp) REVERT: H 15 LYS cc_start: 0.5261 (mmmt) cc_final: 0.5041 (mmmt) REVERT: H 113 LYS cc_start: 0.8951 (tppt) cc_final: 0.8515 (ptpp) REVERT: H 120 THR cc_start: 0.8512 (t) cc_final: 0.8234 (p) REVERT: I 50 TYR cc_start: 0.8001 (t80) cc_final: 0.7694 (t80) REVERT: I 71 PHE cc_start: 0.8710 (OUTLIER) cc_final: 0.8187 (t80) REVERT: I 104 MET cc_start: 0.8073 (ppp) cc_final: 0.7258 (ppp) REVERT: I 181 PHE cc_start: 0.8407 (t80) cc_final: 0.7963 (t80) REVERT: J 54 GLU cc_start: 0.7838 (mp0) cc_final: 0.7570 (mp0) REVERT: J 64 GLU cc_start: 0.8857 (tp30) cc_final: 0.8501 (tm-30) REVERT: J 69 ASN cc_start: 0.8734 (t0) cc_final: 0.7983 (p0) REVERT: J 93 VAL cc_start: 0.8710 (t) cc_final: 0.8503 (m) REVERT: J 96 GLN cc_start: 0.9069 (mm-40) cc_final: 0.8620 (mm-40) REVERT: J 100 GLU cc_start: 0.8167 (tp30) cc_final: 0.7763 (tp30) REVERT: J 134 ASN cc_start: 0.8402 (m-40) cc_final: 0.7781 (t0) REVERT: K 1 MET cc_start: 0.6861 (ttp) cc_final: 0.6242 (ttt) REVERT: K 6 ILE cc_start: 0.8784 (mt) cc_final: 0.8559 (mm) REVERT: K 40 GLU cc_start: 0.6835 (tm-30) cc_final: 0.6504 (tm-30) REVERT: K 90 MET cc_start: 0.8479 (mmm) cc_final: 0.8228 (mmm) REVERT: L 105 GLU cc_start: 0.9410 (OUTLIER) cc_final: 0.9008 (pt0) REVERT: L 122 GLU cc_start: 0.9142 (OUTLIER) cc_final: 0.8727 (mp0) REVERT: L 130 LYS cc_start: 0.8888 (pttt) cc_final: 0.8582 (ptpp) REVERT: M 2 MET cc_start: 0.5819 (mmm) cc_final: 0.5460 (mmm) REVERT: M 95 MET cc_start: 0.6287 (tpt) cc_final: 0.5350 (tpt) REVERT: M 110 MET cc_start: 0.8514 (ptt) cc_final: 0.8251 (ptm) REVERT: N 17 ARG cc_start: 0.6840 (mtm180) cc_final: 0.6159 (mtp180) REVERT: N 45 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.7739 (ppp) REVERT: N 63 TYR cc_start: 0.7496 (t80) cc_final: 0.7275 (t80) REVERT: P 12 ARG cc_start: 0.7542 (mpp80) cc_final: 0.7158 (ptp-170) REVERT: P 36 ARG cc_start: 0.8259 (tpp-160) cc_final: 0.7950 (tpp80) REVERT: P 80 ASN cc_start: 0.8228 (p0) cc_final: 0.7693 (t0) REVERT: P 125 LYS cc_start: 0.5677 (OUTLIER) cc_final: 0.5099 (pptt) REVERT: Q 28 GLN cc_start: 0.8439 (mp10) cc_final: 0.7191 (pm20) REVERT: Q 37 TYR cc_start: 0.8295 (p90) cc_final: 0.8026 (p90) REVERT: R 13 HIS cc_start: 0.9248 (t-90) cc_final: 0.8967 (t-90) REVERT: R 106 ARG cc_start: 0.6950 (tmt-80) cc_final: 0.6721 (tmt-80) REVERT: S 88 MET cc_start: 0.5667 (mmp) cc_final: 0.5363 (mmt) REVERT: T 5 GLU cc_start: 0.8986 (pp20) cc_final: 0.8585 (pm20) REVERT: T 25 GLU cc_start: 0.7855 (mp0) cc_final: 0.7253 (mp0) REVERT: T 32 THR cc_start: 0.8822 (m) cc_final: 0.8546 (p) REVERT: T 41 HIS cc_start: 0.7701 (t70) cc_final: 0.7394 (t-170) REVERT: T 64 LYS cc_start: 0.8357 (mptt) cc_final: 0.7871 (mptt) REVERT: T 70 LYS cc_start: 0.9312 (tmtt) cc_final: 0.8867 (ttmt) REVERT: T 77 TYR cc_start: 0.8067 (t80) cc_final: 0.7627 (t80) REVERT: U 3 THR cc_start: 0.8516 (p) cc_final: 0.8018 (t) REVERT: U 6 LEU cc_start: 0.7852 (mt) cc_final: 0.7598 (tp) REVERT: U 67 ILE cc_start: 0.8690 (mt) cc_final: 0.8357 (tp) REVERT: V 16 MET cc_start: 0.7627 (ptm) cc_final: 0.6753 (ppp) REVERT: V 30 HIS cc_start: 0.8693 (t-90) cc_final: 0.8087 (t-90) REVERT: V 35 LYS cc_start: 0.8746 (tttm) cc_final: 0.8355 (ttmt) REVERT: V 38 LYS cc_start: 0.7237 (ttpp) cc_final: 0.6631 (tppt) REVERT: V 44 HIS cc_start: 0.7060 (OUTLIER) cc_final: 0.6637 (m90) REVERT: V 61 ARG cc_start: 0.8182 (ptm160) cc_final: 0.7486 (ptm160) REVERT: V 62 GLU cc_start: 0.8094 (tp30) cc_final: 0.6741 (tp30) REVERT: W 29 LYS cc_start: 0.9103 (tppt) cc_final: 0.8883 (mptt) REVERT: W 37 LYS cc_start: 0.8878 (mtpt) cc_final: 0.8630 (mmtt) REVERT: W 56 ARG cc_start: 0.8499 (mtp85) cc_final: 0.8241 (mtp85) REVERT: X 5 LYS cc_start: 0.8308 (ptmt) cc_final: 0.8107 (ptpt) REVERT: X 16 LYS cc_start: 0.6709 (OUTLIER) cc_final: 0.6305 (pptt) REVERT: X 35 ARG cc_start: 0.6697 (mtm-85) cc_final: 0.6381 (mtm180) REVERT: X 55 GLN cc_start: 0.8833 (tp-100) cc_final: 0.8290 (tm-30) REVERT: X 72 GLU cc_start: 0.8858 (pt0) cc_final: 0.8127 (pm20) REVERT: Y 8 LYS cc_start: 0.9119 (tttt) cc_final: 0.8795 (tmtt) REVERT: Z 36 PHE cc_start: 0.7801 (OUTLIER) cc_final: 0.7126 (m-80) REVERT: Z 54 ARG cc_start: 0.7123 (mtm180) cc_final: 0.6703 (ptm160) REVERT: Z 65 ARG cc_start: 0.7977 (mtp180) cc_final: 0.7688 (mtp180) outliers start: 364 outliers final: 306 residues processed: 1707 average time/residue: 1.3901 time to fit residues: 4090.0023 Evaluate side-chains 1823 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 1491 time to evaluate : 6.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 23 LEU Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 37 SER 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 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 52 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 88 ARG Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 145 VAL Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 94 ARG Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 47 ILE Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain l residue 143 GLU Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 90 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 18 GLN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 8 ILE 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 79 ILE Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 94 PHE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 42 LEU 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 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 131 LYS Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 71 PHE Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 73 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 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 125 LYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 45 HIS Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 16 LYS Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 920 optimal weight: 20.0000 chunk 969 optimal weight: 10.0000 chunk 884 optimal weight: 10.0000 chunk 943 optimal weight: 30.0000 chunk 567 optimal weight: 7.9990 chunk 410 optimal weight: 5.9990 chunk 740 optimal weight: 10.0000 chunk 289 optimal weight: 10.0000 chunk 852 optimal weight: 8.9990 chunk 891 optimal weight: 20.0000 chunk 939 optimal weight: 8.9990 overall best weight: 8.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 14 HIS ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN f 19 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 89 ASN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN o 98 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 ASN ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 56 HIS ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** T 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 9 HIS ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 8 ASN ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.4746 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.137 161387 Z= 0.443 Angle : 0.788 14.833 241347 Z= 0.397 Chirality : 0.043 0.325 30852 Planarity : 0.006 0.068 13007 Dihedral : 23.615 178.162 80563 Min Nonbonded Distance : 1.969 Molprobity Statistics. All-atom Clashscore : 23.67 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.94 % Favored : 87.89 % Rotamer: Outliers : 7.72 % Allowed : 27.91 % Favored : 64.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.10), residues: 5919 helix: -0.51 (0.12), residues: 1870 sheet: -1.76 (0.16), residues: 943 loop : -2.38 (0.10), residues: 3106 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.003 TRP e 96 HIS 0.013 0.002 HIS v 88 PHE 0.037 0.003 PHE e 98 TYR 0.031 0.003 TYR Q 37 ARG 0.013 0.001 ARG j 120 *********************** 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 1883 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 1504 time to evaluate : 6.399 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.7896 (t70) cc_final: 0.7515 (t70) REVERT: b 69 ASN cc_start: 0.8604 (t0) cc_final: 0.8233 (t0) REVERT: b 174 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7560 (ttp80) REVERT: b 224 MET cc_start: 0.7615 (mtm) cc_final: 0.7369 (mtm) REVERT: b 247 TRP cc_start: 0.8599 (m-90) cc_final: 0.8132 (m-10) REVERT: c 28 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7959 (tm-30) REVERT: c 36 GLN cc_start: 0.8842 (OUTLIER) cc_final: 0.8524 (tt0) REVERT: c 64 GLU cc_start: 0.7684 (pt0) cc_final: 0.7482 (pt0) REVERT: c 173 GLN cc_start: 0.8624 (mm-40) cc_final: 0.8368 (mm-40) REVERT: d 6 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.8312 (ptpp) REVERT: d 30 GLN cc_start: 0.8895 (OUTLIER) cc_final: 0.8589 (tt0) REVERT: d 43 THR cc_start: 0.8836 (OUTLIER) cc_final: 0.8506 (t) REVERT: d 62 GLN cc_start: 0.8336 (tp40) cc_final: 0.7805 (tp40) REVERT: d 92 HIS cc_start: 0.8460 (m90) cc_final: 0.8164 (m-70) REVERT: d 145 ASP cc_start: 0.7123 (t0) cc_final: 0.6858 (t0) REVERT: d 198 GLU cc_start: 0.8588 (tp30) cc_final: 0.7767 (tm-30) REVERT: d 199 MET cc_start: 0.6964 (tmm) cc_final: 0.6465 (tmm) REVERT: e 29 ARG cc_start: 0.8349 (mpp80) cc_final: 0.8145 (mtt180) REVERT: e 37 MET cc_start: 0.8055 (ppp) cc_final: 0.7464 (ppp) REVERT: e 51 ASN cc_start: 0.9307 (m110) cc_final: 0.8733 (m110) REVERT: e 82 TYR cc_start: 0.8254 (t80) cc_final: 0.7890 (t80) REVERT: e 96 TRP cc_start: 0.8405 (m100) cc_final: 0.7904 (m-10) REVERT: e 109 ARG cc_start: 0.8579 (mtp-110) cc_final: 0.7893 (mtp-110) REVERT: e 129 MET cc_start: 0.7538 (pmm) cc_final: 0.6980 (pmm) REVERT: e 146 ASP cc_start: 0.8386 (p0) cc_final: 0.7919 (m-30) REVERT: f 80 GLU cc_start: 0.8658 (pm20) cc_final: 0.8398 (pm20) REVERT: f 87 GLN cc_start: 0.7319 (tt0) cc_final: 0.6987 (tp-100) REVERT: f 129 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7527 (tm-30) REVERT: f 136 ASP cc_start: 0.7963 (t0) cc_final: 0.7506 (t70) REVERT: h 1 MET cc_start: 0.7832 (tpt) cc_final: 0.5348 (mmm) REVERT: h 52 MET cc_start: 0.1411 (tpp) cc_final: -0.4912 (pmm) REVERT: i 5 GLN cc_start: 0.2877 (OUTLIER) cc_final: 0.2226 (pt0) REVERT: i 95 ASP cc_start: 0.5726 (OUTLIER) cc_final: 0.5142 (p0) REVERT: i 96 LYS cc_start: 0.3285 (tmtt) cc_final: 0.2692 (tptp) REVERT: i 116 MET cc_start: 0.1269 (mmp) cc_final: 0.0107 (ptm) REVERT: i 125 THR cc_start: 0.5828 (m) cc_final: 0.5516 (p) REVERT: i 135 MET cc_start: -0.1526 (tpt) cc_final: -0.1727 (tpt) REVERT: j 44 TYR cc_start: 0.8673 (t80) cc_final: 0.7965 (t80) REVERT: j 109 LEU cc_start: 0.9107 (mt) cc_final: 0.8867 (mt) REVERT: j 136 GLN cc_start: 0.8767 (mm-40) cc_final: 0.8303 (mp10) REVERT: k 66 LYS cc_start: 0.8814 (mtpt) cc_final: 0.8559 (mtpt) REVERT: k 99 ILE cc_start: 0.9602 (mt) cc_final: 0.9383 (mp) REVERT: k 112 PHE cc_start: 0.8608 (m-80) cc_final: 0.8330 (m-10) REVERT: l 76 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6821 (mm-30) REVERT: m 13 HIS cc_start: 0.8818 (OUTLIER) cc_final: 0.8523 (m90) REVERT: m 30 SER cc_start: 0.8943 (m) cc_final: 0.8617 (t) REVERT: m 58 LYS cc_start: 0.8437 (tmtt) cc_final: 0.8204 (pptt) REVERT: m 82 MET cc_start: 0.7793 (mmp) cc_final: 0.7504 (mmp) REVERT: n 62 ASN cc_start: 0.8998 (m-40) cc_final: 0.8795 (m-40) REVERT: n 73 ASN cc_start: 0.8532 (m-40) cc_final: 0.7711 (t0) REVERT: n 107 ASN cc_start: 0.8802 (t0) cc_final: 0.8539 (t0) REVERT: o 9 ARG cc_start: 0.9064 (tmm-80) cc_final: 0.8394 (tmm-80) REVERT: o 34 HIS cc_start: 0.7897 (m-70) cc_final: 0.7601 (m-70) REVERT: o 63 LYS cc_start: 0.8615 (tppt) cc_final: 0.8121 (tmtt) REVERT: o 84 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8515 (mm-30) REVERT: o 102 ARG cc_start: 0.9367 (mtm180) cc_final: 0.8985 (ttp-110) REVERT: p 5 LYS cc_start: 0.8878 (mmmt) cc_final: 0.8421 (ptpt) REVERT: p 9 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.8310 (pt0) REVERT: p 10 GLU cc_start: 0.8406 (pt0) cc_final: 0.7752 (pt0) REVERT: p 13 LYS cc_start: 0.7901 (ptpt) cc_final: 0.7609 (ptpt) REVERT: p 36 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8065 (mtmt) REVERT: p 42 PHE cc_start: 0.8861 (t80) cc_final: 0.8530 (t80) REVERT: p 75 THR cc_start: 0.9579 (m) cc_final: 0.9290 (p) REVERT: p 88 ARG cc_start: 0.8065 (ptm160) cc_final: 0.7650 (ttt90) REVERT: q 10 ARG cc_start: 0.7693 (mmm160) cc_final: 0.7374 (mmm160) REVERT: q 51 GLN cc_start: 0.8559 (tm-30) cc_final: 0.7889 (tm-30) REVERT: q 55 GLN cc_start: 0.8457 (mt0) cc_final: 0.7987 (mt0) REVERT: r 31 GLU cc_start: 0.7575 (tm-30) cc_final: 0.7081 (tm-30) REVERT: r 85 LYS cc_start: 0.9071 (mttt) cc_final: 0.8778 (mtpt) REVERT: t 69 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7228 (ttp80) REVERT: t 93 LEU cc_start: 0.3908 (OUTLIER) cc_final: 0.3588 (tt) REVERT: u 25 LYS cc_start: 0.7805 (mmmt) cc_final: 0.7529 (tppt) REVERT: u 35 VAL cc_start: 0.8619 (OUTLIER) cc_final: 0.8356 (p) REVERT: u 65 GLN cc_start: 0.8233 (mm110) cc_final: 0.7884 (mt0) REVERT: u 85 ARG cc_start: 0.8193 (mtm110) cc_final: 0.7824 (ptp90) REVERT: u 98 ASN cc_start: 0.8664 (t0) cc_final: 0.8093 (t0) REVERT: u 100 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7311 (mt-10) REVERT: v 10 LYS cc_start: 0.7609 (OUTLIER) cc_final: 0.7292 (mtmm) REVERT: v 41 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7714 (pp20) REVERT: v 71 LYS cc_start: 0.8809 (mmtt) cc_final: 0.8484 (mmtp) REVERT: w 25 GLU cc_start: 0.6806 (mt-10) cc_final: 0.6502 (mt-10) REVERT: w 78 ILE cc_start: 0.8348 (mm) cc_final: 0.7999 (mm) REVERT: x 64 ASP cc_start: 0.8344 (p0) cc_final: 0.8066 (p0) REVERT: x 77 TYR cc_start: 0.8625 (p90) cc_final: 0.8404 (p90) REVERT: y 19 LEU cc_start: 0.9388 (tt) cc_final: 0.9079 (mt) REVERT: y 29 ARG cc_start: 0.8765 (ttp-110) cc_final: 0.8453 (mtm-85) REVERT: y 40 SER cc_start: 0.8775 (m) cc_final: 0.8419 (p) REVERT: y 41 HIS cc_start: 0.8332 (p90) cc_final: 0.7905 (p-80) REVERT: z 5 LYS cc_start: 0.8278 (mmmt) cc_final: 0.7940 (tppt) REVERT: z 23 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8907 (tt) REVERT: B 38 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8937 (mt) REVERT: B 45 ASP cc_start: 0.8612 (m-30) cc_final: 0.8233 (m-30) REVERT: C 46 VAL cc_start: 0.7504 (OUTLIER) cc_final: 0.7226 (p) REVERT: D 33 ARG cc_start: 0.8437 (ttp80) cc_final: 0.8080 (ttp80) REVERT: G 103 TRP cc_start: 0.8929 (t-100) cc_final: 0.8602 (t-100) REVERT: G 153 MET cc_start: 0.7295 (tpp) cc_final: 0.7067 (tpp) REVERT: H 113 LYS cc_start: 0.8953 (tppt) cc_final: 0.8507 (ptpp) REVERT: H 120 THR cc_start: 0.8529 (t) cc_final: 0.8246 (p) REVERT: I 50 TYR cc_start: 0.8035 (t80) cc_final: 0.7773 (t80) REVERT: I 71 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8145 (t80) REVERT: I 104 MET cc_start: 0.8122 (ppp) cc_final: 0.7375 (ppp) REVERT: I 181 PHE cc_start: 0.8399 (t80) cc_final: 0.7991 (t80) REVERT: J 54 GLU cc_start: 0.7967 (mp0) cc_final: 0.7698 (mp0) REVERT: J 93 VAL cc_start: 0.8646 (t) cc_final: 0.8413 (m) REVERT: J 96 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8683 (mm-40) REVERT: J 100 GLU cc_start: 0.8197 (tp30) cc_final: 0.7874 (tp30) REVERT: K 1 MET cc_start: 0.6812 (ttp) cc_final: 0.6239 (ttt) REVERT: K 6 ILE cc_start: 0.8789 (mt) cc_final: 0.8532 (mm) REVERT: K 40 GLU cc_start: 0.6856 (tm-30) cc_final: 0.6518 (tm-30) REVERT: K 90 MET cc_start: 0.8488 (mmm) cc_final: 0.8223 (mmm) REVERT: L 9 ARG cc_start: 0.6425 (mtm180) cc_final: 0.5616 (mtm180) REVERT: L 19 SER cc_start: 0.8018 (OUTLIER) cc_final: 0.7636 (p) REVERT: L 105 GLU cc_start: 0.9398 (OUTLIER) cc_final: 0.8957 (pt0) REVERT: L 122 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8792 (mp0) REVERT: L 130 LYS cc_start: 0.8902 (pttt) cc_final: 0.8680 (ptpp) REVERT: M 2 MET cc_start: 0.5868 (mmm) cc_final: 0.5599 (mmm) REVERT: M 95 MET cc_start: 0.6373 (tpt) cc_final: 0.5445 (tpt) REVERT: N 17 ARG cc_start: 0.6771 (mtm180) cc_final: 0.6282 (mmm160) REVERT: N 45 MET cc_start: 0.8636 (OUTLIER) cc_final: 0.7885 (ppp) REVERT: N 63 TYR cc_start: 0.7411 (t80) cc_final: 0.7190 (t80) REVERT: P 12 ARG cc_start: 0.7658 (mpp80) cc_final: 0.7352 (ptp-170) REVERT: P 36 ARG cc_start: 0.8323 (tpp-160) cc_final: 0.8016 (tpp80) REVERT: P 80 ASN cc_start: 0.8105 (p0) cc_final: 0.7750 (t0) REVERT: P 86 LYS cc_start: 0.7544 (ttmm) cc_final: 0.6953 (ttpt) REVERT: P 127 ARG cc_start: 0.6898 (OUTLIER) cc_final: 0.6283 (tpp80) REVERT: Q 28 GLN cc_start: 0.8495 (mp10) cc_final: 0.7251 (pm20) REVERT: Q 120 ARG cc_start: 0.7587 (ttt90) cc_final: 0.7292 (ttp80) REVERT: R 13 HIS cc_start: 0.9267 (t-90) cc_final: 0.9060 (t-90) REVERT: R 51 GLN cc_start: 0.8728 (pt0) cc_final: 0.8478 (pp30) REVERT: R 80 MET cc_start: 0.9090 (ptp) cc_final: 0.8885 (ptt) REVERT: R 106 ARG cc_start: 0.7271 (tmt-80) cc_final: 0.7003 (tmt-80) REVERT: S 64 ARG cc_start: 0.7012 (ttp-110) cc_final: 0.6773 (ttp80) REVERT: S 88 MET cc_start: 0.5464 (mmp) cc_final: 0.5179 (mmt) REVERT: T 5 GLU cc_start: 0.9007 (pp20) cc_final: 0.8599 (pm20) REVERT: T 32 THR cc_start: 0.8696 (m) cc_final: 0.8446 (p) REVERT: T 41 HIS cc_start: 0.7785 (t70) cc_final: 0.7418 (t-170) REVERT: T 64 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.7824 (mptt) REVERT: U 3 THR cc_start: 0.8610 (p) cc_final: 0.8141 (t) REVERT: U 6 LEU cc_start: 0.7931 (mt) cc_final: 0.7649 (tp) REVERT: U 67 ILE cc_start: 0.8708 (mt) cc_final: 0.8373 (tp) REVERT: V 16 MET cc_start: 0.7774 (ptm) cc_final: 0.7055 (ppp) REVERT: V 30 HIS cc_start: 0.8703 (t-90) cc_final: 0.8047 (t-90) REVERT: V 35 LYS cc_start: 0.8756 (tttm) cc_final: 0.8333 (ttmt) REVERT: V 38 LYS cc_start: 0.7317 (ttpp) cc_final: 0.6678 (tppt) REVERT: V 44 HIS cc_start: 0.7089 (OUTLIER) cc_final: 0.6656 (m90) REVERT: V 61 ARG cc_start: 0.8175 (ptm160) cc_final: 0.7517 (ptm160) REVERT: V 62 GLU cc_start: 0.7984 (tp30) cc_final: 0.6744 (tp30) REVERT: W 37 LYS cc_start: 0.8710 (mtpt) cc_final: 0.8109 (mmtt) REVERT: W 56 ARG cc_start: 0.8505 (mtp85) cc_final: 0.8242 (mtp85) REVERT: X 5 LYS cc_start: 0.8318 (ptmt) cc_final: 0.7988 (ptpt) REVERT: X 16 LYS cc_start: 0.6785 (OUTLIER) cc_final: 0.6356 (pptt) REVERT: X 55 GLN cc_start: 0.8846 (tp-100) cc_final: 0.8339 (tm-30) REVERT: X 72 GLU cc_start: 0.8880 (pt0) cc_final: 0.8151 (pm20) REVERT: Y 8 LYS cc_start: 0.9076 (tttt) cc_final: 0.8824 (tmtt) REVERT: Y 51 ASN cc_start: 0.9512 (m-40) cc_final: 0.8841 (m-40) REVERT: Z 36 PHE cc_start: 0.7839 (OUTLIER) cc_final: 0.7183 (m-80) REVERT: Z 54 ARG cc_start: 0.7145 (mtm180) cc_final: 0.6717 (ptm160) REVERT: Z 65 ARG cc_start: 0.7793 (mtp180) cc_final: 0.7521 (mtp180) outliers start: 379 outliers final: 315 residues processed: 1687 average time/residue: 1.3116 time to fit residues: 3790.8162 Evaluate side-chains 1821 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 1478 time to evaluate : 6.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 23 LEU Chi-restraints excluded: chain b residue 35 LYS 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 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 52 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 84 THR Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 145 VAL Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 94 ARG Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 45 GLU Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 90 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 8 ILE 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 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain r residue 102 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain t residue 69 ARG Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 94 PHE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 71 PHE Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 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 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 151 MET Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 94 SER Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 45 HIS Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 64 LYS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 16 LYS Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 170 ILE Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 619 optimal weight: 20.0000 chunk 997 optimal weight: 7.9990 chunk 608 optimal weight: 10.0000 chunk 473 optimal weight: 0.0470 chunk 693 optimal weight: 50.0000 chunk 1046 optimal weight: 20.0000 chunk 962 optimal weight: 10.0000 chunk 832 optimal weight: 7.9990 chunk 86 optimal weight: 20.0000 chunk 643 optimal weight: 20.0000 chunk 510 optimal weight: 10.0000 overall best weight: 7.2090 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 14 HIS ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN n 18 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 ASN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN T 39 GLN ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.4862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.103 161387 Z= 0.382 Angle : 0.739 16.764 241347 Z= 0.374 Chirality : 0.041 0.311 30852 Planarity : 0.005 0.068 13007 Dihedral : 23.647 179.550 80563 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 22.12 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.56 % Favored : 89.27 % Rotamer: Outliers : 7.23 % Allowed : 28.89 % Favored : 63.88 % 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: -2.39 (0.10), residues: 5919 helix: -0.47 (0.12), residues: 1874 sheet: -1.73 (0.16), residues: 940 loop : -2.30 (0.11), residues: 3105 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.003 TRP H 166 HIS 0.017 0.002 HIS Y 74 PHE 0.041 0.002 PHE e 98 TYR 0.028 0.002 TYR d 35 ARG 0.015 0.001 ARG j 120 ********************** 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 1874 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1519 time to evaluate : 6.290 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 24 HIS cc_start: 0.7882 (t70) cc_final: 0.7502 (t70) REVERT: b 69 ASN cc_start: 0.8589 (t0) cc_final: 0.8221 (t0) REVERT: b 86 ARG cc_start: 0.8769 (tpp-160) cc_final: 0.8438 (tpp-160) REVERT: b 174 ARG cc_start: 0.8294 (OUTLIER) cc_final: 0.7524 (ttp80) REVERT: b 224 MET cc_start: 0.7537 (mtm) cc_final: 0.7319 (mtm) REVERT: b 247 TRP cc_start: 0.8553 (m-90) cc_final: 0.8042 (m-10) REVERT: c 28 GLU cc_start: 0.8215 (tm-30) cc_final: 0.7933 (tm-30) REVERT: c 36 GLN cc_start: 0.8915 (OUTLIER) cc_final: 0.8557 (tt0) REVERT: d 9 GLN cc_start: 0.7413 (OUTLIER) cc_final: 0.6530 (pt0) REVERT: d 30 GLN cc_start: 0.8818 (OUTLIER) cc_final: 0.8531 (tt0) REVERT: d 43 THR cc_start: 0.8817 (OUTLIER) cc_final: 0.8485 (t) REVERT: d 62 GLN cc_start: 0.8391 (tp40) cc_final: 0.7877 (tp40) REVERT: d 92 HIS cc_start: 0.8463 (m90) cc_final: 0.8130 (m-70) REVERT: d 145 ASP cc_start: 0.7179 (t0) cc_final: 0.6912 (t0) REVERT: d 152 GLU cc_start: 0.8649 (tp30) cc_final: 0.8401 (tp30) REVERT: d 198 GLU cc_start: 0.8552 (tp30) cc_final: 0.7717 (tm-30) REVERT: d 199 MET cc_start: 0.6817 (tmm) cc_final: 0.6409 (tmm) REVERT: e 25 MET cc_start: 0.8285 (mpp) cc_final: 0.7776 (ptp) REVERT: e 29 ARG cc_start: 0.8407 (mpp80) cc_final: 0.8147 (mtt180) REVERT: e 37 MET cc_start: 0.8310 (ppp) cc_final: 0.7916 (ppp) REVERT: e 51 ASN cc_start: 0.9307 (m110) cc_final: 0.8771 (m110) REVERT: e 82 TYR cc_start: 0.8242 (t80) cc_final: 0.7875 (t80) REVERT: e 96 TRP cc_start: 0.8346 (m100) cc_final: 0.7754 (m-10) REVERT: e 100 GLU cc_start: 0.8698 (tp30) cc_final: 0.8420 (tp30) REVERT: e 109 ARG cc_start: 0.8546 (mtp-110) cc_final: 0.7853 (mtp-110) REVERT: e 129 MET cc_start: 0.7591 (pmm) cc_final: 0.7035 (pmm) REVERT: e 146 ASP cc_start: 0.8397 (p0) cc_final: 0.7947 (m-30) REVERT: f 87 GLN cc_start: 0.7324 (tt0) cc_final: 0.6991 (tp-100) REVERT: f 94 ARG cc_start: 0.7489 (OUTLIER) cc_final: 0.7181 (mtp-110) REVERT: f 129 GLU cc_start: 0.8065 (tm-30) cc_final: 0.7537 (tm-30) REVERT: f 136 ASP cc_start: 0.7910 (t0) cc_final: 0.7476 (t70) REVERT: g 28 ASN cc_start: 0.8661 (m-40) cc_final: 0.8433 (t0) REVERT: h 1 MET cc_start: 0.7560 (tpt) cc_final: 0.5029 (mmm) REVERT: h 52 MET cc_start: 0.1209 (tpp) cc_final: -0.5001 (pmm) REVERT: i 5 GLN cc_start: 0.2847 (OUTLIER) cc_final: 0.2189 (pt0) REVERT: i 95 ASP cc_start: 0.5680 (OUTLIER) cc_final: 0.5056 (p0) REVERT: i 116 MET cc_start: 0.2154 (mmp) cc_final: -0.0066 (ptm) REVERT: i 125 THR cc_start: 0.5809 (m) cc_final: 0.5502 (p) REVERT: j 44 TYR cc_start: 0.8623 (t80) cc_final: 0.7936 (t80) REVERT: j 109 LEU cc_start: 0.9082 (mt) cc_final: 0.8851 (mt) REVERT: k 7 MET cc_start: 0.8080 (mmm) cc_final: 0.7806 (tpp) REVERT: k 66 LYS cc_start: 0.8787 (mtpt) cc_final: 0.8535 (mtpt) REVERT: k 99 ILE cc_start: 0.9607 (mt) cc_final: 0.9398 (mp) REVERT: k 112 PHE cc_start: 0.8584 (m-80) cc_final: 0.8290 (m-10) REVERT: l 76 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6808 (mm-30) REVERT: m 13 HIS cc_start: 0.8807 (OUTLIER) cc_final: 0.8522 (m90) REVERT: m 30 SER cc_start: 0.9087 (m) cc_final: 0.8778 (t) REVERT: m 82 MET cc_start: 0.7705 (mmp) cc_final: 0.7499 (mmp) REVERT: n 24 MET cc_start: 0.7920 (ttp) cc_final: 0.7640 (ttp) REVERT: n 62 ASN cc_start: 0.8964 (m-40) cc_final: 0.8758 (m-40) REVERT: n 73 ASN cc_start: 0.8509 (m-40) cc_final: 0.7718 (t0) REVERT: n 107 ASN cc_start: 0.8787 (t0) cc_final: 0.8539 (t0) REVERT: o 9 ARG cc_start: 0.9014 (tmm-80) cc_final: 0.8353 (tmm-80) REVERT: o 34 HIS cc_start: 0.7895 (m-70) cc_final: 0.7559 (m-70) REVERT: o 63 LYS cc_start: 0.8591 (tppt) cc_final: 0.8097 (tmtt) REVERT: o 84 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8782 (mm-30) REVERT: p 5 LYS cc_start: 0.8842 (mmmt) cc_final: 0.8366 (ptpt) REVERT: p 9 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.8321 (pt0) REVERT: p 10 GLU cc_start: 0.8463 (pt0) cc_final: 0.7846 (pt0) REVERT: p 36 LYS cc_start: 0.8683 (mmmt) cc_final: 0.8077 (mtmt) REVERT: p 42 PHE cc_start: 0.8826 (t80) cc_final: 0.8530 (t80) REVERT: p 75 THR cc_start: 0.9603 (m) cc_final: 0.9380 (p) REVERT: p 88 ARG cc_start: 0.8060 (ptm160) cc_final: 0.7771 (ttt90) REVERT: p 111 GLU cc_start: 0.7727 (OUTLIER) cc_final: 0.7143 (mm-30) REVERT: p 113 LEU cc_start: 0.8396 (pp) cc_final: 0.7862 (tt) REVERT: q 10 ARG cc_start: 0.7664 (mmm160) cc_final: 0.7340 (mmm160) REVERT: q 55 GLN cc_start: 0.8440 (mt0) cc_final: 0.8067 (mt0) REVERT: r 13 ARG cc_start: 0.8255 (ttp80) cc_final: 0.7772 (ttp80) REVERT: r 31 GLU cc_start: 0.7567 (tm-30) cc_final: 0.7054 (tm-30) REVERT: r 85 LYS cc_start: 0.8977 (mttt) cc_final: 0.8713 (mttt) REVERT: t 69 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.7228 (ttp80) REVERT: t 77 ARG cc_start: 0.9047 (mmt90) cc_final: 0.8661 (mmt90) REVERT: t 93 LEU cc_start: 0.3789 (OUTLIER) cc_final: 0.3509 (tt) REVERT: u 35 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8199 (p) REVERT: u 65 GLN cc_start: 0.8212 (mm110) cc_final: 0.7904 (mt0) REVERT: u 85 ARG cc_start: 0.8204 (mtm110) cc_final: 0.7835 (ptp90) REVERT: u 98 ASN cc_start: 0.8589 (t0) cc_final: 0.8112 (t0) REVERT: u 100 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7242 (mt-10) REVERT: v 10 LYS cc_start: 0.7536 (OUTLIER) cc_final: 0.7225 (mtmm) REVERT: v 41 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7703 (pp20) REVERT: v 53 LYS cc_start: 0.8007 (mttt) cc_final: 0.7760 (mttt) REVERT: v 59 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7681 (mm-30) REVERT: v 62 THR cc_start: 0.8416 (p) cc_final: 0.8202 (p) REVERT: v 71 LYS cc_start: 0.8875 (mmtt) cc_final: 0.8581 (mmtp) REVERT: v 87 GLN cc_start: 0.8381 (mt0) cc_final: 0.8019 (mm-40) REVERT: w 78 ILE cc_start: 0.8216 (mm) cc_final: 0.7843 (mm) REVERT: x 5 GLN cc_start: 0.8665 (mm110) cc_final: 0.8344 (mm110) REVERT: x 64 ASP cc_start: 0.8288 (p0) cc_final: 0.8012 (p0) REVERT: y 19 LEU cc_start: 0.9380 (tt) cc_final: 0.9068 (mt) REVERT: y 29 ARG cc_start: 0.8766 (ttp-110) cc_final: 0.8494 (mtm-85) REVERT: y 30 MET cc_start: 0.8471 (mmm) cc_final: 0.8126 (mmm) REVERT: y 40 SER cc_start: 0.8728 (m) cc_final: 0.8302 (p) REVERT: y 41 HIS cc_start: 0.8254 (p90) cc_final: 0.7871 (p90) REVERT: z 5 LYS cc_start: 0.8321 (mmmt) cc_final: 0.8022 (tppt) REVERT: z 23 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8815 (tt) REVERT: z 55 LYS cc_start: 0.9145 (tppt) cc_final: 0.8741 (tptp) REVERT: B 38 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8943 (mt) REVERT: B 45 ASP cc_start: 0.8588 (m-30) cc_final: 0.8195 (m-30) REVERT: C 46 VAL cc_start: 0.7571 (OUTLIER) cc_final: 0.7339 (p) REVERT: D 18 PHE cc_start: 0.7570 (t80) cc_final: 0.7344 (t80) REVERT: D 33 ARG cc_start: 0.8421 (ttp80) cc_final: 0.8036 (ttp80) REVERT: G 10 LYS cc_start: 0.9203 (mtmt) cc_final: 0.8976 (mtmm) REVERT: G 103 TRP cc_start: 0.8915 (t-100) cc_final: 0.8563 (t-100) REVERT: G 135 MET cc_start: 0.9277 (tmm) cc_final: 0.8942 (ppp) REVERT: G 153 MET cc_start: 0.7308 (tpp) cc_final: 0.7077 (tpp) REVERT: H 113 LYS cc_start: 0.8939 (tppt) cc_final: 0.8500 (ptpp) REVERT: I 50 TYR cc_start: 0.7989 (t80) cc_final: 0.7728 (t80) REVERT: I 58 GLN cc_start: 0.7885 (mm-40) cc_final: 0.7545 (mm-40) REVERT: I 62 ARG cc_start: 0.9029 (tpp80) cc_final: 0.7446 (ppt170) REVERT: I 104 MET cc_start: 0.8195 (ppp) cc_final: 0.7429 (ppp) REVERT: I 181 PHE cc_start: 0.8454 (t80) cc_final: 0.8006 (t80) REVERT: J 54 GLU cc_start: 0.7958 (mp0) cc_final: 0.7689 (mp0) REVERT: J 93 VAL cc_start: 0.8641 (t) cc_final: 0.8435 (m) REVERT: J 96 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8681 (mm-40) REVERT: J 100 GLU cc_start: 0.8193 (tp30) cc_final: 0.7898 (tp30) REVERT: K 1 MET cc_start: 0.6787 (ttp) cc_final: 0.6262 (ttt) REVERT: K 6 ILE cc_start: 0.8726 (mt) cc_final: 0.8512 (mm) REVERT: K 17 GLN cc_start: 0.9017 (mt0) cc_final: 0.8525 (pt0) REVERT: K 40 GLU cc_start: 0.6882 (tm-30) cc_final: 0.6530 (tm-30) REVERT: K 86 ARG cc_start: 0.8059 (ttm-80) cc_final: 0.7139 (ttm-80) REVERT: K 90 MET cc_start: 0.8480 (mmm) cc_final: 0.8217 (mmm) REVERT: L 9 ARG cc_start: 0.6161 (mtm180) cc_final: 0.5051 (mtm180) REVERT: L 19 SER cc_start: 0.8046 (OUTLIER) cc_final: 0.7594 (p) REVERT: L 105 GLU cc_start: 0.9383 (OUTLIER) cc_final: 0.8952 (pt0) REVERT: L 122 GLU cc_start: 0.9132 (OUTLIER) cc_final: 0.8752 (mp0) REVERT: M 2 MET cc_start: 0.6094 (mmm) cc_final: 0.5807 (mmm) REVERT: M 95 MET cc_start: 0.6313 (tpt) cc_final: 0.5502 (tpt) REVERT: M 110 MET cc_start: 0.8747 (ptt) cc_final: 0.8272 (ptm) REVERT: N 17 ARG cc_start: 0.6772 (mtm180) cc_final: 0.6260 (mmm160) REVERT: N 45 MET cc_start: 0.8569 (OUTLIER) cc_final: 0.7867 (ppp) REVERT: N 63 TYR cc_start: 0.7328 (t80) cc_final: 0.7126 (t80) REVERT: P 12 ARG cc_start: 0.7686 (mpp80) cc_final: 0.7410 (ptp-170) REVERT: P 36 ARG cc_start: 0.8298 (tpp-160) cc_final: 0.7995 (tpp80) REVERT: P 63 GLN cc_start: 0.8734 (mt0) cc_final: 0.8310 (pt0) REVERT: P 80 ASN cc_start: 0.7994 (p0) cc_final: 0.7653 (t0) REVERT: P 86 LYS cc_start: 0.7499 (ttmm) cc_final: 0.6925 (ttpt) REVERT: P 127 ARG cc_start: 0.6618 (OUTLIER) cc_final: 0.6055 (tpp80) REVERT: Q 28 GLN cc_start: 0.8462 (mp10) cc_final: 0.7227 (pm20) REVERT: Q 37 TYR cc_start: 0.8280 (p90) cc_final: 0.8032 (p90) REVERT: Q 120 ARG cc_start: 0.7624 (ttt90) cc_final: 0.7361 (ttp80) REVERT: R 51 GLN cc_start: 0.8728 (OUTLIER) cc_final: 0.8481 (pp30) REVERT: R 106 ARG cc_start: 0.7170 (tmt-80) cc_final: 0.6930 (tmt-80) REVERT: S 64 ARG cc_start: 0.6965 (ttp-110) cc_final: 0.6762 (ttp80) REVERT: T 5 GLU cc_start: 0.9005 (pp20) cc_final: 0.8595 (pm20) REVERT: T 32 THR cc_start: 0.8786 (m) cc_final: 0.8506 (p) REVERT: T 41 HIS cc_start: 0.7748 (t70) cc_final: 0.7401 (t-170) REVERT: T 64 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7820 (mptt) REVERT: T 77 TYR cc_start: 0.8402 (t80) cc_final: 0.7993 (t80) REVERT: U 3 THR cc_start: 0.8529 (p) cc_final: 0.8038 (t) REVERT: U 6 LEU cc_start: 0.7938 (mt) cc_final: 0.7679 (tp) REVERT: U 51 ARG cc_start: 0.8722 (tpt90) cc_final: 0.8327 (tpt90) REVERT: U 67 ILE cc_start: 0.8735 (mt) cc_final: 0.8409 (tp) REVERT: V 16 MET cc_start: 0.7736 (ptm) cc_final: 0.6852 (ppp) REVERT: V 30 HIS cc_start: 0.8700 (t-90) cc_final: 0.8120 (t-90) REVERT: V 38 LYS cc_start: 0.7313 (ttpp) cc_final: 0.6773 (tptt) REVERT: V 44 HIS cc_start: 0.7062 (OUTLIER) cc_final: 0.6624 (m90) REVERT: V 61 ARG cc_start: 0.8135 (ptm160) cc_final: 0.7444 (ptm160) REVERT: V 62 GLU cc_start: 0.8082 (tp30) cc_final: 0.6805 (tp30) REVERT: W 37 LYS cc_start: 0.8649 (mtpt) cc_final: 0.8440 (mmtt) REVERT: W 56 ARG cc_start: 0.8504 (mtp85) cc_final: 0.8246 (mtp85) REVERT: X 5 LYS cc_start: 0.8282 (ptmt) cc_final: 0.7975 (ptpt) REVERT: X 16 LYS cc_start: 0.6790 (OUTLIER) cc_final: 0.6343 (pptt) REVERT: X 55 GLN cc_start: 0.8829 (tp-100) cc_final: 0.8308 (tm-30) REVERT: X 72 GLU cc_start: 0.8818 (pt0) cc_final: 0.8116 (pm20) REVERT: Y 51 ASN cc_start: 0.9549 (m-40) cc_final: 0.8911 (m-40) REVERT: Z 36 PHE cc_start: 0.7821 (OUTLIER) cc_final: 0.7154 (m-80) REVERT: Z 46 ARG cc_start: 0.7699 (ttt180) cc_final: 0.7478 (ttt180) REVERT: Z 54 ARG cc_start: 0.7141 (mtm180) cc_final: 0.6712 (ptm160) REVERT: Z 65 ARG cc_start: 0.7775 (mtp180) cc_final: 0.7502 (mtp180) outliers start: 355 outliers final: 305 residues processed: 1691 average time/residue: 1.3211 time to fit residues: 3828.0774 Evaluate side-chains 1819 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1484 time to evaluate : 6.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 23 LEU Chi-restraints excluded: chain b residue 35 LYS 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 109 LEU Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 174 ARG Chi-restraints excluded: chain b residue 176 ARG Chi-restraints excluded: chain b residue 177 SER Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 258 SER Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 21 SER Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 73 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 95 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 9 GLN Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 52 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 88 ARG Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 31 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 145 VAL Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain f residue 1 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 66 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 94 ARG Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 74 TYR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 92 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 13 HIS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 90 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 18 GLN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 80 GLU Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 87 ARG Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 8 ILE 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 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain r residue 102 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 82 MET Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 69 ARG Chi-restraints excluded: chain t residue 76 ARG Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 94 PHE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 82 HIS 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 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 45 MET Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 45 HIS Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 64 LYS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 16 LYS Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 41 SER Chi-restraints excluded: chain a residue 212 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1050 random chunks: chunk 661 optimal weight: 10.0000 chunk 887 optimal weight: 10.0000 chunk 255 optimal weight: 5.9990 chunk 768 optimal weight: 30.0000 chunk 122 optimal weight: 7.9990 chunk 231 optimal weight: 0.8980 chunk 834 optimal weight: 10.0000 chunk 349 optimal weight: 0.9980 chunk 856 optimal weight: 10.0000 chunk 105 optimal weight: 6.9990 chunk 153 optimal weight: 0.0870 overall best weight: 2.9962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN d 24 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 62 ASN o 29 HIS ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 ASN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN M 17 GLN ** M 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.135713 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.097215 restraints weight = 366487.241| |-----------------------------------------------------------------------------| r_work (start): 0.3449 rms_B_bonded: 1.65 r_work: 0.3340 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.3239 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.3239 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3224 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3224 r_free = 0.3224 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3223 r_free = 0.3223 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3223 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8351 moved from start: 0.4859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 161387 Z= 0.198 Angle : 0.633 16.236 241347 Z= 0.323 Chirality : 0.036 0.298 30852 Planarity : 0.005 0.058 13007 Dihedral : 23.566 179.800 80563 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 18.30 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.36 % Favored : 90.51 % Rotamer: Outliers : 5.13 % Allowed : 31.09 % Favored : 63.78 % 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: -2.16 (0.11), residues: 5919 helix: -0.25 (0.12), residues: 1872 sheet: -1.55 (0.16), residues: 949 loop : -2.18 (0.11), residues: 3098 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.071 0.003 TRP H 166 HIS 0.020 0.001 HIS Y 74 PHE 0.041 0.002 PHE e 98 TYR 0.029 0.002 TYR Q 37 ARG 0.015 0.001 ARG j 120 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55686.18 seconds wall clock time: 965 minutes 55.86 seconds (57955.86 seconds total)