Starting phenix.real_space_refine on Fri Mar 1 10:40:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd4_21623/03_2024/6wd4_21623_updated.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.113 sd= 0.860 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4805 5.49 5 S 167 5.16 5 C 77292 2.51 5 N 28450 2.21 5 O 42369 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 34": "OE1" <-> "OE2" Residue "b TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 99": "OE1" <-> "OE2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 179": "OE1" <-> "OE2" Residue "b GLU 193": "OE1" <-> "OE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 88": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d GLU 155": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 171": "OD1" <-> "OD2" Residue "d ASP 191": "OD1" <-> "OD2" Residue "d GLU 198": "OE1" <-> "OE2" Residue "e ASP 9": "OD1" <-> "OD2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e GLU 41": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ASP 50": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e GLU 93": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ASP 112": "OD1" <-> "OD2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "e ASP 141": "OD1" <-> "OD2" Residue "e ASP 152": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 15": "OD1" <-> "OD2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f ASP 55": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ASP 165": "OD1" <-> "OD2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 137": "OE1" <-> "OE2" Residue "h ASP 29": "OD1" <-> "OD2" Residue "h GLU 40": "OE1" <-> "OE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "i TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 63": "OD1" <-> "OD2" Residue "i GLU 122": "OE1" <-> "OE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 121": "OE1" <-> "OE2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m GLU 75": "OE1" <-> "OE2" Residue "m TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ASP 72": "OD1" <-> "OD2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ASP 117": "OD1" <-> "OD2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o GLU 20": "OE1" <-> "OE2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ASP 89": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "o PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 15": "OD1" <-> "OD2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ASP 48": "OD1" <-> "OD2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "q PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 110": "OE1" <-> "OE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 80": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 55": "OE1" <-> "OE2" Residue "v ASP 76": "OD1" <-> "OD2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 75": "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 ASP 45": "OD1" <-> "OD2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G ASP 7": "OD1" <-> "OD2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G ASP 152": "OD1" <-> "OD2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ASP 111": "OD1" <-> "OD2" Residue "H ASP 117": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 165": "OE1" <-> "OE2" Residue "H TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "I GLU 14": "OE1" <-> "OE2" Residue "I TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "J ASP 40": "OD1" <-> "OD2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ASP 141": "OD1" <-> "OD2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "K GLU 5": "OE1" <-> "OE2" Residue "K GLU 23": "OE1" <-> "OE2" Residue "K TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K ASP 72": "OD1" <-> "OD2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L ASP 112": "OD1" <-> "OD2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O GLU 24": "OE1" <-> "OE2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O ASP 60": "OD1" <-> "OD2" Residue "O ASP 63": "OD1" <-> "OD2" Residue "O GLU 66": "OE1" <-> "OE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O GLU 81": "OE1" <-> "OE2" Residue "O ASP 97": "OD1" <-> "OD2" Residue "P PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 93": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q GLU 69": "OE1" <-> "OE2" Residue "Q GLU 75": "OE1" <-> "OE2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "R GLU 71": "OE1" <-> "OE2" Residue "S ASP 32": "OD1" <-> "OD2" Residue "T GLU 5": "OE1" <-> "OE2" Residue "T GLU 13": "OE1" <-> "OE2" Residue "T PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 53": "OD1" <-> "OD2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 62": "OE1" <-> "OE2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W ASP 21": "OD1" <-> "OD2" Residue "X PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 42": "OD1" <-> "OD2" 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 GLU 13": "OE1" <-> "OE2" Residue "a ASP 56": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 166": "OD1" <-> "OD2" Residue "a ASP 183": "OD1" <-> "OD2" Residue "8 ASP 22": "OD1" <-> "OD2" Residue "8 ASP 87": "OD1" <-> "OD2" Residue "8 ASP 110": "OD1" <-> "OD2" Residue "8 GLU 156": "OE1" <-> "OE2" Residue "8 ASP 166": "OD1" <-> "OD2" Residue "8 GLU 184": "OE1" <-> "OE2" Residue "8 GLU 191": "OE1" <-> "OE2" Residue "8 ASP 208": "OD1" <-> "OD2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 233": "OE1" <-> "OE2" Residue "8 GLU 242": "OE1" <-> "OE2" Residue "8 GLU 250": "OE1" <-> "OE2" Residue "8 ASP 267": "OD1" <-> "OD2" Residue "8 GLU 268": "OE1" <-> "OE2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 GLU 288": "OE1" <-> "OE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153083 Number of models: 1 Model: "" Number of chains: 62 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 212, 'rna2p_pyr': 93, 'rna3p_pur': 1462, 'rna3p_pyr': 1136} Link IDs: {'rna2p': 305, 'rna3p': 2597} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 4, 'rna3p_pur': 34, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 2833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 366, 2833 Classifications: {'peptide': 366} Link IDs: {'PTRANS': 19, 'TRANS': 346} Chain breaks: 1 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 57.28, per 1000 atoms: 0.37 Number of scatterers: 153083 At special positions: 0 Unit cell: (279.93, 269.266, 238.607, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 167 16.00 P 4805 15.00 O 42369 8.00 N 28450 7.00 C 77292 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 61.14 Conformation dependent library (CDL) restraints added in 7.6 seconds 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11732 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: 191 helices and 76 sheets defined 38.3% alpha, 18.0% beta 1338 base pairs and 2827 stacking pairs defined. Time for finding SS restraints: 75.10 Creating SS restraints... Processing helix chain 'b' and resid 130 through 135 removed outlier: 4.157A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.088A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.693A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.187A 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: 6.552A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.257A 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: 4.708A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.736A pdb=" N LYS c 70 " --> pdb=" O GLY c 66 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 105 removed outlier: 4.284A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VAL c 104 " --> pdb=" O LEU c 100 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N LYS c 105 " --> pdb=" O PHE c 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 105' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 removed outlier: 3.680A pdb=" N GLY c 44 " --> pdb=" O ASP c 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 39 through 44' Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.668A pdb=" N ALA d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 6.496A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.558A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.901A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASP d 140 " --> pdb=" O GLN d 136 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 165 removed outlier: 4.047A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N LEU d 164 " --> pdb=" O ALA d 160 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N HIS d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 3.602A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.883A pdb=" N LYS d 194 " --> pdb=" O ALA d 190 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN d 195 " --> pdb=" O ASP d 191 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.665A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET e 16 " --> pdb=" O VAL e 12 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 60 removed outlier: 4.093A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA e 57 " --> pdb=" O ALA e 53 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.055A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG e 101 " --> pdb=" O GLU e 97 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA e 106 " --> pdb=" O LEU e 102 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.548A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU e 169 " --> pdb=" O GLY e 165 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) Processing helix chain 'e' and resid 39 through 44 removed outlier: 5.437A pdb=" N ALA e 42 " --> pdb=" O VAL e 39 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ILE e 43 " --> pdb=" O GLY e 40 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ALA e 44 " --> pdb=" O GLU e 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 39 through 44' Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.542A 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: 3.733A pdb=" N VAL f 78 " --> pdb=" O MET f 74 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.536A pdb=" N LEU f 147 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG f 148 " --> pdb=" O ALA f 144 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.568A pdb=" N ALA g 26 " --> pdb=" O LYS g 22 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.677A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 73 removed outlier: 5.812A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA g 67 " --> pdb=" O ALA g 63 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 Processing helix chain 'g' and resid 111 through 116 removed outlier: 5.706A pdb=" N ARG g 116 " --> pdb=" O LYS g 112 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.661A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.566A pdb=" N LYS h 37 " --> pdb=" O VAL h 33 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 68 Proline residue: h 68 - end of helix Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.127A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 78 removed outlier: 3.588A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.332A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.729A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 35 through 49 removed outlier: 3.672A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.774A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 103 through 114 removed outlier: 3.595A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 Processing helix chain 'j' and resid 24 through 38 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: 4.445A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 4.535A 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: 4.474A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.019A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 37 through 42 removed outlier: 3.930A pdb=" N ARG l 41 " --> pdb=" O GLY l 37 " (cutoff:3.500A) removed outlier: 5.670A 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: 4.193A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 5.643A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) Processing helix chain 'l' and resid 78 through 83 removed outlier: 3.830A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 83' Processing helix chain 'l' and resid 93 through 99 removed outlier: 6.424A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.736A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.716A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG m 55 " --> pdb=" O ARG m 51 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.572A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU m 124 " --> pdb=" O ALA m 120 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.599A pdb=" N PHE n 21 " --> pdb=" O ARG n 17 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 58 removed outlier: 4.607A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.729A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.744A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N PHE n 67 " --> pdb=" O ARG n 63 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 87 removed outlier: 4.739A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N LEU n 83 " --> pdb=" O LEU n 79 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N GLY n 84 " --> pdb=" O PHE n 80 " (cutoff:3.500A) Proline residue: n 85 - end of helix Processing helix chain 'o' and resid 2 through 22 removed outlier: 4.316A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N THR o 12 " --> pdb=" O ILE o 8 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.465A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 4.105A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.751A pdb=" N GLY o 114 " --> pdb=" O ALA o 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 13 removed outlier: 3.638A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 96 through 103 removed outlier: 4.941A pdb=" N ARG p 100 " --> pdb=" O LEU p 96 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 96 through 103' Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.369A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.223A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 35 through 71 removed outlier: 3.643A pdb=" N ARG q 49 " --> pdb=" O ALA q 45 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG q 52 " --> pdb=" O ASP q 48 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 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: 3.953A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG s 18 " --> pdb=" O ALA s 14 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP s 22 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.888A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.754A pdb=" N VAL s 45 " --> pdb=" O LYS s 41 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 4.047A pdb=" N ARG t 6 " --> pdb=" O ILE t 2 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 removed outlier: 3.592A pdb=" N THR t 22 " --> pdb=" O GLU t 18 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 Processing helix chain 'u' and resid 65 through 70 removed outlier: 4.116A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.966A 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: 3.914A pdb=" N LEU v 20 " --> pdb=" O ALA v 16 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 3.944A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 removed outlier: 3.945A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 6 removed outlier: 3.546A pdb=" N GLU y 5 " --> pdb=" O MET y 1 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 1 through 6' Processing helix chain 'y' and resid 9 through 35 removed outlier: 4.521A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU y 28 " --> pdb=" O GLU y 24 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA y 33 " --> pdb=" O ARG y 29 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 62 removed outlier: 4.523A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.674A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 4.974A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 30 Proline residue: C 30 - end of helix No H-bonds generated for 'chain 'C' and resid 25 through 30' Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 24 removed outlier: 4.017A pdb=" N ALA D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 38 removed outlier: 3.564A pdb=" N GLY D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.562A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 5.082A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.393A 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: 3.786A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.630A 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: 4.535A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.819A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.532A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.610A pdb=" N ALA G 52 " --> pdb=" O MET G 48 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU G 55 " --> pdb=" O GLU G 51 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 3.767A pdb=" N VAL G 79 " --> pdb=" O ALA G 75 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 4.598A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASP G 115 " --> pdb=" O LYS G 111 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU G 116 " --> pdb=" O ARG G 112 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.639A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.798A 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: 3.535A pdb=" N GLU G 139 " --> pdb=" O MET G 135 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU G 140 " --> pdb=" O ARG G 136 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU G 143 " --> pdb=" O GLU G 139 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.505A pdb=" N ASN G 176 " --> pdb=" O ILE G 172 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.647A pdb=" N GLY G 223 " --> pdb=" O THR G 219 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 12 removed outlier: 4.130A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 24 through 47 removed outlier: 4.442A pdb=" N ALA H 29 " --> pdb=" O THR H 25 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N ASP H 30 " --> pdb=" O LYS H 26 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN H 31 " --> pdb=" O GLU H 27 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU H 42 " --> pdb=" O VAL H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.582A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.754A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.913A pdb=" N GLN H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.599A pdb=" N ALA H 132 " --> pdb=" O MET H 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET H 133 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA H 136 " --> pdb=" O ALA H 132 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA H 140 " --> pdb=" O ALA H 136 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N MET H 141 " --> pdb=" O VAL H 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.370A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.505A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ILE I 63 " --> pdb=" O LYS I 59 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 81 removed outlier: 5.086A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.989A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 4.159A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.366A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 5.516A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 205 removed outlier: 3.586A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 4.139A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 118 removed outlier: 4.007A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.637A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.528A pdb=" N VAL J 152 " --> pdb=" O SER J 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.600A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLY J 165 " --> pdb=" O GLU J 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 159 through 165' Processing helix chain 'K' and resid 12 through 33 removed outlier: 3.696A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.647A pdb=" N ILE K 29 " --> pdb=" O TYR K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.729A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.600A pdb=" N VAL L 26 " --> pdb=" O LEU L 22 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.515A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA L 50 " --> pdb=" O LEU L 46 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.719A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.659A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA L 99 " --> pdb=" O ARG L 95 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.786A pdb=" N ASP L 125 " --> pdb=" O ASN L 121 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ASN L 129 " --> pdb=" O ASP L 125 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 146 removed outlier: 3.529A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.503A pdb=" N ALA M 34 " --> pdb=" O LYS M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 43 through 55 removed outlier: 4.769A pdb=" N VAL N 47 " --> pdb=" O ALA N 43 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.792A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N VAL N 54 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ASP N 55 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.598A pdb=" N ARG N 79 " --> pdb=" O ALA N 75 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N HIS N 80 " --> pdb=" O GLY N 76 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.160A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 32 removed outlier: 3.773A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 89 removed outlier: 4.435A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.720A pdb=" N SER P 49 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 45 through 50' Processing helix chain 'P' and resid 53 through 58 removed outlier: 4.320A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 59 through 73 removed outlier: 3.515A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.184A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU P 99 " --> pdb=" O THR P 95 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.701A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) removed outlier: 3.534A 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: 7.934A pdb=" N ALA Q 25 " --> pdb=" O PRO Q 21 " (cutoff:3.500A) removed outlier: 4.196A 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 'Q' and resid 112 through 117 removed outlier: 4.591A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 22 removed outlier: 3.664A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N TYR R 22 " --> pdb=" O LEU R 18 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.648A pdb=" N SER R 29 " --> pdb=" O GLY R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.133A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.584A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA R 60 " --> pdb=" O ARG R 56 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.853A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER R 75 " --> pdb=" O GLU R 71 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASP R 81 " --> pdb=" O LYS R 77 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.510A pdb=" N ARG R 92 " --> pdb=" O LEU R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.722A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.709A pdb=" N VAL S 10 " --> pdb=" O LYS S 6 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.908A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU S 45 " --> pdb=" O TRP S 41 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.282A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 5.804A 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: 3.508A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.621A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER T 12 " --> pdb=" O ALA T 8 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.982A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.598A pdb=" N TYR T 68 " --> pdb=" O LYS T 64 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.718A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.593A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.793A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 3.990A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.032A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.757A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.769A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY X 25 " --> pdb=" O ALA X 21 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.501A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 41 removed outlier: 4.893A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR Y 35 " --> pdb=" O ILE Y 31 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY Y 41 " --> pdb=" O ALA Y 37 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.551A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS Y 63 " --> pdb=" O ARG Y 59 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 5.709A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN Y 83 " --> pdb=" O THR Y 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 3.566A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 33 removed outlier: 3.680A pdb=" N ALA Z 29 " --> pdb=" O ALA Z 25 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL Z 31 " --> pdb=" O VAL Z 27 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 61 Proline residue: Z 40 - end of helix removed outlier: 3.686A pdb=" N ARG Z 44 " --> pdb=" O PRO Z 40 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 6 through 16 removed outlier: 3.563A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE a 11 " --> pdb=" O ARG a 7 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS a 14 " --> pdb=" O VAL a 10 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 4.026A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA a 34 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.547A pdb=" N ALA a 195 " --> pdb=" O ALA a 191 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS a 200 " --> pdb=" O LEU a 196 " (cutoff:3.500A) Processing helix chain '8' and resid 25 through 38 removed outlier: 3.780A pdb=" N ALA 8 30 " --> pdb=" O THR 8 26 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR 8 33 " --> pdb=" O THR 8 29 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS 8 38 " --> pdb=" O THR 8 34 " (cutoff:3.500A) Processing helix chain '8' and resid 88 through 99 removed outlier: 3.619A pdb=" N THR 8 94 " --> pdb=" O LYS 8 90 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLN 8 98 " --> pdb=" O THR 8 94 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N MET 8 99 " --> pdb=" O GLY 8 95 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 Processing helix chain '8' and resid 137 through 142 removed outlier: 3.903A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASP 8 142 " --> pdb=" O CYS 8 138 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 137 through 142' Processing helix chain '8' and resid 143 through 162 removed outlier: 3.870A pdb=" N TYR 8 161 " --> pdb=" O LEU 8 157 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP 8 162 " --> pdb=" O LEU 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 164 through 169 Proline residue: 8 169 - end of helix Processing helix chain '8' and resid 174 through 181 Processing helix chain '8' and resid 182 through 199 removed outlier: 3.586A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE 8 189 " --> pdb=" O TRP 8 185 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU 8 190 " --> pdb=" O GLU 8 186 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 8 191 " --> pdb=" O ALA 8 187 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 1 through 5 removed outlier: 3.533A pdb=" N LYS b 17 " --> pdb=" O VAL b 3 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N VAL b 15 " --> pdb=" O CYS b 5 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 32 through 35 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'b' and resid 79 through 82 removed outlier: 6.589A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 161 through 164 removed outlier: 6.419A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU b 175 " --> pdb=" O GLU b 179 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'b' and resid 90 through 96 removed outlier: 6.702A pdb=" N ALA b 91 " --> pdb=" O TYR b 102 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N TYR b 102 " --> pdb=" O ALA b 91 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N VAL b 93 " --> pdb=" O ARG b 100 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ARG b 100 " --> pdb=" O VAL b 93 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N TYR b 95 " --> pdb=" O GLY b 98 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 11 through 16 removed outlier: 4.846A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N VAL c 26 " --> pdb=" O VAL c 9 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 79 through 84 removed outlier: 3.568A pdb=" N PHE c 82 " --> pdb=" O ILE c 48 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 179 through 182 Processing sheet with id= 9, first strand: chain 'c' and resid 24 through 28 No H-bonds generated for sheet with id= 9 Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.832A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 28 through 31 removed outlier: 5.209A pdb=" N ARG e 29 " --> pdb=" O THR e 158 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR e 156 " --> pdb=" O GLU e 31 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'e' and resid 126 through 132 Processing sheet with id= 13, first strand: chain 'f' and resid 21 through 27 removed outlier: 6.069A pdb=" N GLN f 21 " --> pdb=" O LEU f 36 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLY f 30 " --> pdb=" O GLY f 27 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 39 through 43 removed outlier: 6.590A pdb=" N ALA f 39 " --> pdb=" O ARG f 54 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS f 43 " --> pdb=" O THR f 50 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR f 50 " --> pdb=" O LYS f 43 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'f' and resid 93 through 98 removed outlier: 3.618A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL f 101 " --> pdb=" O LYS f 98 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N ASN f 100 " --> pdb=" O LEU f 116 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'f' and resid 120 through 124 removed outlier: 6.107A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL f 89 " --> pdb=" O GLY f 160 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'g' and resid 16 through 20 removed outlier: 6.612A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.303A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU g 149 " --> pdb=" O SER g 82 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'h' and resid 22 through 28 removed outlier: 4.027A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL h 27 " --> pdb=" O ALA h 83 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'i' and resid 55 through 61 removed outlier: 4.272A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'i' and resid 98 through 101 removed outlier: 3.842A pdb=" N VAL i 138 " --> pdb=" O GLY i 98 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE i 100 " --> pdb=" O VAL i 138 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'j' and resid 14 through 19 Processing sheet with id= 23, first strand: chain 'j' and resid 74 through 78 removed outlier: 3.595A pdb=" N HIS j 76 " --> pdb=" O LYS j 85 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'k' and resid 18 through 21 removed outlier: 3.567A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 25 Processing sheet with id= 26, first strand: chain 'm' and resid 62 through 65 removed outlier: 3.728A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N MET m 105 " --> pdb=" O PHE m 31 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'm' and resid 31 through 36 removed outlier: 6.804A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.863A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP o 93 " --> pdb=" O LEU o 26 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 67 through 75 removed outlier: 4.136A pdb=" N GLU p 67 " --> pdb=" O SER p 64 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N THR p 59 " --> pdb=" O ILE p 47 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE p 47 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ILE p 63 " --> pdb=" O GLU p 43 " (cutoff:3.500A) removed outlier: 9.648A pdb=" N GLU p 43 " --> pdb=" O ILE p 63 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 11 through 15 removed outlier: 3.503A pdb=" N PHE r 5 " --> pdb=" O HIS r 12 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.426A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 65 through 72 removed outlier: 3.660A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 2 through 8 removed outlier: 4.645A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL s 107 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY s 79 " --> pdb=" O THR s 100 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS s 73 " --> pdb=" O VAL s 106 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 't' and resid 29 through 33 removed outlier: 4.575A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'u' and resid 39 through 44 removed outlier: 5.550A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 82 through 86 Processing sheet with id= 37, first strand: chain 'v' and resid 69 through 72 removed outlier: 3.648A pdb=" N ARG v 9 " --> pdb=" O ALA v 39 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU v 42 " --> pdb=" O PHE v 26 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE v 26 " --> pdb=" O LEU v 42 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.388A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 61 through 67 Processing sheet with id= 40, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.604A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 42, first strand: chain 'z' and resid 34 through 38 removed outlier: 6.482A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'C' and resid 7 through 11 Processing sheet with id= 44, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.525A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'F' and resid 14 through 18 removed outlier: 3.775A pdb=" N LYS F 15 " --> pdb=" O ILE F 26 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'G' and resid 14 through 17 removed outlier: 5.937A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'G' and resid 66 through 70 Processing sheet with id= 48, first strand: chain 'H' and resid 53 through 58 removed outlier: 3.630A pdb=" N VAL H 65 " --> pdb=" O GLN H 99 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN H 101 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE H 67 " --> pdb=" O ASN H 101 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N THR H 69 " --> pdb=" O ALA H 103 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL H 105 " --> pdb=" O THR H 69 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'H' and resid 163 through 169 removed outlier: 3.558A pdb=" N VAL H 150 " --> pdb=" O TYR H 167 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 139 through 143 removed outlier: 7.298A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'J' and resid 11 through 15 removed outlier: 3.932A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 83 through 87 removed outlier: 4.530A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ARG J 92 " --> pdb=" O TYR J 127 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 32 through 39 removed outlier: 4.631A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 34 through 37 removed outlier: 3.747A pdb=" N GLU K 65 " --> pdb=" O LYS K 35 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N ASN K 63 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N VAL K 64 " --> pdb=" O TYR K 4 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG K 2 " --> pdb=" O ALA K 66 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR K 92 " --> pdb=" O HIS K 3 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 38 through 42 removed outlier: 3.704A pdb=" N ARG K 38 " --> pdb=" O ASN K 63 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LEU K 61 " --> pdb=" O GLU K 40 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'K' and resid 43 through 47 removed outlier: 3.658A pdb=" N GLY K 43 " --> pdb=" O TYR K 59 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 71 through 76 removed outlier: 6.183A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 22 through 27 removed outlier: 6.541A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.725A pdb=" N SER M 73 " --> pdb=" O ALA M 129 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.147A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA N 15 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.669A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 29 through 34 removed outlier: 4.473A pdb=" N ASN P 108 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLY P 87 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Q' and resid 28 through 32 removed outlier: 4.823A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 35 through 43 removed outlier: 5.103A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.939A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 6 through 10 removed outlier: 7.044A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 19 through 25 Processing sheet with id= 68, first strand: chain 'X' and resid 29 through 33 removed outlier: 3.637A pdb=" N LEU X 30 " --> pdb=" O THR X 47 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N HIS X 51 " --> pdb=" O THR X 32 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 59 through 62 removed outlier: 6.409A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 169 through 176 removed outlier: 6.699A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR a 173 " --> pdb=" O VAL a 44 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL a 42 " --> pdb=" O ILE a 175 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '8' and resid 65 through 71 removed outlier: 3.791A pdb=" N SER 8 66 " --> pdb=" O ASP 8 81 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP 8 81 " --> pdb=" O SER 8 66 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL 8 68 " --> pdb=" O HIS 8 79 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLY 8 101 " --> pdb=" O ASN 8 14 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '8' and resid 211 through 215 removed outlier: 6.217A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU 8 244 " --> pdb=" O ALA 8 294 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain '8' and resid 217 through 220 removed outlier: 3.748A pdb=" N ASP 8 217 " --> pdb=" O THR 8 229 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '8' and resid 327 through 332 removed outlier: 4.673A pdb=" N TYR 8 327 " --> pdb=" O ILE 8 342 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain '8' and resid 355 through 360 removed outlier: 3.543A pdb=" N ILE 8 357 " --> pdb=" O VAL 8 309 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '8' and resid 304 through 307 No H-bonds generated for sheet with id= 76 1761 hydrogen bonds defined for protein. 5211 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3300 hydrogen bonds 5446 hydrogen bond angles 0 basepair planarities 1338 basepair parallelities 2827 stacking parallelities Total time for adding SS restraints: 237.92 Time building geometry restraints manager: 66.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 32872 1.34 - 1.46: 67570 1.46 - 1.59: 55779 1.59 - 1.71: 9612 1.71 - 1.83: 301 Bond restraints: 166134 Sorted by residual: bond pdb=" O2A GDP 8 501 " pdb=" PA GDP 8 501 " ideal model delta sigma weight residual 1.510 1.635 -0.125 2.00e-02 2.50e+03 3.91e+01 bond pdb=" O1B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.624 -0.114 2.00e-02 2.50e+03 3.23e+01 bond pdb=" O3B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.618 -0.108 2.00e-02 2.50e+03 2.93e+01 bond pdb=" C5 GDP 8 501 " pdb=" C4 GDP 8 501 " ideal model delta sigma weight residual 1.490 1.423 0.067 2.00e-02 2.50e+03 1.11e+01 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.534 1.556 -0.022 6.80e-03 2.16e+04 1.05e+01 ... (remaining 166129 not shown) Histogram of bond angle deviations from ideal: 98.83 - 105.89: 26971 105.89 - 112.95: 94846 112.95 - 120.01: 61585 120.01 - 127.06: 52808 127.06 - 134.12: 11941 Bond angle restraints: 248151 Sorted by residual: angle pdb=" N THR 8 336 " pdb=" CA THR 8 336 " pdb=" C THR 8 336 " ideal model delta sigma weight residual 110.41 122.04 -11.63 1.23e+00 6.61e-01 8.94e+01 angle pdb=" N VAL Q 20 " pdb=" CA VAL Q 20 " pdb=" C VAL Q 20 " ideal model delta sigma weight residual 107.61 118.32 -10.71 1.19e+00 7.06e-01 8.11e+01 angle pdb=" N LYS h 43 " pdb=" CA LYS h 43 " pdb=" C LYS h 43 " ideal model delta sigma weight residual 112.23 101.73 10.50 1.26e+00 6.30e-01 6.95e+01 angle pdb=" N SER Q 114 " pdb=" CA SER Q 114 " pdb=" C SER Q 114 " ideal model delta sigma weight residual 111.82 102.28 9.54 1.16e+00 7.43e-01 6.77e+01 angle pdb=" N LEU h 117 " pdb=" CA LEU h 117 " pdb=" C LEU h 117 " ideal model delta sigma weight residual 109.24 122.96 -13.72 1.67e+00 3.59e-01 6.75e+01 ... (remaining 248146 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.95: 95255 35.95 - 71.91: 9852 71.91 - 107.86: 1263 107.86 - 143.81: 14 143.81 - 179.77: 16 Dihedral angle restraints: 106400 sinusoidal: 88209 harmonic: 18191 Sorted by residual: dihedral pdb=" C5' U 11130 " pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" O3' U 11130 " ideal model delta sinusoidal sigma weight residual 147.00 79.72 67.28 1 8.00e+00 1.56e-02 9.21e+01 dihedral pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" C2' U 11130 " pdb=" C1' U 11130 " ideal model delta sinusoidal sigma weight residual -35.00 32.17 -67.17 1 8.00e+00 1.56e-02 9.18e+01 dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 35.83 164.17 1 1.50e+01 4.44e-03 8.37e+01 ... (remaining 106397 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.097: 25107 0.097 - 0.194: 6105 0.194 - 0.291: 438 0.291 - 0.388: 35 0.388 - 0.484: 2 Chirality restraints: 31687 Sorted by residual: chirality pdb=" C2' GDP 8 501 " pdb=" C3' GDP 8 501 " pdb=" O2' GDP 8 501 " pdb=" C1' GDP 8 501 " both_signs ideal model delta sigma weight residual False -2.51 -2.99 0.48 2.00e-01 2.50e+01 5.87e+00 chirality pdb=" C3' U 11130 " pdb=" C4' U 11130 " pdb=" O3' U 11130 " pdb=" C2' U 11130 " both_signs ideal model delta sigma weight residual False -2.74 -2.30 -0.45 2.00e-01 2.50e+01 4.97e+00 chirality pdb=" C3' GDP 8 501 " pdb=" C4' GDP 8 501 " pdb=" O3' GDP 8 501 " pdb=" C2' GDP 8 501 " both_signs ideal model delta sigma weight residual False -2.51 -2.90 0.39 2.00e-01 2.50e+01 3.75e+00 ... (remaining 31684 not shown) Planarity restraints: 13592 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' GDP 8 501 " 0.028 2.00e-02 2.50e+03 5.77e-02 9.97e+01 pdb=" N9 GDP 8 501 " -0.053 2.00e-02 2.50e+03 pdb=" C8 GDP 8 501 " 0.113 2.00e-02 2.50e+03 pdb=" N7 GDP 8 501 " 0.032 2.00e-02 2.50e+03 pdb=" C5 GDP 8 501 " -0.057 2.00e-02 2.50e+03 pdb=" C6 GDP 8 501 " -0.032 2.00e-02 2.50e+03 pdb=" O6 GDP 8 501 " 0.001 2.00e-02 2.50e+03 pdb=" N1 GDP 8 501 " 0.030 2.00e-02 2.50e+03 pdb=" C2 GDP 8 501 " 0.034 2.00e-02 2.50e+03 pdb=" N2 GDP 8 501 " 0.057 2.00e-02 2.50e+03 pdb=" N3 GDP 8 501 " -0.050 2.00e-02 2.50e+03 pdb=" C4 GDP 8 501 " -0.103 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 1 810 " 0.074 2.00e-02 2.50e+03 4.07e-02 3.72e+01 pdb=" N1 U 1 810 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 1 810 " -0.015 2.00e-02 2.50e+03 pdb=" O2 U 1 810 " -0.027 2.00e-02 2.50e+03 pdb=" N3 U 1 810 " -0.014 2.00e-02 2.50e+03 pdb=" C4 U 1 810 " -0.014 2.00e-02 2.50e+03 pdb=" O4 U 1 810 " 0.073 2.00e-02 2.50e+03 pdb=" C5 U 1 810 " -0.040 2.00e-02 2.50e+03 pdb=" C6 U 1 810 " -0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 3 5 " 0.072 2.00e-02 2.50e+03 4.02e-02 3.64e+01 pdb=" N1 U 3 5 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 3 5 " -0.014 2.00e-02 2.50e+03 pdb=" O2 U 3 5 " -0.025 2.00e-02 2.50e+03 pdb=" N3 U 3 5 " -0.016 2.00e-02 2.50e+03 pdb=" C4 U 3 5 " -0.016 2.00e-02 2.50e+03 pdb=" O4 U 3 5 " 0.073 2.00e-02 2.50e+03 pdb=" C5 U 3 5 " -0.038 2.00e-02 2.50e+03 pdb=" C6 U 3 5 " -0.034 2.00e-02 2.50e+03 ... (remaining 13589 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 16669 2.75 - 3.47: 201338 3.47 - 4.18: 483364 4.18 - 4.90: 662089 Nonbonded interactions: 1363461 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.313 3.270 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.234 2.440 nonbonded pdb=" O GLU K 69 " pdb=" OD1 ASP K 72 " model vdw 2.249 3.040 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.254 3.040 nonbonded pdb=" OG1 THR K 92 " pdb=" N LYS K 93 " model vdw 2.264 2.520 ... (remaining 1363456 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '5' and resid 1 through 76) selection = chain '6' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.010 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 11.000 Check model and map are aligned: 1.610 Set scattering table: 1.020 Process input model: 538.140 Find NCS groups from input model: 3.280 Set up NCS constraints: 0.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.250 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 558.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 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 0.125 166134 Z= 0.350 Angle : 0.938 13.719 248151 Z= 0.623 Chirality : 0.079 0.484 31687 Planarity : 0.006 0.088 13592 Dihedral : 22.024 179.766 94668 Min Nonbonded Distance : 1.313 Molprobity Statistics. All-atom Clashscore : 10.87 Ramachandran Plot: Outliers : 1.69 % Allowed : 11.32 % Favored : 86.99 % Rotamer: Outliers : 0.48 % Allowed : 6.14 % Favored : 93.38 % 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: -4.79 (0.08), residues: 6281 helix: -3.60 (0.08), residues: 1857 sheet: -2.73 (0.14), residues: 998 loop : -3.12 (0.09), residues: 3426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.005 TRP c 80 HIS 0.002 0.000 HIS H 175 PHE 0.030 0.005 PHE G 89 TYR 0.063 0.007 TYR N 5 ARG 0.007 0.001 ARG 8 224 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2360 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 2335 time to evaluate : 5.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 35 LYS cc_start: 0.8953 (pttt) cc_final: 0.8185 (ptpp) REVERT: b 57 HIS cc_start: 0.8402 (t-90) cc_final: 0.8186 (t-90) REVERT: b 59 GLN cc_start: 0.8663 (pt0) cc_final: 0.8307 (pt0) REVERT: b 99 GLU cc_start: 0.7437 (tp30) cc_final: 0.7011 (tp30) REVERT: b 146 LYS cc_start: 0.8823 (mmtt) cc_final: 0.8599 (mmtt) REVERT: b 212 TRP cc_start: 0.8568 (p90) cc_final: 0.7807 (p90) REVERT: c 36 GLN cc_start: 0.8174 (tt0) cc_final: 0.7804 (tm-30) REVERT: c 49 GLN cc_start: 0.8849 (tt0) cc_final: 0.8404 (tt0) REVERT: c 59 ARG cc_start: 0.8139 (tpp-160) cc_final: 0.7885 (tmt170) REVERT: c 64 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8898 (mt-10) REVERT: c 82 PHE cc_start: 0.8442 (m-80) cc_final: 0.8118 (m-80) REVERT: c 128 ARG cc_start: 0.8369 (mtm-85) cc_final: 0.8079 (mtp85) REVERT: c 131 ASP cc_start: 0.7768 (t70) cc_final: 0.7378 (t70) REVERT: c 148 GLN cc_start: 0.8555 (mp10) cc_final: 0.7936 (mp10) REVERT: c 154 LYS cc_start: 0.8999 (pttt) cc_final: 0.8535 (pttt) REVERT: c 157 LYS cc_start: 0.9019 (tttt) cc_final: 0.8718 (ttmm) REVERT: c 169 ARG cc_start: 0.7743 (ttt180) cc_final: 0.7457 (ttt90) REVERT: c 201 LEU cc_start: 0.8921 (mt) cc_final: 0.8690 (mt) REVERT: c 204 LYS cc_start: 0.8885 (ptpt) cc_final: 0.8392 (tttp) REVERT: d 3 LEU cc_start: 0.8988 (mt) cc_final: 0.8745 (mp) REVERT: d 25 GLU cc_start: 0.8265 (tt0) cc_final: 0.8034 (tp30) REVERT: d 130 LYS cc_start: 0.8439 (mmtm) cc_final: 0.7818 (mmmt) REVERT: d 145 ASP cc_start: 0.6682 (t0) cc_final: 0.5666 (t0) REVERT: d 166 LYS cc_start: 0.8544 (mttt) cc_final: 0.7810 (mmmt) REVERT: d 168 ASP cc_start: 0.8722 (t70) cc_final: 0.8390 (t0) REVERT: d 184 ASP cc_start: 0.8447 (m-30) cc_final: 0.7719 (m-30) REVERT: d 195 GLN cc_start: 0.9097 (mt0) cc_final: 0.8804 (mt0) REVERT: e 7 TYR cc_start: 0.8529 (t80) cc_final: 0.8298 (t80) REVERT: e 28 PRO cc_start: 0.8270 (Cg_exo) cc_final: 0.8037 (Cg_endo) REVERT: e 29 ARG cc_start: 0.7168 (ptt-90) cc_final: 0.6960 (ptt180) REVERT: e 56 LEU cc_start: 0.9406 (mt) cc_final: 0.8779 (mt) REVERT: e 89 THR cc_start: 0.9167 (m) cc_final: 0.8365 (p) REVERT: e 97 GLU cc_start: 0.8972 (tp30) cc_final: 0.8680 (tp30) REVERT: e 100 GLU cc_start: 0.9305 (tt0) cc_final: 0.8954 (tp30) REVERT: e 119 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8489 (mmtm) REVERT: e 126 ASN cc_start: 0.7605 (m-40) cc_final: 0.7014 (m110) REVERT: f 23 ILE cc_start: 0.9313 (mt) cc_final: 0.8908 (tp) REVERT: f 80 GLU cc_start: 0.9014 (tm-30) cc_final: 0.8734 (tm-30) REVERT: f 86 LEU cc_start: 0.9160 (mp) cc_final: 0.8250 (mt) REVERT: f 87 GLN cc_start: 0.9192 (tt0) cc_final: 0.8956 (tt0) REVERT: f 108 PHE cc_start: 0.8949 (m-80) cc_final: 0.8734 (m-10) REVERT: f 136 ASP cc_start: 0.8674 (t70) cc_final: 0.8437 (t70) REVERT: f 142 GLN cc_start: 0.9305 (tp40) cc_final: 0.9088 (tp40) REVERT: f 148 ARG cc_start: 0.8954 (ttt-90) cc_final: 0.8708 (mtp85) REVERT: f 172 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7504 (tm-30) REVERT: g 17 ASP cc_start: 0.7744 (m-30) cc_final: 0.7519 (m-30) REVERT: g 25 TYR cc_start: 0.8610 (t80) cc_final: 0.8368 (t80) REVERT: g 29 PHE cc_start: 0.8180 (t80) cc_final: 0.7615 (t80) REVERT: g 127 GLU cc_start: 0.8380 (mp0) cc_final: 0.8108 (mm-30) REVERT: h 34 THR cc_start: 0.8839 (p) cc_final: 0.7902 (p) REVERT: i 93 ASN cc_start: 0.9533 (m-40) cc_final: 0.9065 (p0) REVERT: j 37 ARG cc_start: 0.8874 (mtp180) cc_final: 0.8669 (mtp180) REVERT: j 40 HIS cc_start: 0.8430 (p90) cc_final: 0.7478 (p-80) REVERT: j 45 THR cc_start: 0.9109 (m) cc_final: 0.8522 (p) REVERT: j 58 ASN cc_start: 0.8993 (OUTLIER) cc_final: 0.8694 (m-40) REVERT: j 74 TYR cc_start: 0.8405 (m-80) cc_final: 0.7961 (m-80) REVERT: j 91 GLU cc_start: 0.8051 (tm-30) cc_final: 0.7196 (tm-30) REVERT: j 93 ILE cc_start: 0.9296 (mm) cc_final: 0.9043 (mt) REVERT: j 111 LYS cc_start: 0.8826 (mptt) cc_final: 0.8315 (mmtt) REVERT: j 120 ARG cc_start: 0.8531 (mtt180) cc_final: 0.8282 (mtt180) REVERT: j 140 LEU cc_start: 0.8419 (tp) cc_final: 0.8163 (tt) REVERT: k 18 ARG cc_start: 0.8430 (tpp80) cc_final: 0.8128 (tpp80) REVERT: k 19 VAL cc_start: 0.8869 (m) cc_final: 0.8287 (m) REVERT: k 20 MET cc_start: 0.8433 (ttp) cc_final: 0.7525 (ttt) REVERT: k 25 LEU cc_start: 0.9210 (mm) cc_final: 0.8838 (mm) REVERT: k 38 ILE cc_start: 0.9452 (mm) cc_final: 0.9016 (mm) REVERT: k 43 ILE cc_start: 0.9176 (mt) cc_final: 0.8964 (mp) REVERT: k 45 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7195 (tm-30) REVERT: k 98 ARG cc_start: 0.8014 (mtt90) cc_final: 0.7616 (ptp90) REVERT: l 112 LEU cc_start: 0.9193 (tp) cc_final: 0.8910 (tp) REVERT: m 8 LYS cc_start: 0.8780 (mtmt) cc_final: 0.8463 (mttt) REVERT: m 38 ARG cc_start: 0.8390 (ttm-80) cc_final: 0.7713 (ttm-80) REVERT: m 97 GLN cc_start: 0.8472 (mt0) cc_final: 0.8165 (mt0) REVERT: m 100 LYS cc_start: 0.8942 (tptp) cc_final: 0.8667 (tptp) REVERT: m 102 LEU cc_start: 0.9374 (mt) cc_final: 0.9111 (mp) REVERT: m 110 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8342 (tp30) REVERT: m 111 GLU cc_start: 0.8935 (tp30) cc_final: 0.8630 (tp30) REVERT: n 43 GLU cc_start: 0.8974 (tp30) cc_final: 0.8468 (tp30) REVERT: n 49 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8014 (mm-30) REVERT: n 65 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8914 (mp) REVERT: n 67 PHE cc_start: 0.9135 (t80) cc_final: 0.8599 (t80) REVERT: n 75 ILE cc_start: 0.9104 (mm) cc_final: 0.8903 (mm) REVERT: n 94 TYR cc_start: 0.8114 (m-80) cc_final: 0.7560 (m-80) REVERT: n 95 THR cc_start: 0.9360 (p) cc_final: 0.9124 (p) REVERT: n 102 PHE cc_start: 0.8361 (m-80) cc_final: 0.7662 (m-10) REVERT: n 107 ASN cc_start: 0.8726 (t0) cc_final: 0.8450 (t0) REVERT: o 15 ARG cc_start: 0.9186 (mmt90) cc_final: 0.8923 (mmm-85) REVERT: o 19 GLN cc_start: 0.9248 (tm-30) cc_final: 0.8928 (tm-30) REVERT: o 26 LEU cc_start: 0.8955 (tp) cc_final: 0.8198 (mm) REVERT: o 33 ARG cc_start: 0.7508 (ttm170) cc_final: 0.7281 (tpp80) REVERT: o 62 LEU cc_start: 0.8476 (mt) cc_final: 0.8268 (mt) REVERT: o 63 LYS cc_start: 0.8243 (tttm) cc_final: 0.8043 (ttmm) REVERT: o 65 THR cc_start: 0.8004 (p) cc_final: 0.6963 (p) REVERT: o 95 SER cc_start: 0.8614 (m) cc_final: 0.7726 (t) REVERT: o 97 PHE cc_start: 0.8265 (m-80) cc_final: 0.7547 (m-80) REVERT: o 112 GLU cc_start: 0.8787 (mt-10) cc_final: 0.8389 (mp0) REVERT: p 7 LEU cc_start: 0.8871 (tp) cc_final: 0.8504 (tt) REVERT: p 11 GLN cc_start: 0.8271 (mt0) cc_final: 0.7987 (tp40) REVERT: p 54 LEU cc_start: 0.9356 (tp) cc_final: 0.9006 (tt) REVERT: p 86 LYS cc_start: 0.8950 (mmtm) cc_final: 0.8739 (mmtm) REVERT: p 95 LYS cc_start: 0.8910 (mmtm) cc_final: 0.8623 (mmtm) REVERT: q 18 LYS cc_start: 0.8693 (ttpp) cc_final: 0.8348 (ttpp) REVERT: q 21 LYS cc_start: 0.8324 (ttmm) cc_final: 0.8118 (mtpp) REVERT: q 23 TYR cc_start: 0.8862 (m-80) cc_final: 0.8634 (m-80) REVERT: q 43 GLN cc_start: 0.8815 (mt0) cc_final: 0.8525 (mt0) REVERT: q 75 TYR cc_start: 0.8838 (t80) cc_final: 0.8157 (t80) REVERT: q 92 LYS cc_start: 0.8827 (tttm) cc_final: 0.8448 (ttmt) REVERT: q 93 ILE cc_start: 0.9357 (mm) cc_final: 0.9143 (mm) REVERT: q 102 LYS cc_start: 0.9234 (mttm) cc_final: 0.8984 (mmtm) REVERT: r 2 TYR cc_start: 0.9013 (p90) cc_final: 0.8531 (p90) REVERT: r 11 GLN cc_start: 0.8603 (mp10) cc_final: 0.8370 (mp10) REVERT: r 37 GLU cc_start: 0.7560 (pt0) cc_final: 0.7113 (pm20) REVERT: r 81 LYS cc_start: 0.8955 (mmtm) cc_final: 0.8314 (mmmm) REVERT: s 6 LYS cc_start: 0.8800 (ptpp) cc_final: 0.8369 (ptpp) REVERT: s 31 GLN cc_start: 0.8986 (mt0) cc_final: 0.8777 (mt0) REVERT: s 35 ILE cc_start: 0.9217 (mt) cc_final: 0.8955 (tt) REVERT: s 40 ASN cc_start: 0.7580 (m-40) cc_final: 0.7177 (m-40) REVERT: s 55 ILE cc_start: 0.9578 (mm) cc_final: 0.9236 (tp) REVERT: s 59 GLU cc_start: 0.9185 (pt0) cc_final: 0.8944 (pt0) REVERT: s 62 ASP cc_start: 0.7769 (p0) cc_final: 0.7508 (p0) REVERT: s 65 ASP cc_start: 0.7703 (t70) cc_final: 0.7381 (t0) REVERT: t 5 GLU cc_start: 0.9077 (tm-30) cc_final: 0.8834 (tm-30) REVERT: t 6 ARG cc_start: 0.8332 (mtm-85) cc_final: 0.8063 (mtm-85) REVERT: t 9 LYS cc_start: 0.9175 (mtpt) cc_final: 0.8759 (mmtt) REVERT: t 39 THR cc_start: 0.8509 (p) cc_final: 0.8306 (t) REVERT: u 5 ARG cc_start: 0.8426 (ptp-110) cc_final: 0.8072 (ptp-110) REVERT: u 17 ASP cc_start: 0.7291 (m-30) cc_final: 0.7090 (m-30) REVERT: u 20 LYS cc_start: 0.8935 (mttm) cc_final: 0.8624 (mtpt) REVERT: u 23 LYS cc_start: 0.8379 (ptmt) cc_final: 0.7781 (ptpp) REVERT: u 39 ASN cc_start: 0.8397 (m110) cc_final: 0.8076 (m-40) REVERT: u 85 ARG cc_start: 0.9085 (ptp-170) cc_final: 0.8842 (ptm-80) REVERT: v 34 LYS cc_start: 0.8356 (mppt) cc_final: 0.7864 (mtmm) REVERT: v 48 MET cc_start: 0.8137 (mmm) cc_final: 0.7891 (mmm) REVERT: v 51 GLN cc_start: 0.8030 (pt0) cc_final: 0.7001 (pt0) REVERT: v 53 LYS cc_start: 0.8972 (mttt) cc_final: 0.8709 (ttmt) REVERT: v 57 TYR cc_start: 0.8659 (m-80) cc_final: 0.8403 (m-80) REVERT: v 62 THR cc_start: 0.8048 (m) cc_final: 0.7776 (p) REVERT: v 83 LYS cc_start: 0.8639 (mttt) cc_final: 0.8436 (mttm) REVERT: v 87 GLN cc_start: 0.7457 (mt0) cc_final: 0.7211 (mt0) REVERT: w 11 ASP cc_start: 0.8061 (t70) cc_final: 0.7766 (t0) REVERT: w 21 ARG cc_start: 0.8880 (mmt-90) cc_final: 0.8475 (mmp-170) REVERT: x 16 ASN cc_start: 0.9004 (t0) cc_final: 0.8793 (t0) REVERT: x 26 ARG cc_start: 0.7415 (ptm160) cc_final: 0.7053 (ptm160) REVERT: x 49 ARG cc_start: 0.8087 (ttt180) cc_final: 0.7784 (mtp85) REVERT: y 42 LEU cc_start: 0.9192 (mt) cc_final: 0.8879 (mp) REVERT: y 45 GLN cc_start: 0.8717 (pt0) cc_final: 0.7982 (pm20) REVERT: y 46 VAL cc_start: 0.9211 (t) cc_final: 0.8638 (p) REVERT: y 52 ARG cc_start: 0.8965 (ttm110) cc_final: 0.8579 (ttm110) REVERT: z 4 ILE cc_start: 0.8999 (tt) cc_final: 0.8599 (tt) REVERT: z 5 LYS cc_start: 0.8454 (mtpp) cc_final: 0.7348 (mtpp) REVERT: z 18 LYS cc_start: 0.9135 (mtpp) cc_final: 0.8841 (mtmm) REVERT: B 4 GLN cc_start: 0.8181 (tp40) cc_final: 0.7450 (tp40) REVERT: B 35 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8388 (mt-10) REVERT: B 36 LYS cc_start: 0.9237 (mmtp) cc_final: 0.8937 (mmtt) REVERT: B 45 ASP cc_start: 0.8248 (t0) cc_final: 0.7974 (t70) REVERT: B 47 TYR cc_start: 0.7555 (m-80) cc_final: 0.6802 (m-80) REVERT: B 48 TYR cc_start: 0.8354 (t80) cc_final: 0.7485 (t80) REVERT: C 48 TYR cc_start: 0.8328 (m-80) cc_final: 0.8106 (m-80) REVERT: D 3 ARG cc_start: 0.8329 (mmp-170) cc_final: 0.8061 (mmt180) REVERT: D 18 PHE cc_start: 0.9053 (t80) cc_final: 0.8761 (t80) REVERT: E 51 LYS cc_start: 0.7928 (tmtt) cc_final: 0.7276 (tmtt) REVERT: F 1 MET cc_start: 0.7488 (ppp) cc_final: 0.7165 (ppp) REVERT: G 22 TRP cc_start: 0.8584 (p-90) cc_final: 0.8021 (p-90) REVERT: G 27 LYS cc_start: 0.7802 (tttp) cc_final: 0.7319 (tppt) REVERT: G 34 ARG cc_start: 0.8911 (mmt-90) cc_final: 0.8320 (mmp80) REVERT: G 38 HIS cc_start: 0.8983 (m170) cc_final: 0.8278 (m-70) REVERT: G 41 ASN cc_start: 0.8969 (t0) cc_final: 0.8622 (m-40) REVERT: G 43 GLU cc_start: 0.9188 (tp30) cc_final: 0.8615 (mp0) REVERT: G 44 LYS cc_start: 0.9118 (mmtt) cc_final: 0.8855 (mmmm) REVERT: G 55 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8453 (mm-30) REVERT: G 56 LEU cc_start: 0.9180 (mt) cc_final: 0.8892 (mt) REVERT: G 57 ASN cc_start: 0.8985 (t0) cc_final: 0.8706 (t0) REVERT: G 68 PHE cc_start: 0.8343 (m-80) cc_final: 0.8084 (m-10) REVERT: G 89 PHE cc_start: 0.8548 (m-80) cc_final: 0.8254 (m-80) REVERT: G 90 PHE cc_start: 0.8173 (p90) cc_final: 0.6813 (p90) REVERT: G 92 ASN cc_start: 0.7030 (p0) cc_final: 0.6681 (p0) REVERT: G 108 GLN cc_start: 0.9067 (pt0) cc_final: 0.8587 (pp30) REVERT: G 125 PHE cc_start: 0.8114 (m-80) cc_final: 0.7030 (m-80) REVERT: G 136 ARG cc_start: 0.9215 (mtt180) cc_final: 0.8460 (ttp80) REVERT: G 173 LYS cc_start: 0.8310 (tptt) cc_final: 0.7808 (tptt) REVERT: G 196 ASP cc_start: 0.7823 (t70) cc_final: 0.7447 (t0) REVERT: G 197 PHE cc_start: 0.7942 (m-80) cc_final: 0.7660 (m-80) REVERT: G 224 ARG cc_start: 0.9376 (mmm160) cc_final: 0.9160 (mmm-85) REVERT: H 5 HIS cc_start: 0.7556 (t-90) cc_final: 0.7191 (t-90) REVERT: H 78 LYS cc_start: 0.9439 (tptp) cc_final: 0.9147 (tptp) REVERT: H 79 LYS cc_start: 0.8987 (tppt) cc_final: 0.8660 (tppt) REVERT: H 125 ARG cc_start: 0.7642 (ptt90) cc_final: 0.7170 (tpt170) REVERT: H 133 MET cc_start: 0.8204 (tmm) cc_final: 0.7993 (tmm) REVERT: H 134 LYS cc_start: 0.7457 (mmtt) cc_final: 0.7214 (mmtm) REVERT: H 195 ILE cc_start: 0.8677 (mt) cc_final: 0.8409 (tp) REVERT: I 12 ARG cc_start: 0.8722 (mtm180) cc_final: 0.8484 (mtm-85) REVERT: I 53 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8814 (tp40) REVERT: I 55 ARG cc_start: 0.8637 (mmp-170) cc_final: 0.8413 (mmm160) REVERT: I 68 GLU cc_start: 0.8667 (tm-30) cc_final: 0.8428 (tm-30) REVERT: I 115 GLN cc_start: 0.7700 (tt0) cc_final: 0.6993 (pt0) REVERT: I 123 MET cc_start: 0.7822 (ttp) cc_final: 0.7581 (ttm) REVERT: I 167 PRO cc_start: 0.7621 (Cg_exo) cc_final: 0.7405 (Cg_endo) REVERT: I 176 LYS cc_start: 0.9064 (pttp) cc_final: 0.8657 (pttm) REVERT: J 11 GLN cc_start: 0.8086 (mp10) cc_final: 0.7760 (mp10) REVERT: J 13 LYS cc_start: 0.8524 (mmtt) cc_final: 0.8290 (mmtt) REVERT: J 21 SER cc_start: 0.9008 (t) cc_final: 0.8767 (t) REVERT: J 24 VAL cc_start: 0.8376 (m) cc_final: 0.8168 (p) REVERT: J 45 VAL cc_start: 0.8721 (m) cc_final: 0.8148 (p) REVERT: J 53 ARG cc_start: 0.8563 (tpp80) cc_final: 0.7776 (tpp-160) REVERT: J 54 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8167 (mm-30) REVERT: J 60 GLN cc_start: 0.8703 (tt0) cc_final: 0.8042 (tp40) REVERT: J 64 GLU cc_start: 0.8733 (mt-10) cc_final: 0.8316 (mt-10) REVERT: J 71 ILE cc_start: 0.8696 (mm) cc_final: 0.8431 (mm) REVERT: J 72 ASN cc_start: 0.8802 (t0) cc_final: 0.8502 (t0) REVERT: J 85 LYS cc_start: 0.8748 (mptt) cc_final: 0.8332 (mmtp) REVERT: J 131 ASN cc_start: 0.7740 (t0) cc_final: 0.6667 (m-40) REVERT: K 13 ASP cc_start: 0.8718 (p0) cc_final: 0.8419 (p0) REVERT: K 14 GLN cc_start: 0.8833 (mp10) cc_final: 0.8621 (mm-40) REVERT: K 33 GLU cc_start: 0.8852 (mp0) cc_final: 0.7305 (tm-30) REVERT: K 37 HIS cc_start: 0.7813 (m-70) cc_final: 0.7492 (m-70) REVERT: K 49 TYR cc_start: 0.8530 (p90) cc_final: 0.8318 (p90) REVERT: K 53 LYS cc_start: 0.9076 (mmpt) cc_final: 0.8802 (pptt) REVERT: K 73 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7807 (tt0) REVERT: L 30 MET cc_start: 0.8417 (tmm) cc_final: 0.7598 (ppp) REVERT: L 41 ILE cc_start: 0.8556 (mt) cc_final: 0.8298 (tt) REVERT: L 83 THR cc_start: 0.7170 (m) cc_final: 0.6664 (p) REVERT: L 102 TRP cc_start: 0.9207 (m-10) cc_final: 0.8765 (m-90) REVERT: L 115 MET cc_start: 0.8447 (ttm) cc_final: 0.7755 (ptm) REVERT: L 129 ASN cc_start: 0.8548 (p0) cc_final: 0.8333 (p0) REVERT: L 136 LYS cc_start: 0.9204 (tptp) cc_final: 0.8591 (tmtt) REVERT: M 15 ASN cc_start: 0.8986 (m-40) cc_final: 0.8731 (m-40) REVERT: M 26 MET cc_start: 0.8675 (ptp) cc_final: 0.8022 (pmm) REVERT: M 49 LYS cc_start: 0.8481 (mttt) cc_final: 0.8255 (mttt) REVERT: M 58 LEU cc_start: 0.8851 (tp) cc_final: 0.8419 (tp) REVERT: M 79 ARG cc_start: 0.8532 (ptm-80) cc_final: 0.8142 (ptm-80) REVERT: M 88 LYS cc_start: 0.8070 (tttt) cc_final: 0.7854 (tptt) REVERT: N 19 PHE cc_start: 0.7242 (m-80) cc_final: 0.6996 (m-10) REVERT: N 40 ARG cc_start: 0.8040 (mtp180) cc_final: 0.7532 (mmm-85) REVERT: N 63 TYR cc_start: 0.6445 (t80) cc_final: 0.6236 (t80) REVERT: N 109 GLN cc_start: 0.8150 (tm-30) cc_final: 0.7689 (tm-30) REVERT: O 9 ARG cc_start: 0.7307 (ttp80) cc_final: 0.6364 (ttt90) REVERT: O 43 PRO cc_start: 0.8532 (Cg_endo) cc_final: 0.8324 (Cg_exo) REVERT: P 37 GLN cc_start: 0.8925 (mm110) cc_final: 0.8670 (tp40) REVERT: P 80 ASN cc_start: 0.7547 (p0) cc_final: 0.7147 (p0) REVERT: P 82 GLU cc_start: 0.8336 (mp0) cc_final: 0.7132 (mp0) REVERT: P 84 MET cc_start: 0.9195 (ttm) cc_final: 0.8922 (ttm) REVERT: Q 66 ILE cc_start: 0.8937 (mt) cc_final: 0.8713 (mp) REVERT: Q 75 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7808 (tm-30) REVERT: Q 109 ARG cc_start: 0.8646 (mmm160) cc_final: 0.8249 (mmm-85) REVERT: R 10 ASP cc_start: 0.7972 (t70) cc_final: 0.6242 (t0) REVERT: R 11 HIS cc_start: 0.8048 (m-70) cc_final: 0.7436 (m-70) REVERT: R 13 HIS cc_start: 0.7947 (m-70) cc_final: 0.7508 (m-70) REVERT: R 43 LYS cc_start: 0.8957 (mtmm) cc_final: 0.8683 (mmtp) REVERT: R 70 ARG cc_start: 0.8740 (ptp90) cc_final: 0.8417 (mtm110) REVERT: R 78 ARG cc_start: 0.7802 (ttp80) cc_final: 0.7318 (tmm-80) REVERT: R 100 ARG cc_start: 0.8421 (mmm160) cc_final: 0.7240 (ttt-90) REVERT: R 102 LYS cc_start: 0.8704 (tttt) cc_final: 0.8328 (tttm) REVERT: S 42 ASN cc_start: 0.9028 (m110) cc_final: 0.8821 (m-40) REVERT: S 61 ASN cc_start: 0.8905 (t0) cc_final: 0.8631 (t0) REVERT: S 80 ARG cc_start: 0.7345 (ptt90) cc_final: 0.6892 (ptt90) REVERT: S 88 MET cc_start: 0.8840 (mmt) cc_final: 0.8240 (mmt) REVERT: T 5 GLU cc_start: 0.8960 (mp0) cc_final: 0.8612 (mp0) REVERT: T 30 LEU cc_start: 0.9379 (tp) cc_final: 0.9168 (tp) REVERT: T 57 ARG cc_start: 0.8949 (ttt-90) cc_final: 0.8645 (ttp80) REVERT: T 66 LEU cc_start: 0.9320 (tp) cc_final: 0.8736 (tp) REVERT: T 77 TYR cc_start: 0.9158 (t80) cc_final: 0.8662 (t80) REVERT: T 81 ILE cc_start: 0.9425 (pt) cc_final: 0.9169 (pt) REVERT: U 13 LYS cc_start: 0.8663 (mmtp) cc_final: 0.8437 (mmtm) REVERT: U 16 PHE cc_start: 0.8398 (t80) cc_final: 0.7297 (t80) REVERT: U 17 TYR cc_start: 0.8170 (m-80) cc_final: 0.7858 (m-80) REVERT: U 35 ARG cc_start: 0.8380 (ptm-80) cc_final: 0.8067 (ptm160) REVERT: U 63 GLN cc_start: 0.8085 (mm110) cc_final: 0.7449 (mm110) REVERT: V 17 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7849 (mt-10) REVERT: V 35 LYS cc_start: 0.8614 (tttt) cc_final: 0.7948 (ttpt) REVERT: V 68 LYS cc_start: 0.9188 (tttp) cc_final: 0.8563 (ttmm) REVERT: V 72 TRP cc_start: 0.8261 (m100) cc_final: 0.7739 (m100) REVERT: W 37 LYS cc_start: 0.8976 (mtpt) cc_final: 0.8654 (mtpp) REVERT: W 39 VAL cc_start: 0.8648 (t) cc_final: 0.8299 (m) REVERT: W 56 ARG cc_start: 0.9203 (mtm-85) cc_final: 0.8822 (ptm160) REVERT: W 58 ILE cc_start: 0.9556 (mm) cc_final: 0.9293 (mt) REVERT: W 63 TYR cc_start: 0.8554 (t80) cc_final: 0.8258 (t80) REVERT: X 20 LYS cc_start: 0.9270 (ttpp) cc_final: 0.8848 (tppt) REVERT: X 40 PHE cc_start: 0.8596 (m-80) cc_final: 0.8234 (m-80) REVERT: X 72 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7872 (tp30) REVERT: Y 26 MET cc_start: 0.8439 (ttt) cc_final: 0.8011 (tpp) REVERT: Y 27 MET cc_start: 0.8749 (tmm) cc_final: 0.8343 (tmm) REVERT: Y 54 GLN cc_start: 0.8599 (tt0) cc_final: 0.7543 (tm-30) REVERT: Y 68 LYS cc_start: 0.8411 (pptt) cc_final: 0.8140 (pptt) REVERT: Y 69 ASN cc_start: 0.7959 (m110) cc_final: 0.7711 (m-40) REVERT: Y 75 LYS cc_start: 0.9303 (mtpt) cc_final: 0.9097 (ttpp) REVERT: Y 81 GLN cc_start: 0.8968 (mm110) cc_final: 0.8622 (mm110) REVERT: Z 33 ARG cc_start: 0.7607 (ptt180) cc_final: 0.7256 (ptt180) REVERT: Z 42 THR cc_start: 0.8551 (m) cc_final: 0.7994 (m) REVERT: a 218 MET cc_start: -0.2589 (mtt) cc_final: -0.3335 (mmt) REVERT: 8 3 LYS cc_start: 0.5792 (mmtm) cc_final: 0.5256 (mmtm) REVERT: 8 99 MET cc_start: 0.5576 (tpp) cc_final: 0.4976 (tpp) REVERT: 8 241 GLU cc_start: 0.8426 (tt0) cc_final: 0.7236 (tm-30) REVERT: 8 324 PHE cc_start: 0.8917 (m-80) cc_final: 0.8713 (m-80) outliers start: 25 outliers final: 6 residues processed: 2345 average time/residue: 1.5355 time to fit residues: 6022.1930 Evaluate side-chains 1905 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1894 time to evaluate : 6.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 58 ASN Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain Q residue 75 GLU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain V residue 17 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 922 optimal weight: 10.0000 chunk 828 optimal weight: 10.0000 chunk 459 optimal weight: 20.0000 chunk 282 optimal weight: 9.9990 chunk 558 optimal weight: 4.9990 chunk 442 optimal weight: 5.9990 chunk 856 optimal weight: 10.0000 chunk 331 optimal weight: 4.9990 chunk 520 optimal weight: 10.0000 chunk 637 optimal weight: 10.0000 chunk 992 optimal weight: 9.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 36 ASN b 69 ASN b 89 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 199 HIS c 32 ASN c 130 GLN c 150 GLN d 41 GLN ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 22 ASN f 44 HIS ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN i 11 GLN i 33 ASN j 58 ASN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 80 HIS k 82 ASN m 22 GLN n 3 HIS n 16 HIS n 18 GLN n 62 ASN n 81 ASN n 107 ASN o 104 GLN q 19 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 HIS s 7 HIS s 9 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 44 HIS u 53 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 78 GLN w 42 HIS x 5 GLN x 16 ASN y 20 ASN B 18 HIS C 45 HIS ** F 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS G 202 ASN H 122 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 HIS I 40 HIS I 70 GLN I 88 ASN I 135 GLN I 163 GLN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN J 121 ASN ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN M 3 GLN M 66 GLN N 4 GLN ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 GLN O 20 GLN O 58 ASN ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 117 HIS Q 19 ASN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN T 27 GLN T 37 HIS U 26 ASN U 63 GLN V 30 HIS W 18 GLN X 13 HIS X 56 HIS Y 51 ASN Y 69 ASN Y 81 GLN a 47 ASN a 160 GLN a 168 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 356 ASN Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.2311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.130 166134 Z= 0.373 Angle : 0.770 13.828 248151 Z= 0.395 Chirality : 0.043 0.330 31687 Planarity : 0.006 0.083 13592 Dihedral : 22.780 179.378 82195 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 22.35 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.71 % Favored : 90.05 % Rotamer: Outliers : 5.12 % Allowed : 17.95 % Favored : 76.93 % 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: -3.52 (0.09), residues: 6281 helix: -1.74 (0.10), residues: 1936 sheet: -2.40 (0.15), residues: 1015 loop : -2.72 (0.10), residues: 3330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP e 96 HIS 0.025 0.002 HIS d 165 PHE 0.027 0.003 PHE R 62 TYR 0.025 0.002 TYR 8 332 ARG 0.018 0.001 ARG n 118 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2189 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1922 time to evaluate : 6.495 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: b 25 LYS cc_start: 0.8502 (mttt) cc_final: 0.7993 (mptt) REVERT: b 35 LYS cc_start: 0.8825 (pttt) cc_final: 0.8356 (ptpp) REVERT: b 57 HIS cc_start: 0.8354 (t-90) cc_final: 0.8054 (t-90) REVERT: c 128 ARG cc_start: 0.8437 (mtm-85) cc_final: 0.8118 (mtp85) REVERT: c 131 ASP cc_start: 0.7849 (t70) cc_final: 0.7407 (t70) REVERT: c 148 GLN cc_start: 0.8633 (mp10) cc_final: 0.8344 (mp10) REVERT: c 169 ARG cc_start: 0.7932 (ttt180) cc_final: 0.7721 (ttt180) REVERT: c 201 LEU cc_start: 0.8915 (mt) cc_final: 0.8707 (mt) REVERT: c 204 LYS cc_start: 0.8500 (ptpt) cc_final: 0.7844 (ptmm) REVERT: d 3 LEU cc_start: 0.9110 (mt) cc_final: 0.8891 (mp) REVERT: d 24 ASN cc_start: 0.7969 (t0) cc_final: 0.7685 (t0) REVERT: d 46 GLN cc_start: 0.8944 (mp10) cc_final: 0.8330 (mp10) REVERT: d 100 MET cc_start: 0.9191 (OUTLIER) cc_final: 0.8906 (mtm) REVERT: d 115 GLN cc_start: 0.8112 (mt0) cc_final: 0.7899 (mt0) REVERT: d 145 ASP cc_start: 0.6779 (t0) cc_final: 0.6404 (t0) REVERT: d 166 LYS cc_start: 0.8170 (mttt) cc_final: 0.7689 (mmmt) REVERT: d 168 ASP cc_start: 0.8792 (t70) cc_final: 0.8339 (t0) REVERT: d 184 ASP cc_start: 0.8515 (m-30) cc_final: 0.8153 (m-30) REVERT: d 195 GLN cc_start: 0.9095 (mt0) cc_final: 0.8794 (mt0) REVERT: e 14 LYS cc_start: 0.9392 (tttp) cc_final: 0.9152 (tppt) REVERT: e 31 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7682 (mm-30) REVERT: e 37 MET cc_start: 0.7877 (OUTLIER) cc_final: 0.7537 (mtm) REVERT: e 89 THR cc_start: 0.9192 (m) cc_final: 0.8691 (p) REVERT: e 97 GLU cc_start: 0.8888 (tp30) cc_final: 0.8653 (tp30) REVERT: e 99 PHE cc_start: 0.9323 (t80) cc_final: 0.9030 (t80) REVERT: e 100 GLU cc_start: 0.9284 (tt0) cc_final: 0.8916 (tp30) REVERT: e 109 ARG cc_start: 0.8769 (mtp85) cc_final: 0.7989 (tpp80) REVERT: e 137 PHE cc_start: 0.8744 (m-10) cc_final: 0.8505 (m-10) REVERT: e 139 GLU cc_start: 0.8982 (mp0) cc_final: 0.8541 (mp0) REVERT: e 156 THR cc_start: 0.8107 (OUTLIER) cc_final: 0.7751 (p) REVERT: f 80 GLU cc_start: 0.9150 (tm-30) cc_final: 0.8871 (tm-30) REVERT: f 103 ASN cc_start: 0.7986 (m-40) cc_final: 0.7785 (m-40) REVERT: f 106 LEU cc_start: 0.7711 (mp) cc_final: 0.7376 (mp) REVERT: f 136 ASP cc_start: 0.8672 (t70) cc_final: 0.8232 (t70) REVERT: f 138 GLN cc_start: 0.8828 (tm-30) cc_final: 0.8531 (tm-30) REVERT: f 150 TYR cc_start: 0.7644 (m-80) cc_final: 0.7333 (m-80) REVERT: f 151 ARG cc_start: 0.8444 (mtp85) cc_final: 0.8214 (ttm170) REVERT: g 17 ASP cc_start: 0.7555 (m-30) cc_final: 0.7291 (m-30) REVERT: g 25 TYR cc_start: 0.8612 (t80) cc_final: 0.8374 (t80) REVERT: g 29 PHE cc_start: 0.8273 (t80) cc_final: 0.7642 (t80) REVERT: g 40 THR cc_start: 0.8807 (OUTLIER) cc_final: 0.7875 (t) REVERT: g 43 ASN cc_start: 0.8033 (m-40) cc_final: 0.7580 (m-40) REVERT: h 1 MET cc_start: 0.7378 (tpt) cc_final: 0.6925 (tpt) REVERT: h 34 THR cc_start: 0.8585 (p) cc_final: 0.8295 (p) REVERT: j 74 TYR cc_start: 0.8151 (m-80) cc_final: 0.7726 (m-80) REVERT: j 91 GLU cc_start: 0.8299 (tm-30) cc_final: 0.7326 (tm-30) REVERT: j 140 LEU cc_start: 0.8309 (tp) cc_final: 0.8094 (tt) REVERT: k 18 ARG cc_start: 0.8527 (tpp80) cc_final: 0.8211 (tpp80) REVERT: k 43 ILE cc_start: 0.9245 (mt) cc_final: 0.9037 (mp) REVERT: k 45 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7099 (tm-30) REVERT: k 53 LYS cc_start: 0.8136 (mmtm) cc_final: 0.7936 (mmtt) REVERT: k 98 ARG cc_start: 0.7823 (mtt90) cc_final: 0.7240 (mtt90) REVERT: k 106 GLU cc_start: 0.8558 (pp20) cc_final: 0.7596 (pp20) REVERT: k 121 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7339 (mt-10) REVERT: l 59 ARG cc_start: 0.8143 (mtp180) cc_final: 0.7802 (mtp85) REVERT: m 8 LYS cc_start: 0.8675 (mtmt) cc_final: 0.8401 (mttp) REVERT: m 38 ARG cc_start: 0.8526 (ttm-80) cc_final: 0.8007 (ttm-80) REVERT: m 97 GLN cc_start: 0.8549 (mt0) cc_final: 0.8170 (mt0) REVERT: m 100 LYS cc_start: 0.8660 (tptp) cc_final: 0.8398 (tptm) REVERT: m 102 LEU cc_start: 0.9394 (mt) cc_final: 0.9082 (mp) REVERT: m 110 GLU cc_start: 0.8856 (tm-30) cc_final: 0.8655 (tm-30) REVERT: m 111 GLU cc_start: 0.9081 (tp30) cc_final: 0.8827 (tp30) REVERT: n 45 ARG cc_start: 0.8945 (mtm180) cc_final: 0.8622 (mtm-85) REVERT: n 65 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9013 (mp) REVERT: n 67 PHE cc_start: 0.9140 (t80) cc_final: 0.8656 (t80) REVERT: n 102 PHE cc_start: 0.8601 (m-80) cc_final: 0.7836 (m-10) REVERT: n 106 ASP cc_start: 0.8601 (p0) cc_final: 0.8265 (p0) REVERT: n 107 ASN cc_start: 0.8773 (t0) cc_final: 0.8459 (t0) REVERT: o 17 LYS cc_start: 0.8885 (tptt) cc_final: 0.8548 (tptt) REVERT: o 19 GLN cc_start: 0.9262 (tm-30) cc_final: 0.8974 (tm-30) REVERT: o 34 HIS cc_start: 0.7613 (m-70) cc_final: 0.7253 (m-70) REVERT: o 62 LEU cc_start: 0.8740 (mt) cc_final: 0.8480 (mt) REVERT: o 63 LYS cc_start: 0.8465 (tttm) cc_final: 0.8227 (ttmm) REVERT: o 68 LYS cc_start: 0.8384 (mttt) cc_final: 0.7892 (mttp) REVERT: p 6 GLN cc_start: 0.8539 (tt0) cc_final: 0.8311 (tt0) REVERT: p 7 LEU cc_start: 0.8937 (tp) cc_final: 0.8735 (tt) REVERT: p 86 LYS cc_start: 0.9001 (mmtm) cc_final: 0.8799 (mmtm) REVERT: p 95 LYS cc_start: 0.8975 (mmtm) cc_final: 0.8677 (mmtm) REVERT: p 111 GLU cc_start: 0.8158 (tp30) cc_final: 0.7821 (tp30) REVERT: q 18 LYS cc_start: 0.8804 (ttpp) cc_final: 0.8508 (ttpp) REVERT: q 75 TYR cc_start: 0.8817 (t80) cc_final: 0.8202 (t80) REVERT: q 102 LYS cc_start: 0.9267 (mttm) cc_final: 0.8985 (mmtm) REVERT: r 2 TYR cc_start: 0.8677 (p90) cc_final: 0.8245 (p90) REVERT: r 11 GLN cc_start: 0.8950 (mp10) cc_final: 0.8695 (mp10) REVERT: r 81 LYS cc_start: 0.9230 (mmtm) cc_final: 0.8657 (mmmm) REVERT: s 35 ILE cc_start: 0.9322 (mt) cc_final: 0.9098 (tt) REVERT: s 40 ASN cc_start: 0.7546 (m-40) cc_final: 0.7131 (m-40) REVERT: s 55 ILE cc_start: 0.9627 (mm) cc_final: 0.9334 (tp) REVERT: s 59 GLU cc_start: 0.9231 (pt0) cc_final: 0.8507 (pp20) REVERT: s 61 ASN cc_start: 0.7811 (m-40) cc_final: 0.7562 (m-40) REVERT: s 62 ASP cc_start: 0.8301 (p0) cc_final: 0.7616 (p0) REVERT: t 6 ARG cc_start: 0.8349 (mtm-85) cc_final: 0.8073 (mtm-85) REVERT: t 9 LYS cc_start: 0.9041 (mtpt) cc_final: 0.8833 (mmtt) REVERT: u 23 LYS cc_start: 0.8014 (ptmt) cc_final: 0.7699 (ptpp) REVERT: u 39 ASN cc_start: 0.8580 (m110) cc_final: 0.8266 (m-40) REVERT: u 95 PHE cc_start: 0.9067 (m-10) cc_final: 0.8848 (m-10) REVERT: u 100 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7799 (mm-30) REVERT: v 51 GLN cc_start: 0.8284 (pt0) cc_final: 0.8023 (pt0) REVERT: v 53 LYS cc_start: 0.8857 (mttt) cc_final: 0.8616 (ttmt) REVERT: v 57 TYR cc_start: 0.8569 (m-80) cc_final: 0.7978 (m-80) REVERT: v 83 LYS cc_start: 0.8886 (mttt) cc_final: 0.8652 (mttm) REVERT: v 87 GLN cc_start: 0.7437 (mt0) cc_final: 0.7184 (mt0) REVERT: w 21 ARG cc_start: 0.8940 (mmt-90) cc_final: 0.8678 (mmp-170) REVERT: x 9 LYS cc_start: 0.8146 (mttp) cc_final: 0.7824 (mttp) REVERT: x 10 ARG cc_start: 0.8216 (ttp-170) cc_final: 0.7729 (ptp-170) REVERT: x 26 ARG cc_start: 0.6856 (ptm160) cc_final: 0.6608 (ptm160) REVERT: x 49 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7839 (mtp85) REVERT: x 75 GLU cc_start: 0.7780 (tp30) cc_final: 0.7379 (tp30) REVERT: y 31 GLN cc_start: 0.8841 (mm-40) cc_final: 0.8616 (mm-40) REVERT: y 42 LEU cc_start: 0.9054 (mt) cc_final: 0.8751 (mt) REVERT: y 45 GLN cc_start: 0.8705 (pt0) cc_final: 0.8027 (pp30) REVERT: y 52 ARG cc_start: 0.8799 (ttm110) cc_final: 0.8477 (ttm110) REVERT: z 18 LYS cc_start: 0.8974 (mtpp) cc_final: 0.8647 (mtmt) REVERT: B 4 GLN cc_start: 0.8194 (tp40) cc_final: 0.7697 (tp40) REVERT: B 36 LYS cc_start: 0.9231 (mmtp) cc_final: 0.8945 (mmtt) REVERT: B 45 ASP cc_start: 0.8344 (t0) cc_final: 0.8041 (t70) REVERT: B 47 TYR cc_start: 0.7792 (m-80) cc_final: 0.7018 (m-80) REVERT: C 19 PHE cc_start: 0.8540 (p90) cc_final: 0.8196 (p90) REVERT: E 28 LEU cc_start: 0.8667 (tp) cc_final: 0.8465 (tp) REVERT: F 1 MET cc_start: 0.7913 (ppp) cc_final: 0.7416 (ppp) REVERT: F 2 LYS cc_start: 0.7873 (OUTLIER) cc_final: 0.7230 (mmmt) REVERT: G 22 TRP cc_start: 0.8584 (p-90) cc_final: 0.7530 (p-90) REVERT: G 38 HIS cc_start: 0.9210 (m-70) cc_final: 0.8568 (m-70) REVERT: G 43 GLU cc_start: 0.9239 (tp30) cc_final: 0.8909 (tm-30) REVERT: G 68 PHE cc_start: 0.8457 (m-80) cc_final: 0.8255 (m-10) REVERT: G 89 PHE cc_start: 0.8724 (m-80) cc_final: 0.8414 (m-80) REVERT: G 90 PHE cc_start: 0.8235 (p90) cc_final: 0.7383 (p90) REVERT: G 108 GLN cc_start: 0.8865 (pt0) cc_final: 0.8361 (pp30) REVERT: G 125 PHE cc_start: 0.8057 (m-80) cc_final: 0.7404 (m-80) REVERT: G 173 LYS cc_start: 0.8489 (tptt) cc_final: 0.8235 (tptt) REVERT: H 5 HIS cc_start: 0.7004 (t-90) cc_final: 0.6375 (t-90) REVERT: H 57 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7599 (pm20) REVERT: H 79 LYS cc_start: 0.9058 (tppt) cc_final: 0.8676 (tppt) REVERT: H 87 ARG cc_start: 0.7677 (tmm-80) cc_final: 0.7348 (ttt-90) REVERT: H 125 ARG cc_start: 0.7721 (ptt90) cc_final: 0.7188 (tpt170) REVERT: H 133 MET cc_start: 0.8365 (tmm) cc_final: 0.7952 (tmm) REVERT: H 163 ARG cc_start: 0.5820 (mtt180) cc_final: 0.5379 (mtt90) REVERT: H 195 ILE cc_start: 0.8587 (mt) cc_final: 0.8311 (tp) REVERT: I 13 ARG cc_start: 0.8898 (tpp-160) cc_final: 0.8587 (tpp80) REVERT: I 53 GLN cc_start: 0.9074 (mm-40) cc_final: 0.8647 (tp40) REVERT: I 68 GLU cc_start: 0.8662 (tm-30) cc_final: 0.8420 (tm-30) REVERT: I 115 GLN cc_start: 0.7841 (OUTLIER) cc_final: 0.7502 (pt0) REVERT: I 181 PHE cc_start: 0.7730 (t80) cc_final: 0.7432 (t80) REVERT: J 53 ARG cc_start: 0.8503 (tpp80) cc_final: 0.7650 (tpp-160) REVERT: J 60 GLN cc_start: 0.8897 (tt0) cc_final: 0.8654 (tp40) REVERT: J 81 GLN cc_start: 0.8556 (mm-40) cc_final: 0.8307 (mm110) REVERT: J 85 LYS cc_start: 0.8545 (mptt) cc_final: 0.8176 (mmmt) REVERT: J 96 GLN cc_start: 0.8985 (tp40) cc_final: 0.8592 (tp40) REVERT: J 131 ASN cc_start: 0.7856 (t0) cc_final: 0.6327 (m-40) REVERT: J 134 ASN cc_start: 0.7328 (t0) cc_final: 0.6959 (t0) REVERT: J 163 ILE cc_start: 0.8795 (mt) cc_final: 0.8417 (tt) REVERT: K 25 TYR cc_start: 0.8487 (m-80) cc_final: 0.8203 (m-80) REVERT: K 52 ASN cc_start: 0.9092 (p0) cc_final: 0.8859 (p0) REVERT: K 73 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7752 (tt0) REVERT: K 87 SER cc_start: 0.9028 (m) cc_final: 0.8652 (m) REVERT: L 30 MET cc_start: 0.8308 (tmm) cc_final: 0.8094 (ppp) REVERT: L 46 LEU cc_start: 0.9374 (tp) cc_final: 0.8781 (tp) REVERT: L 102 TRP cc_start: 0.9269 (m-10) cc_final: 0.9057 (m-90) REVERT: L 115 MET cc_start: 0.8342 (ttm) cc_final: 0.7513 (ptm) REVERT: L 147 ASN cc_start: 0.8570 (t160) cc_final: 0.8100 (t0) REVERT: M 15 ASN cc_start: 0.8771 (m-40) cc_final: 0.8393 (m-40) REVERT: M 26 MET cc_start: 0.8837 (ptp) cc_final: 0.7990 (pmm) REVERT: M 44 PHE cc_start: 0.8108 (m-80) cc_final: 0.7627 (m-10) REVERT: M 58 LEU cc_start: 0.9119 (tp) cc_final: 0.8770 (tp) REVERT: M 65 PHE cc_start: 0.8493 (t80) cc_final: 0.8190 (t80) REVERT: M 79 ARG cc_start: 0.8480 (ptm-80) cc_final: 0.8273 (ptm-80) REVERT: N 40 ARG cc_start: 0.8189 (mtp180) cc_final: 0.7490 (mmm-85) REVERT: N 45 MET cc_start: 0.7901 (tmm) cc_final: 0.7564 (tmm) REVERT: N 51 LEU cc_start: 0.9189 (tp) cc_final: 0.8883 (tp) REVERT: N 63 TYR cc_start: 0.6254 (t80) cc_final: 0.6050 (t80) REVERT: N 84 ARG cc_start: 0.8744 (mmm-85) cc_final: 0.8499 (mtp180) REVERT: N 109 GLN cc_start: 0.8004 (tm-30) cc_final: 0.7544 (tm-30) REVERT: N 118 ARG cc_start: 0.7988 (mtm110) cc_final: 0.7304 (mtm110) REVERT: O 9 ARG cc_start: 0.7168 (ttp80) cc_final: 0.6958 (ptm160) REVERT: O 16 ARG cc_start: 0.7843 (mmt180) cc_final: 0.7625 (mmt180) REVERT: O 62 ARG cc_start: 0.6893 (tpp80) cc_final: 0.6172 (tpp80) REVERT: P 68 ARG cc_start: 0.9301 (mtp180) cc_final: 0.8450 (mtp180) REVERT: P 79 LYS cc_start: 0.9033 (mmtm) cc_final: 0.8801 (mmtm) REVERT: P 84 MET cc_start: 0.9273 (ttm) cc_final: 0.9005 (ttm) REVERT: P 97 ARG cc_start: 0.8223 (mtm110) cc_final: 0.7786 (mtm-85) REVERT: Q 65 TYR cc_start: 0.8842 (t80) cc_final: 0.8513 (t80) REVERT: Q 66 ILE cc_start: 0.9099 (mt) cc_final: 0.8857 (mp) REVERT: Q 76 HIS cc_start: 0.6890 (m-70) cc_final: 0.6460 (m-70) REVERT: R 10 ASP cc_start: 0.8155 (t70) cc_final: 0.6641 (t0) REVERT: R 11 HIS cc_start: 0.8253 (m-70) cc_final: 0.7784 (m-70) REVERT: R 12 LYS cc_start: 0.9343 (mmmt) cc_final: 0.8977 (mmmm) REVERT: R 13 HIS cc_start: 0.7695 (m-70) cc_final: 0.6993 (m-70) REVERT: R 41 ASP cc_start: 0.8504 (t70) cc_final: 0.7889 (t0) REVERT: R 70 ARG cc_start: 0.8764 (ptp90) cc_final: 0.8208 (mtp85) REVERT: R 80 MET cc_start: 0.8405 (mtm) cc_final: 0.8083 (mtt) REVERT: R 100 ARG cc_start: 0.8467 (mmm160) cc_final: 0.7843 (mtp180) REVERT: R 102 LYS cc_start: 0.8787 (tttt) cc_final: 0.8499 (tttm) REVERT: S 61 ASN cc_start: 0.8969 (t0) cc_final: 0.8658 (t0) REVERT: S 80 ARG cc_start: 0.7153 (ptt90) cc_final: 0.6461 (ptt-90) REVERT: T 5 GLU cc_start: 0.8984 (mp0) cc_final: 0.8704 (mp0) REVERT: T 47 LYS cc_start: 0.8027 (mmmt) cc_final: 0.7782 (mtpp) REVERT: T 61 GLN cc_start: 0.8912 (tm-30) cc_final: 0.8694 (tm-30) REVERT: T 77 TYR cc_start: 0.9099 (t80) cc_final: 0.8652 (t80) REVERT: U 13 LYS cc_start: 0.8446 (mmtp) cc_final: 0.8226 (mmtm) REVERT: U 17 TYR cc_start: 0.8135 (m-80) cc_final: 0.7892 (m-80) REVERT: U 18 GLN cc_start: 0.8338 (mt0) cc_final: 0.8086 (mp10) REVERT: V 4 ILE cc_start: 0.8408 (pt) cc_final: 0.7635 (pt) REVERT: V 35 LYS cc_start: 0.8561 (tttt) cc_final: 0.7915 (ttpt) REVERT: V 68 LYS cc_start: 0.9267 (tttp) cc_final: 0.8614 (ttmm) REVERT: V 72 TRP cc_start: 0.8153 (m100) cc_final: 0.7635 (m100) REVERT: W 37 LYS cc_start: 0.9184 (mtpt) cc_final: 0.8661 (mtpp) REVERT: W 42 ARG cc_start: 0.8966 (ptm-80) cc_final: 0.8653 (ptm-80) REVERT: W 47 ARG cc_start: 0.6767 (mmt-90) cc_final: 0.6544 (mpt180) REVERT: W 53 GLN cc_start: 0.8930 (tt0) cc_final: 0.8424 (tp40) REVERT: W 60 ARG cc_start: 0.8371 (mtm110) cc_final: 0.8122 (mtm110) REVERT: W 63 TYR cc_start: 0.8786 (t80) cc_final: 0.8428 (t80) REVERT: W 64 LEU cc_start: 0.9593 (mm) cc_final: 0.9386 (mm) REVERT: X 20 LYS cc_start: 0.9287 (ttpp) cc_final: 0.9015 (tppt) REVERT: X 31 ARG cc_start: 0.8787 (ttm-80) cc_final: 0.8315 (ttm170) REVERT: X 36 ARG cc_start: 0.8504 (mtm110) cc_final: 0.7750 (ptp90) REVERT: Y 17 ARG cc_start: 0.8964 (ttm-80) cc_final: 0.8745 (ttm-80) REVERT: Y 26 MET cc_start: 0.8432 (ttt) cc_final: 0.8097 (tpp) REVERT: Y 27 MET cc_start: 0.8765 (tmm) cc_final: 0.8123 (tmm) REVERT: Y 28 ARG cc_start: 0.8046 (mtm-85) cc_final: 0.7636 (mtm-85) REVERT: Y 51 ASN cc_start: 0.8133 (t0) cc_final: 0.7587 (t0) REVERT: Y 52 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7733 (mm-30) REVERT: Y 54 GLN cc_start: 0.8639 (tt0) cc_final: 0.8233 (tm-30) REVERT: Y 84 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8067 (pttm) REVERT: a 218 MET cc_start: -0.2418 (mtt) cc_final: -0.3170 (mmm) REVERT: 8 3 LYS cc_start: 0.5833 (mmtm) cc_final: 0.5266 (mmtm) REVERT: 8 99 MET cc_start: 0.5622 (tpp) cc_final: 0.5033 (tpp) REVERT: 8 140 MET cc_start: 0.7069 (mmm) cc_final: 0.6777 (mpp) REVERT: 8 352 MET cc_start: 0.9794 (tpt) cc_final: 0.9439 (tmm) outliers start: 267 outliers final: 169 residues processed: 2023 average time/residue: 1.4712 time to fit residues: 5043.4234 Evaluate side-chains 1943 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1766 time to evaluate : 6.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 93 VAL Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 187 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 108 ILE Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 32 LEU Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 25 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 178 GLU Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 21 SER Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 239 VAL Chi-restraints excluded: chain 8 residue 262 PHE Chi-restraints excluded: chain 8 residue 359 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 551 optimal weight: 8.9990 chunk 308 optimal weight: 0.9980 chunk 826 optimal weight: 10.0000 chunk 675 optimal weight: 9.9990 chunk 273 optimal weight: 9.9990 chunk 994 optimal weight: 10.0000 chunk 1074 optimal weight: 4.9990 chunk 885 optimal weight: 10.0000 chunk 986 optimal weight: 10.0000 chunk 338 optimal weight: 30.0000 chunk 797 optimal weight: 10.0000 overall best weight: 6.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 127 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 150 GLN ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN f 29 ASN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 HIS f 63 GLN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 110 HIS g 18 GLN g 66 ASN i 93 ASN ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN l 38 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 71 ASN r 18 GLN r 82 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN C 45 HIS F 33 HIS F 35 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 ASN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 51 GLN R 99 GLN T 19 ASN U 40 ASN X 13 HIS ** X 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.135 166134 Z= 0.349 Angle : 0.732 14.761 248151 Z= 0.377 Chirality : 0.041 0.304 31687 Planarity : 0.006 0.073 13592 Dihedral : 23.153 178.990 82182 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 21.81 Ramachandran Plot: Outliers : 0.22 % Allowed : 10.68 % Favored : 89.09 % Rotamer: Outliers : 6.79 % Allowed : 20.46 % Favored : 72.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.99 (0.10), residues: 6281 helix: -1.07 (0.11), residues: 1956 sheet: -2.12 (0.15), residues: 1019 loop : -2.55 (0.10), residues: 3306 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP d 78 HIS 0.031 0.002 HIS j 80 PHE 0.033 0.003 PHE C 38 TYR 0.038 0.002 TYR 8 332 ARG 0.017 0.001 ARG P 105 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2247 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1893 time to evaluate : 5.730 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 22 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8233 (mp0) REVERT: b 25 LYS cc_start: 0.8491 (mttt) cc_final: 0.8023 (mptt) REVERT: b 35 LYS cc_start: 0.8965 (pttt) cc_final: 0.8342 (ptpp) REVERT: b 57 HIS cc_start: 0.8339 (t-90) cc_final: 0.8130 (t-90) REVERT: b 59 GLN cc_start: 0.8887 (OUTLIER) cc_final: 0.8555 (pt0) REVERT: b 114 GLN cc_start: 0.8512 (mm-40) cc_final: 0.8300 (mm-40) REVERT: c 49 GLN cc_start: 0.8650 (tt0) cc_final: 0.8443 (tt0) REVERT: c 128 ARG cc_start: 0.8387 (mtm-85) cc_final: 0.8120 (mtp85) REVERT: c 131 ASP cc_start: 0.7924 (t70) cc_final: 0.7469 (t70) REVERT: c 204 LYS cc_start: 0.8798 (ptpt) cc_final: 0.8105 (ptmm) REVERT: d 24 ASN cc_start: 0.8232 (t0) cc_final: 0.7782 (t0) REVERT: d 46 GLN cc_start: 0.8931 (mp10) cc_final: 0.8474 (mp10) REVERT: d 100 MET cc_start: 0.9104 (OUTLIER) cc_final: 0.8749 (mtm) REVERT: d 145 ASP cc_start: 0.6701 (t0) cc_final: 0.6293 (t0) REVERT: d 149 ILE cc_start: 0.8058 (OUTLIER) cc_final: 0.6252 (tp) REVERT: d 163 ASN cc_start: 0.8666 (t0) cc_final: 0.8426 (t0) REVERT: d 166 LYS cc_start: 0.8212 (mttt) cc_final: 0.7724 (mmmt) REVERT: d 168 ASP cc_start: 0.8877 (t70) cc_final: 0.8389 (t0) REVERT: d 184 ASP cc_start: 0.8479 (m-30) cc_final: 0.8052 (m-30) REVERT: d 195 GLN cc_start: 0.9058 (mt0) cc_final: 0.8813 (mt0) REVERT: e 14 LYS cc_start: 0.9554 (tttp) cc_final: 0.9182 (tppt) REVERT: e 31 GLU cc_start: 0.8452 (mm-30) cc_final: 0.8234 (mm-30) REVERT: e 89 THR cc_start: 0.9146 (m) cc_final: 0.8803 (p) REVERT: e 99 PHE cc_start: 0.9382 (t80) cc_final: 0.9163 (t80) REVERT: e 100 GLU cc_start: 0.9373 (tt0) cc_final: 0.8919 (tp30) REVERT: e 109 ARG cc_start: 0.8856 (mtp85) cc_final: 0.8468 (mtp180) REVERT: e 128 SER cc_start: 0.9192 (m) cc_final: 0.8773 (p) REVERT: e 137 PHE cc_start: 0.8765 (m-10) cc_final: 0.8542 (m-10) REVERT: e 139 GLU cc_start: 0.9020 (mp0) cc_final: 0.8538 (mp0) REVERT: f 136 ASP cc_start: 0.8613 (t70) cc_final: 0.8262 (t70) REVERT: f 138 GLN cc_start: 0.8855 (tm-30) cc_final: 0.8467 (tm-30) REVERT: f 142 GLN cc_start: 0.9167 (tp40) cc_final: 0.8604 (tp-100) REVERT: f 148 ARG cc_start: 0.8905 (mtp180) cc_final: 0.8702 (mtp85) REVERT: f 150 TYR cc_start: 0.7741 (m-80) cc_final: 0.6972 (m-80) REVERT: g 25 TYR cc_start: 0.8738 (t80) cc_final: 0.8459 (t80) REVERT: g 29 PHE cc_start: 0.8339 (t80) cc_final: 0.7724 (t80) REVERT: g 87 GLU cc_start: 0.7513 (OUTLIER) cc_final: 0.6933 (pm20) REVERT: h 6 GLN cc_start: 0.8674 (pp30) cc_final: 0.7744 (pp30) REVERT: h 34 THR cc_start: 0.8795 (p) cc_final: 0.8476 (p) REVERT: i 78 LEU cc_start: 0.9502 (tt) cc_final: 0.9187 (mt) REVERT: i 93 ASN cc_start: 0.9424 (m-40) cc_final: 0.9214 (p0) REVERT: i 102 ARG cc_start: 0.8362 (tpt-90) cc_final: 0.8097 (tpt-90) REVERT: i 129 GLU cc_start: 0.9196 (pp20) cc_final: 0.8996 (pp20) REVERT: j 45 THR cc_start: 0.9413 (m) cc_final: 0.9091 (p) REVERT: j 74 TYR cc_start: 0.8178 (m-80) cc_final: 0.7826 (m-80) REVERT: j 91 GLU cc_start: 0.8346 (tm-30) cc_final: 0.7864 (tm-30) REVERT: j 98 GLU cc_start: 0.9269 (OUTLIER) cc_final: 0.8872 (mt-10) REVERT: j 106 LYS cc_start: 0.8693 (mtpp) cc_final: 0.8350 (mmmt) REVERT: j 119 PHE cc_start: 0.8993 (t80) cc_final: 0.8281 (t80) REVERT: k 1 MET cc_start: 0.7769 (mtt) cc_final: 0.7431 (mtt) REVERT: k 5 GLN cc_start: 0.8550 (mp10) cc_final: 0.7887 (mp10) REVERT: k 18 ARG cc_start: 0.8507 (tpp80) cc_final: 0.8301 (tpp80) REVERT: k 45 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7541 (tm-30) REVERT: k 98 ARG cc_start: 0.7741 (mtt90) cc_final: 0.7227 (mtt90) REVERT: k 106 GLU cc_start: 0.8663 (pp20) cc_final: 0.7661 (pp20) REVERT: l 14 LYS cc_start: 0.8780 (tppp) cc_final: 0.8506 (mmmt) REVERT: m 38 ARG cc_start: 0.8487 (ttm-80) cc_final: 0.8243 (ttm170) REVERT: m 97 GLN cc_start: 0.8566 (mt0) cc_final: 0.8270 (mt0) REVERT: m 100 LYS cc_start: 0.8771 (tptp) cc_final: 0.8482 (tptp) REVERT: m 102 LEU cc_start: 0.9388 (mt) cc_final: 0.9128 (mp) REVERT: m 106 ASP cc_start: 0.8018 (p0) cc_final: 0.7545 (p0) REVERT: m 111 GLU cc_start: 0.9144 (tp30) cc_final: 0.8850 (tp30) REVERT: m 124 LEU cc_start: 0.8645 (mp) cc_final: 0.8305 (tp) REVERT: n 45 ARG cc_start: 0.9006 (mtm180) cc_final: 0.8779 (mtm-85) REVERT: n 65 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.8991 (mp) REVERT: n 74 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7502 (tm-30) REVERT: n 75 ILE cc_start: 0.9053 (mm) cc_final: 0.8679 (mm) REVERT: n 102 PHE cc_start: 0.8749 (m-80) cc_final: 0.8045 (m-80) REVERT: n 106 ASP cc_start: 0.8654 (p0) cc_final: 0.8073 (p0) REVERT: n 107 ASN cc_start: 0.8866 (t0) cc_final: 0.8479 (t0) REVERT: o 19 GLN cc_start: 0.9358 (tm-30) cc_final: 0.9012 (tm-30) REVERT: o 33 ARG cc_start: 0.7657 (ttm170) cc_final: 0.7120 (tpp80) REVERT: o 39 VAL cc_start: 0.9183 (t) cc_final: 0.8789 (p) REVERT: o 62 LEU cc_start: 0.8778 (mt) cc_final: 0.8460 (mt) REVERT: o 68 LYS cc_start: 0.8281 (mttt) cc_final: 0.7801 (mttp) REVERT: o 97 PHE cc_start: 0.8258 (m-80) cc_final: 0.7426 (m-80) REVERT: p 6 GLN cc_start: 0.8624 (tt0) cc_final: 0.8222 (tt0) REVERT: p 40 GLN cc_start: 0.9029 (OUTLIER) cc_final: 0.8619 (tt0) REVERT: p 86 LYS cc_start: 0.9025 (mmtm) cc_final: 0.8778 (mmtm) REVERT: p 95 LYS cc_start: 0.9185 (mmtm) cc_final: 0.8888 (mmtm) REVERT: p 111 GLU cc_start: 0.7872 (tp30) cc_final: 0.7378 (mm-30) REVERT: q 43 GLN cc_start: 0.8713 (mt0) cc_final: 0.8264 (mp10) REVERT: q 75 TYR cc_start: 0.8951 (t80) cc_final: 0.8323 (t80) REVERT: q 102 LYS cc_start: 0.9132 (mttm) cc_final: 0.8840 (mmtm) REVERT: r 2 TYR cc_start: 0.8530 (p90) cc_final: 0.8066 (p90) REVERT: r 16 GLU cc_start: 0.8566 (tt0) cc_final: 0.7763 (tp30) REVERT: r 81 LYS cc_start: 0.9249 (mmtm) cc_final: 0.8769 (mmmm) REVERT: s 40 ASN cc_start: 0.7696 (m-40) cc_final: 0.7339 (m-40) REVERT: s 57 ASN cc_start: 0.9354 (m-40) cc_final: 0.9142 (m-40) REVERT: s 59 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.8606 (pp20) REVERT: s 61 ASN cc_start: 0.7912 (m-40) cc_final: 0.7655 (m-40) REVERT: s 62 ASP cc_start: 0.8356 (p0) cc_final: 0.7685 (p0) REVERT: t 6 ARG cc_start: 0.8410 (mtm-85) cc_final: 0.8159 (mtm-85) REVERT: t 11 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7510 (tt) REVERT: t 49 LYS cc_start: 0.8926 (tppt) cc_final: 0.8627 (tppt) REVERT: u 39 ASN cc_start: 0.8606 (m110) cc_final: 0.8342 (m-40) REVERT: u 85 ARG cc_start: 0.9191 (ptm-80) cc_final: 0.8682 (ptm-80) REVERT: u 95 PHE cc_start: 0.9122 (m-10) cc_final: 0.8747 (m-10) REVERT: u 100 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7898 (mm-30) REVERT: v 51 GLN cc_start: 0.8366 (pt0) cc_final: 0.8057 (pt0) REVERT: v 53 LYS cc_start: 0.8936 (mttt) cc_final: 0.8656 (ttmt) REVERT: v 57 TYR cc_start: 0.8543 (m-80) cc_final: 0.7629 (m-80) REVERT: v 78 GLN cc_start: 0.8047 (tt0) cc_final: 0.7689 (tt0) REVERT: v 87 GLN cc_start: 0.7650 (mt0) cc_final: 0.7329 (mt0) REVERT: w 21 ARG cc_start: 0.8979 (mmt-90) cc_final: 0.8748 (mmp-170) REVERT: w 66 GLU cc_start: 0.8462 (mm-30) cc_final: 0.7529 (tm-30) REVERT: x 10 ARG cc_start: 0.8269 (ttp-170) cc_final: 0.7783 (ptp-170) REVERT: x 26 ARG cc_start: 0.7065 (ptm160) cc_final: 0.6859 (ptm160) REVERT: x 75 GLU cc_start: 0.7908 (tp30) cc_final: 0.7704 (tp30) REVERT: y 45 GLN cc_start: 0.8749 (pt0) cc_final: 0.8388 (pp30) REVERT: z 18 LYS cc_start: 0.8927 (mtpp) cc_final: 0.8599 (mtmt) REVERT: B 4 GLN cc_start: 0.8293 (tp40) cc_final: 0.7738 (tp40) REVERT: B 16 ARG cc_start: 0.8669 (mtt180) cc_final: 0.8449 (mtt90) REVERT: B 36 LYS cc_start: 0.9234 (mmtp) cc_final: 0.9012 (mmtt) REVERT: B 45 ASP cc_start: 0.8395 (t0) cc_final: 0.8101 (t70) REVERT: B 47 TYR cc_start: 0.7767 (m-80) cc_final: 0.7067 (m-80) REVERT: D 28 ARG cc_start: 0.8526 (mtm-85) cc_final: 0.8255 (mtt180) REVERT: E 51 LYS cc_start: 0.7869 (tmtt) cc_final: 0.7223 (tmtt) REVERT: F 1 MET cc_start: 0.8103 (ppp) cc_final: 0.7615 (ppp) REVERT: G 17 HIS cc_start: 0.7541 (m-70) cc_final: 0.7233 (m-70) REVERT: G 22 TRP cc_start: 0.8611 (p-90) cc_final: 0.7691 (p-90) REVERT: G 43 GLU cc_start: 0.9287 (tp30) cc_final: 0.9002 (tm-30) REVERT: G 68 PHE cc_start: 0.8493 (m-80) cc_final: 0.8228 (m-10) REVERT: G 89 PHE cc_start: 0.8727 (m-80) cc_final: 0.8330 (m-80) REVERT: G 90 PHE cc_start: 0.8234 (p90) cc_final: 0.7458 (p90) REVERT: G 108 GLN cc_start: 0.8856 (pt0) cc_final: 0.8290 (pp30) REVERT: G 125 PHE cc_start: 0.7934 (m-80) cc_final: 0.7140 (m-80) REVERT: G 173 LYS cc_start: 0.8511 (tptt) cc_final: 0.8273 (tptt) REVERT: G 222 GLU cc_start: 0.8303 (pt0) cc_final: 0.8085 (pt0) REVERT: H 5 HIS cc_start: 0.7286 (t-90) cc_final: 0.6725 (t-90) REVERT: H 57 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7344 (pm20) REVERT: H 79 LYS cc_start: 0.8931 (tppt) cc_final: 0.8574 (tppt) REVERT: H 87 ARG cc_start: 0.7777 (tmm-80) cc_final: 0.7346 (ttt-90) REVERT: H 109 GLU cc_start: 0.9191 (mt-10) cc_final: 0.8882 (tt0) REVERT: H 125 ARG cc_start: 0.7682 (ptt90) cc_final: 0.7249 (tpt170) REVERT: H 133 MET cc_start: 0.8336 (tmm) cc_final: 0.7933 (tmm) REVERT: H 156 LEU cc_start: 0.2336 (OUTLIER) cc_final: 0.2101 (pp) REVERT: H 163 ARG cc_start: 0.6062 (mtt180) cc_final: 0.5662 (mtt90) REVERT: H 169 GLU cc_start: 0.8834 (tp30) cc_final: 0.8567 (tm-30) REVERT: H 195 ILE cc_start: 0.8667 (mt) cc_final: 0.8405 (tp) REVERT: I 53 GLN cc_start: 0.9040 (mm-40) cc_final: 0.8509 (mm-40) REVERT: I 56 GLU cc_start: 0.8466 (tp30) cc_final: 0.8053 (tp30) REVERT: I 144 ILE cc_start: 0.6841 (mp) cc_final: 0.6063 (mp) REVERT: I 158 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8659 (mm) REVERT: I 197 HIS cc_start: 0.7179 (OUTLIER) cc_final: 0.6319 (t70) REVERT: I 201 GLU cc_start: 0.8243 (mt-10) cc_final: 0.8035 (mm-30) REVERT: J 13 LYS cc_start: 0.9072 (mmmt) cc_final: 0.8564 (mmtt) REVERT: J 60 GLN cc_start: 0.8943 (tt0) cc_final: 0.7443 (tp40) REVERT: J 63 MET cc_start: 0.8270 (ptp) cc_final: 0.7208 (ptp) REVERT: J 64 GLU cc_start: 0.8680 (mm-30) cc_final: 0.8202 (mp0) REVERT: J 69 ASN cc_start: 0.8529 (t0) cc_final: 0.7841 (t0) REVERT: J 85 LYS cc_start: 0.8362 (mptt) cc_final: 0.7962 (mmmt) REVERT: J 96 GLN cc_start: 0.9022 (tp40) cc_final: 0.8609 (tp40) REVERT: J 127 TYR cc_start: 0.7713 (OUTLIER) cc_final: 0.7314 (m-10) REVERT: J 134 ASN cc_start: 0.7443 (t0) cc_final: 0.7192 (t0) REVERT: J 140 ILE cc_start: 0.8623 (mt) cc_final: 0.8412 (mt) REVERT: K 2 ARG cc_start: 0.7309 (OUTLIER) cc_final: 0.6817 (mtp180) REVERT: K 13 ASP cc_start: 0.8679 (p0) cc_final: 0.8477 (p0) REVERT: K 21 MET cc_start: 0.8559 (ttp) cc_final: 0.8019 (ttp) REVERT: K 25 TYR cc_start: 0.8639 (m-80) cc_final: 0.8081 (m-80) REVERT: K 73 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7689 (tt0) REVERT: K 87 SER cc_start: 0.9086 (m) cc_final: 0.8673 (m) REVERT: K 90 MET cc_start: 0.7154 (mmm) cc_final: 0.6768 (mmm) REVERT: L 30 MET cc_start: 0.8260 (tmm) cc_final: 0.7981 (tmm) REVERT: L 147 ASN cc_start: 0.8581 (t160) cc_final: 0.7979 (t0) REVERT: M 15 ASN cc_start: 0.8473 (m-40) cc_final: 0.8095 (m-40) REVERT: M 26 MET cc_start: 0.8822 (ptp) cc_final: 0.7838 (pmm) REVERT: M 44 PHE cc_start: 0.8003 (m-80) cc_final: 0.7791 (m-10) REVERT: M 49 LYS cc_start: 0.8663 (mttt) cc_final: 0.8277 (mttt) REVERT: M 59 GLU cc_start: 0.8372 (tm-30) cc_final: 0.7908 (tm-30) REVERT: M 65 PHE cc_start: 0.8413 (t80) cc_final: 0.7950 (t80) REVERT: M 66 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8903 (mm-40) REVERT: M 88 LYS cc_start: 0.8465 (tptt) cc_final: 0.7489 (ptpp) REVERT: N 40 ARG cc_start: 0.8037 (mtp180) cc_final: 0.7244 (mmm-85) REVERT: N 51 LEU cc_start: 0.9220 (tp) cc_final: 0.8227 (tp) REVERT: N 84 ARG cc_start: 0.8605 (mmm-85) cc_final: 0.8398 (mtp180) REVERT: N 118 ARG cc_start: 0.7647 (mtm110) cc_final: 0.7429 (mtm110) REVERT: O 9 ARG cc_start: 0.7089 (ttp80) cc_final: 0.6335 (ttt180) REVERT: P 79 LYS cc_start: 0.9125 (mmtm) cc_final: 0.8887 (mmtm) REVERT: P 85 VAL cc_start: 0.8237 (p) cc_final: 0.7986 (p) REVERT: P 86 LYS cc_start: 0.7735 (tptm) cc_final: 0.7308 (mmmm) REVERT: P 112 VAL cc_start: 0.8494 (m) cc_final: 0.7949 (m) REVERT: Q 65 TYR cc_start: 0.8898 (t80) cc_final: 0.8536 (t80) REVERT: Q 66 ILE cc_start: 0.9099 (mt) cc_final: 0.8781 (mp) REVERT: Q 76 HIS cc_start: 0.7005 (m-70) cc_final: 0.6075 (m90) REVERT: Q 89 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8468 (mt) REVERT: Q 98 ARG cc_start: 0.8222 (mmm-85) cc_final: 0.7874 (tpp-160) REVERT: R 12 LYS cc_start: 0.9316 (mmmt) cc_final: 0.8979 (mmmm) REVERT: R 16 ILE cc_start: 0.9070 (OUTLIER) cc_final: 0.8821 (mt) REVERT: R 70 ARG cc_start: 0.8767 (ptp90) cc_final: 0.8477 (mtm110) REVERT: R 80 MET cc_start: 0.8711 (mtm) cc_final: 0.8066 (tpp) REVERT: R 100 ARG cc_start: 0.8501 (mmm160) cc_final: 0.7804 (mtp180) REVERT: R 102 LYS cc_start: 0.8865 (tttt) cc_final: 0.8497 (tttm) REVERT: S 61 ASN cc_start: 0.9020 (t0) cc_final: 0.8644 (t0) REVERT: S 80 ARG cc_start: 0.7162 (ptt90) cc_final: 0.6385 (ptt-90) REVERT: S 88 MET cc_start: 0.9010 (mmt) cc_final: 0.8702 (mmt) REVERT: T 5 GLU cc_start: 0.8934 (mp0) cc_final: 0.8678 (mp0) REVERT: T 10 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8983 (tp) REVERT: T 77 TYR cc_start: 0.9142 (t80) cc_final: 0.8751 (t80) REVERT: U 13 LYS cc_start: 0.8347 (mmtp) cc_final: 0.8133 (mmtm) REVERT: U 18 GLN cc_start: 0.8319 (mt0) cc_final: 0.8044 (mp10) REVERT: U 63 GLN cc_start: 0.8241 (mm-40) cc_final: 0.7658 (mm-40) REVERT: V 5 ARG cc_start: 0.8155 (mtp180) cc_final: 0.7617 (mmm-85) REVERT: V 35 LYS cc_start: 0.8547 (tttt) cc_final: 0.7977 (ttpt) REVERT: V 68 LYS cc_start: 0.9311 (tttp) cc_final: 0.8690 (ttmm) REVERT: W 37 LYS cc_start: 0.9103 (mtpt) cc_final: 0.8541 (mtpp) REVERT: W 47 ARG cc_start: 0.6937 (mmt-90) cc_final: 0.6522 (mpt180) REVERT: W 49 LYS cc_start: 0.8562 (ttpp) cc_final: 0.8298 (ttpp) REVERT: W 56 ARG cc_start: 0.9050 (mtm110) cc_final: 0.8457 (ttm-80) REVERT: W 59 LYS cc_start: 0.9217 (mttt) cc_final: 0.8674 (mtmt) REVERT: W 63 TYR cc_start: 0.8725 (t80) cc_final: 0.8477 (t80) REVERT: X 13 HIS cc_start: 0.7610 (OUTLIER) cc_final: 0.6821 (p-80) REVERT: X 20 LYS cc_start: 0.9264 (ttpp) cc_final: 0.8769 (tppt) REVERT: X 31 ARG cc_start: 0.8931 (ttm-80) cc_final: 0.8457 (ttm-80) REVERT: X 72 GLU cc_start: 0.8447 (tp30) cc_final: 0.8028 (mm-30) REVERT: Y 4 LYS cc_start: 0.7683 (mmmm) cc_final: 0.7445 (mmmm) REVERT: Y 26 MET cc_start: 0.8462 (ttt) cc_final: 0.7989 (tpp) REVERT: Y 27 MET cc_start: 0.8775 (tmm) cc_final: 0.8334 (tpt) REVERT: Y 51 ASN cc_start: 0.8341 (t0) cc_final: 0.8017 (t0) REVERT: Y 52 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7733 (mm-30) REVERT: Y 54 GLN cc_start: 0.8462 (tt0) cc_final: 0.8214 (tm-30) REVERT: Y 84 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8309 (pttm) REVERT: a 218 MET cc_start: -0.2076 (mtt) cc_final: -0.2849 (mmm) REVERT: 8 3 LYS cc_start: 0.5793 (mmtm) cc_final: 0.5235 (mmtm) REVERT: 8 99 MET cc_start: 0.5188 (tpp) cc_final: 0.4514 (tpp) REVERT: 8 119 HIS cc_start: 0.7914 (m-70) cc_final: 0.7537 (m-70) REVERT: 8 136 ASN cc_start: 0.8318 (m-40) cc_final: 0.8038 (m-40) REVERT: 8 140 MET cc_start: 0.7202 (mmm) cc_final: 0.6936 (mpp) REVERT: 8 261 MET cc_start: 0.7485 (tmm) cc_final: 0.6999 (tpp) REVERT: 8 283 LYS cc_start: 0.8729 (tppt) cc_final: 0.7775 (tppt) REVERT: 8 369 MET cc_start: 0.7608 (tpp) cc_final: 0.6884 (mtm) outliers start: 354 outliers final: 255 residues processed: 2051 average time/residue: 1.4444 time to fit residues: 5034.0933 Evaluate side-chains 2028 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 1753 time to evaluate : 6.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 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 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 93 VAL Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 269 ARG Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 108 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 32 LEU Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 129 LYS Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 74 ILE Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 22 MET Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 25 VAL Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 18 ASN Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 127 TYR Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 66 GLN Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 30 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 21 SER Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 218 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 982 optimal weight: 10.0000 chunk 747 optimal weight: 20.0000 chunk 516 optimal weight: 10.0000 chunk 110 optimal weight: 0.8980 chunk 474 optimal weight: 6.9990 chunk 667 optimal weight: 10.0000 chunk 997 optimal weight: 10.0000 chunk 1056 optimal weight: 30.0000 chunk 521 optimal weight: 8.9990 chunk 945 optimal weight: 50.0000 chunk 284 optimal weight: 9.9990 overall best weight: 7.3790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 69 ASN c 36 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 31 HIS o 61 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS x 5 GLN y 25 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 ASN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** X 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN Y 74 HIS ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.3700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.141 166134 Z= 0.370 Angle : 0.734 13.859 248151 Z= 0.376 Chirality : 0.041 0.383 31687 Planarity : 0.006 0.083 13592 Dihedral : 23.254 176.954 82182 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 22.96 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.44 % Favored : 89.35 % Rotamer: Outliers : 7.13 % Allowed : 23.51 % Favored : 69.36 % 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: -2.75 (0.10), residues: 6281 helix: -0.82 (0.11), residues: 1961 sheet: -2.00 (0.15), residues: 988 loop : -2.44 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP L 102 HIS 0.036 0.002 HIS L 141 PHE 0.040 0.003 PHE g 46 TYR 0.029 0.002 TYR Q 37 ARG 0.018 0.001 ARG Q 35 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2184 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1812 time to evaluate : 6.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 22 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8250 (mp0) REVERT: b 25 LYS cc_start: 0.8492 (mttt) cc_final: 0.8037 (mptt) REVERT: b 35 LYS cc_start: 0.9003 (pttt) cc_final: 0.8487 (ptpp) REVERT: b 69 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8360 (p0) REVERT: b 86 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.7128 (tpp80) REVERT: b 114 GLN cc_start: 0.8475 (mm-40) cc_final: 0.8241 (mm-40) REVERT: b 179 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7868 (mm-30) REVERT: c 128 ARG cc_start: 0.8421 (mtm-85) cc_final: 0.7994 (mtp85) REVERT: c 131 ASP cc_start: 0.7893 (t70) cc_final: 0.7425 (t70) REVERT: c 133 THR cc_start: 0.7507 (t) cc_final: 0.6839 (t) REVERT: c 201 LEU cc_start: 0.9014 (mt) cc_final: 0.8756 (mt) REVERT: c 204 LYS cc_start: 0.8751 (ptpt) cc_final: 0.8028 (ptmm) REVERT: d 24 ASN cc_start: 0.8288 (t0) cc_final: 0.7752 (t0) REVERT: d 46 GLN cc_start: 0.8949 (mp10) cc_final: 0.8496 (mp10) REVERT: d 100 MET cc_start: 0.9133 (OUTLIER) cc_final: 0.8801 (mtm) REVERT: d 139 LYS cc_start: 0.9202 (ttpt) cc_final: 0.8867 (tppp) REVERT: d 145 ASP cc_start: 0.6668 (t0) cc_final: 0.5854 (t0) REVERT: d 166 LYS cc_start: 0.8149 (mttt) cc_final: 0.7713 (mmmt) REVERT: d 168 ASP cc_start: 0.8871 (t70) cc_final: 0.8439 (t0) REVERT: d 184 ASP cc_start: 0.8451 (m-30) cc_final: 0.7888 (m-30) REVERT: d 195 GLN cc_start: 0.9051 (mt0) cc_final: 0.8774 (mt0) REVERT: e 14 LYS cc_start: 0.9593 (tttp) cc_final: 0.9208 (tppt) REVERT: e 36 ASN cc_start: 0.6858 (t0) cc_final: 0.6604 (t0) REVERT: e 89 THR cc_start: 0.9137 (m) cc_final: 0.8734 (p) REVERT: e 100 GLU cc_start: 0.9325 (tt0) cc_final: 0.9017 (tm-30) REVERT: e 109 ARG cc_start: 0.8876 (mtp85) cc_final: 0.8079 (tpp80) REVERT: e 139 GLU cc_start: 0.9089 (mp0) cc_final: 0.8667 (mp0) REVERT: f 136 ASP cc_start: 0.8427 (t70) cc_final: 0.8087 (t70) REVERT: f 138 GLN cc_start: 0.8864 (tm-30) cc_final: 0.8437 (tm-30) REVERT: f 142 GLN cc_start: 0.9202 (tp40) cc_final: 0.8640 (tp-100) REVERT: f 150 TYR cc_start: 0.7680 (m-80) cc_final: 0.7028 (m-80) REVERT: f 162 ARG cc_start: 0.7441 (ptp-110) cc_final: 0.7209 (ptp90) REVERT: g 2 GLN cc_start: 0.8275 (pm20) cc_final: 0.7966 (pm20) REVERT: g 25 TYR cc_start: 0.8749 (t80) cc_final: 0.8486 (t80) REVERT: g 29 PHE cc_start: 0.8343 (t80) cc_final: 0.7696 (t80) REVERT: g 53 GLU cc_start: 0.7930 (mp0) cc_final: 0.7488 (mp0) REVERT: h 1 MET cc_start: 0.7744 (ttm) cc_final: 0.6784 (tmm) REVERT: h 6 GLN cc_start: 0.8486 (pp30) cc_final: 0.8098 (pp30) REVERT: h 26 VAL cc_start: 0.5914 (p) cc_final: 0.5514 (m) REVERT: h 34 THR cc_start: 0.8698 (p) cc_final: 0.8397 (p) REVERT: h 86 MET cc_start: 0.6834 (mmm) cc_final: 0.6359 (tpp) REVERT: i 93 ASN cc_start: 0.9472 (m-40) cc_final: 0.9222 (p0) REVERT: j 45 THR cc_start: 0.9425 (m) cc_final: 0.9142 (p) REVERT: j 74 TYR cc_start: 0.8323 (m-80) cc_final: 0.7875 (m-80) REVERT: j 91 GLU cc_start: 0.8349 (tm-30) cc_final: 0.7853 (tm-30) REVERT: j 98 GLU cc_start: 0.9174 (OUTLIER) cc_final: 0.8807 (mt-10) REVERT: j 106 LYS cc_start: 0.8842 (mtpp) cc_final: 0.8512 (mmmt) REVERT: j 119 PHE cc_start: 0.9033 (t80) cc_final: 0.8387 (t80) REVERT: j 120 ARG cc_start: 0.8547 (mtt180) cc_final: 0.7794 (mtp180) REVERT: k 1 MET cc_start: 0.7702 (mtt) cc_final: 0.7334 (mtt) REVERT: k 29 HIS cc_start: 0.7736 (OUTLIER) cc_final: 0.7490 (t70) REVERT: k 98 ARG cc_start: 0.7748 (mtt90) cc_final: 0.7383 (mtt-85) REVERT: k 106 GLU cc_start: 0.8662 (pp20) cc_final: 0.7638 (pp20) REVERT: l 76 GLU cc_start: 0.8052 (mp0) cc_final: 0.7745 (mp0) REVERT: m 10 ARG cc_start: 0.8767 (mmm-85) cc_final: 0.8396 (mmm160) REVERT: m 38 ARG cc_start: 0.8552 (ttm-80) cc_final: 0.8137 (ttm170) REVERT: m 58 LYS cc_start: 0.9123 (mtpt) cc_final: 0.8845 (ptmt) REVERT: m 64 TRP cc_start: 0.8968 (m-90) cc_final: 0.8674 (m-10) REVERT: m 97 GLN cc_start: 0.8586 (mt0) cc_final: 0.8238 (mt0) REVERT: m 100 LYS cc_start: 0.8762 (tptp) cc_final: 0.8521 (tptp) REVERT: m 102 LEU cc_start: 0.9408 (mt) cc_final: 0.9150 (mp) REVERT: m 104 GLU cc_start: 0.7492 (mm-30) cc_final: 0.7002 (mm-30) REVERT: m 111 GLU cc_start: 0.9146 (tp30) cc_final: 0.8847 (tp30) REVERT: n 65 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.8880 (mp) REVERT: n 74 GLU cc_start: 0.8078 (tm-30) cc_final: 0.7533 (tm-30) REVERT: n 75 ILE cc_start: 0.9047 (mm) cc_final: 0.8697 (mm) REVERT: n 102 PHE cc_start: 0.8762 (m-80) cc_final: 0.8123 (m-80) REVERT: n 106 ASP cc_start: 0.8764 (p0) cc_final: 0.8202 (p0) REVERT: n 107 ASN cc_start: 0.8874 (t0) cc_final: 0.8479 (t0) REVERT: o 19 GLN cc_start: 0.9379 (tm-30) cc_final: 0.9015 (tm-30) REVERT: o 34 HIS cc_start: 0.7543 (m-70) cc_final: 0.7104 (m-70) REVERT: o 62 LEU cc_start: 0.8820 (mt) cc_final: 0.8440 (mt) REVERT: o 68 LYS cc_start: 0.8399 (mttt) cc_final: 0.7923 (mttp) REVERT: o 97 PHE cc_start: 0.8278 (m-80) cc_final: 0.7324 (m-80) REVERT: p 6 GLN cc_start: 0.8736 (tt0) cc_final: 0.8511 (tt0) REVERT: p 40 GLN cc_start: 0.9051 (pt0) cc_final: 0.8500 (tt0) REVERT: p 86 LYS cc_start: 0.9094 (mmtm) cc_final: 0.8770 (mmtm) REVERT: p 95 LYS cc_start: 0.9199 (mmtm) cc_final: 0.8921 (mmtm) REVERT: q 21 LYS cc_start: 0.8324 (mtmm) cc_final: 0.8091 (ptpp) REVERT: q 75 TYR cc_start: 0.8873 (t80) cc_final: 0.8347 (t80) REVERT: q 102 LYS cc_start: 0.9251 (mttm) cc_final: 0.8988 (mmtm) REVERT: r 2 TYR cc_start: 0.8620 (p90) cc_final: 0.8155 (p90) REVERT: r 16 GLU cc_start: 0.8467 (tt0) cc_final: 0.7660 (tp30) REVERT: r 81 LYS cc_start: 0.9228 (mmtm) cc_final: 0.8772 (mmmm) REVERT: s 40 ASN cc_start: 0.7654 (m-40) cc_final: 0.7318 (m-40) REVERT: s 57 ASN cc_start: 0.9361 (m-40) cc_final: 0.9147 (m110) REVERT: s 59 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8646 (pp20) REVERT: s 61 ASN cc_start: 0.7873 (m-40) cc_final: 0.7634 (m-40) REVERT: s 62 ASP cc_start: 0.8268 (p0) cc_final: 0.7536 (p0) REVERT: s 106 VAL cc_start: 0.9546 (t) cc_final: 0.9212 (p) REVERT: t 6 ARG cc_start: 0.8444 (mtm-85) cc_final: 0.8174 (mtm-85) REVERT: t 11 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7424 (tt) REVERT: t 49 LYS cc_start: 0.9003 (tppt) cc_final: 0.8650 (tppt) REVERT: u 23 LYS cc_start: 0.7307 (ptpp) cc_final: 0.7017 (ptpp) REVERT: u 39 ASN cc_start: 0.8532 (m110) cc_final: 0.8315 (m-40) REVERT: u 95 PHE cc_start: 0.9088 (m-10) cc_final: 0.8570 (m-10) REVERT: v 18 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.8554 (mtt180) REVERT: v 51 GLN cc_start: 0.8360 (pt0) cc_final: 0.8024 (pt0) REVERT: v 53 LYS cc_start: 0.9010 (mttt) cc_final: 0.8786 (mtmt) REVERT: v 57 TYR cc_start: 0.8497 (m-80) cc_final: 0.7860 (m-80) REVERT: v 87 GLN cc_start: 0.7825 (mt0) cc_final: 0.7426 (mt0) REVERT: w 21 ARG cc_start: 0.9023 (mmt-90) cc_final: 0.8767 (mmp-170) REVERT: w 58 LYS cc_start: 0.9124 (mtpt) cc_final: 0.8897 (mtmm) REVERT: w 66 GLU cc_start: 0.8489 (mm-30) cc_final: 0.7594 (tm-30) REVERT: x 9 LYS cc_start: 0.8172 (mttp) cc_final: 0.7828 (mmmt) REVERT: x 10 ARG cc_start: 0.8312 (ttp-170) cc_final: 0.7776 (ptp-170) REVERT: y 8 GLU cc_start: 0.8807 (mp0) cc_final: 0.8471 (mp0) REVERT: y 36 GLN cc_start: 0.8455 (mp10) cc_final: 0.8204 (mp10) REVERT: y 45 GLN cc_start: 0.8884 (pt0) cc_final: 0.8013 (tm-30) REVERT: y 49 ASP cc_start: 0.8520 (p0) cc_final: 0.8274 (p0) REVERT: z 18 LYS cc_start: 0.9046 (mtpp) cc_final: 0.8720 (mtmm) REVERT: z 52 PHE cc_start: 0.9126 (p90) cc_final: 0.8905 (p90) REVERT: B 4 GLN cc_start: 0.8366 (tp40) cc_final: 0.7816 (tp40) REVERT: B 36 LYS cc_start: 0.9255 (mmtp) cc_final: 0.9039 (mmtt) REVERT: B 45 ASP cc_start: 0.8383 (t0) cc_final: 0.8131 (t70) REVERT: B 47 TYR cc_start: 0.7716 (m-80) cc_final: 0.7059 (m-80) REVERT: C 35 LEU cc_start: 0.6500 (OUTLIER) cc_final: 0.6088 (tt) REVERT: D 22 MET cc_start: 0.8015 (mmm) cc_final: 0.7654 (mmm) REVERT: F 1 MET cc_start: 0.8149 (ppp) cc_final: 0.7656 (ppp) REVERT: G 17 HIS cc_start: 0.7524 (m-70) cc_final: 0.7240 (m-70) REVERT: G 22 TRP cc_start: 0.8630 (p-90) cc_final: 0.7700 (p-90) REVERT: G 43 GLU cc_start: 0.9316 (tp30) cc_final: 0.9046 (tm-30) REVERT: G 68 PHE cc_start: 0.8507 (m-80) cc_final: 0.8198 (m-10) REVERT: G 89 PHE cc_start: 0.8792 (m-80) cc_final: 0.8342 (m-80) REVERT: G 90 PHE cc_start: 0.8234 (p90) cc_final: 0.7563 (p90) REVERT: G 125 PHE cc_start: 0.7974 (m-80) cc_final: 0.7112 (m-80) REVERT: G 173 LYS cc_start: 0.8557 (tptt) cc_final: 0.8298 (tptt) REVERT: G 196 ASP cc_start: 0.7884 (t70) cc_final: 0.7678 (t70) REVERT: H 5 HIS cc_start: 0.7281 (t-90) cc_final: 0.6686 (t-90) REVERT: H 57 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7398 (pm20) REVERT: H 79 LYS cc_start: 0.8925 (tppt) cc_final: 0.8630 (tppt) REVERT: H 87 ARG cc_start: 0.7519 (tmm-80) cc_final: 0.7108 (ttt-90) REVERT: H 156 LEU cc_start: 0.2441 (OUTLIER) cc_final: 0.2217 (pp) REVERT: H 195 ILE cc_start: 0.8742 (mt) cc_final: 0.8490 (tp) REVERT: I 28 ASP cc_start: 0.7673 (OUTLIER) cc_final: 0.7451 (p0) REVERT: I 53 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8533 (mm110) REVERT: I 56 GLU cc_start: 0.8349 (tp30) cc_final: 0.8137 (tp30) REVERT: I 92 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.9031 (tt) REVERT: I 150 LYS cc_start: 0.8000 (mmtt) cc_final: 0.7709 (mmtp) REVERT: I 197 HIS cc_start: 0.7230 (OUTLIER) cc_final: 0.6326 (t70) REVERT: I 201 GLU cc_start: 0.8244 (mt-10) cc_final: 0.8032 (mt-10) REVERT: J 13 LYS cc_start: 0.9035 (mmmt) cc_final: 0.8582 (mmtt) REVERT: J 60 GLN cc_start: 0.8946 (tt0) cc_final: 0.7763 (tm-30) REVERT: J 64 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8000 (mp0) REVERT: J 69 ASN cc_start: 0.8524 (t0) cc_final: 0.7901 (t0) REVERT: J 85 LYS cc_start: 0.8330 (mptt) cc_final: 0.7939 (mmmt) REVERT: J 96 GLN cc_start: 0.9016 (tp40) cc_final: 0.8574 (tp-100) REVERT: J 131 ASN cc_start: 0.7760 (t0) cc_final: 0.6599 (m-40) REVERT: K 21 MET cc_start: 0.8652 (ttp) cc_final: 0.8294 (mtm) REVERT: K 25 TYR cc_start: 0.8623 (m-80) cc_final: 0.8370 (m-80) REVERT: K 36 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8665 (tt) REVERT: K 62 MET cc_start: 0.8393 (mmm) cc_final: 0.8048 (tpp) REVERT: K 73 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7692 (tt0) REVERT: L 30 MET cc_start: 0.8174 (tmm) cc_final: 0.7316 (ppp) REVERT: L 69 ARG cc_start: 0.6951 (mtt180) cc_final: 0.6347 (mmm-85) REVERT: L 147 ASN cc_start: 0.8546 (t160) cc_final: 0.7748 (t0) REVERT: M 15 ASN cc_start: 0.8468 (m-40) cc_final: 0.8132 (m-40) REVERT: M 26 MET cc_start: 0.8808 (ptp) cc_final: 0.8134 (pmm) REVERT: M 49 LYS cc_start: 0.8645 (mttt) cc_final: 0.8201 (mttt) REVERT: M 59 GLU cc_start: 0.8411 (tm-30) cc_final: 0.7757 (tm-30) REVERT: M 65 PHE cc_start: 0.8405 (t80) cc_final: 0.7974 (t80) REVERT: M 66 GLN cc_start: 0.9135 (mm-40) cc_final: 0.8889 (mm-40) REVERT: M 68 LYS cc_start: 0.8252 (ptpp) cc_final: 0.7692 (ptpp) REVERT: M 79 ARG cc_start: 0.8707 (ptm-80) cc_final: 0.8402 (ptm-80) REVERT: M 88 LYS cc_start: 0.8881 (tptt) cc_final: 0.7767 (ptpp) REVERT: M 123 GLU cc_start: 0.7800 (tm-30) cc_final: 0.7314 (tm-30) REVERT: N 45 MET cc_start: 0.8322 (tmm) cc_final: 0.7741 (tpp) REVERT: N 84 ARG cc_start: 0.8400 (mmm-85) cc_final: 0.8150 (mtp180) REVERT: N 109 GLN cc_start: 0.8089 (tm-30) cc_final: 0.7631 (tm-30) REVERT: N 112 ARG cc_start: 0.7680 (ptm-80) cc_final: 0.7268 (ptm160) REVERT: N 122 ARG cc_start: 0.7553 (tpt170) cc_final: 0.7085 (ttt90) REVERT: O 9 ARG cc_start: 0.7254 (ttp80) cc_final: 0.6888 (ptm-80) REVERT: O 88 MET cc_start: 0.8568 (ppp) cc_final: 0.8281 (ppp) REVERT: P 79 LYS cc_start: 0.9100 (mmtm) cc_final: 0.8837 (mmtm) REVERT: P 86 LYS cc_start: 0.7753 (tptm) cc_final: 0.7416 (mmmm) REVERT: P 112 VAL cc_start: 0.8464 (m) cc_final: 0.7878 (m) REVERT: Q 35 ARG cc_start: 0.8826 (mmm160) cc_final: 0.8607 (tpt-90) REVERT: Q 65 TYR cc_start: 0.8879 (t80) cc_final: 0.8583 (t80) REVERT: Q 76 HIS cc_start: 0.6829 (m-70) cc_final: 0.5911 (m90) REVERT: R 10 ASP cc_start: 0.8456 (t70) cc_final: 0.8093 (t70) REVERT: R 12 LYS cc_start: 0.9362 (mmmt) cc_final: 0.8873 (mmmm) REVERT: R 16 ILE cc_start: 0.9065 (OUTLIER) cc_final: 0.8864 (mt) REVERT: R 47 LEU cc_start: 0.9399 (mm) cc_final: 0.9053 (mm) REVERT: R 70 ARG cc_start: 0.8786 (ptp90) cc_final: 0.8351 (ptp90) REVERT: R 80 MET cc_start: 0.8399 (mtm) cc_final: 0.7845 (tpp) REVERT: R 99 GLN cc_start: 0.8715 (mm110) cc_final: 0.7877 (mp10) REVERT: R 100 ARG cc_start: 0.8531 (mmm160) cc_final: 0.7892 (mtp180) REVERT: R 102 LYS cc_start: 0.8984 (tttt) cc_final: 0.8650 (tttm) REVERT: S 61 ASN cc_start: 0.9040 (t0) cc_final: 0.8568 (t0) REVERT: T 77 TYR cc_start: 0.9160 (t80) cc_final: 0.8945 (t80) REVERT: T 82 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8727 (mm-30) REVERT: U 13 LYS cc_start: 0.8513 (mmtp) cc_final: 0.8277 (mmtm) REVERT: U 56 ARG cc_start: 0.9047 (tpp80) cc_final: 0.8796 (tpp80) REVERT: U 63 GLN cc_start: 0.8161 (mm-40) cc_final: 0.7687 (mm-40) REVERT: U 70 ARG cc_start: 0.6737 (tpt170) cc_final: 0.6470 (tpt170) REVERT: V 35 LYS cc_start: 0.8550 (tttt) cc_final: 0.8024 (ttpt) REVERT: V 68 LYS cc_start: 0.9341 (tttp) cc_final: 0.8678 (ttmm) REVERT: V 72 TRP cc_start: 0.8207 (m100) cc_final: 0.7943 (m100) REVERT: W 37 LYS cc_start: 0.9102 (mtpt) cc_final: 0.8370 (mtpp) REVERT: W 47 ARG cc_start: 0.7015 (mmt-90) cc_final: 0.6581 (mpt180) REVERT: W 49 LYS cc_start: 0.8483 (ttpp) cc_final: 0.8278 (ttpp) REVERT: W 56 ARG cc_start: 0.9063 (mtm110) cc_final: 0.8272 (ttm-80) REVERT: X 20 LYS cc_start: 0.9300 (ttpp) cc_final: 0.9042 (tppt) REVERT: X 31 ARG cc_start: 0.9067 (ttm-80) cc_final: 0.8500 (ttm-80) REVERT: X 72 GLU cc_start: 0.8438 (tp30) cc_final: 0.8122 (tp30) REVERT: Y 4 LYS cc_start: 0.7853 (mmmm) cc_final: 0.7625 (mmmm) REVERT: Y 17 ARG cc_start: 0.8901 (ttm-80) cc_final: 0.8691 (ttm-80) REVERT: Y 26 MET cc_start: 0.8478 (ttt) cc_final: 0.7943 (tpp) REVERT: Y 27 MET cc_start: 0.8793 (tmm) cc_final: 0.8427 (tpt) REVERT: Y 54 GLN cc_start: 0.8345 (tt0) cc_final: 0.8035 (tm-30) REVERT: Y 84 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8260 (pttm) REVERT: 8 3 LYS cc_start: 0.5752 (mmtm) cc_final: 0.5129 (mmtm) REVERT: 8 99 MET cc_start: 0.5400 (tpp) cc_final: 0.4887 (tpp) REVERT: 8 136 ASN cc_start: 0.8211 (m-40) cc_final: 0.7989 (m-40) REVERT: 8 140 MET cc_start: 0.7117 (mmm) cc_final: 0.6857 (mpp) REVERT: 8 261 MET cc_start: 0.7415 (tmm) cc_final: 0.6892 (tpp) outliers start: 372 outliers final: 270 residues processed: 1990 average time/residue: 1.4061 time to fit residues: 4738.1237 Evaluate side-chains 2024 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1736 time to evaluate : 6.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 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 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 93 VAL Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 269 ARG Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 32 LEU Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 18 ARG Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 163 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 110 ARG Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 359 MET Chi-restraints excluded: chain 8 residue 360 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 879 optimal weight: 10.0000 chunk 599 optimal weight: 20.0000 chunk 15 optimal weight: 3.9990 chunk 786 optimal weight: 10.0000 chunk 435 optimal weight: 9.9990 chunk 901 optimal weight: 10.0000 chunk 730 optimal weight: 10.0000 chunk 1 optimal weight: 0.9980 chunk 539 optimal weight: 0.8980 chunk 948 optimal weight: 50.0000 chunk 266 optimal weight: 2.9990 overall best weight: 3.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN f 44 HIS i 11 GLN i 42 ASN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 GLN q 43 GLN r 11 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 ASN Q 111 GLN Y 12 GLN Y 74 HIS ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8262 moved from start: 0.3844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 166134 Z= 0.215 Angle : 0.627 12.045 248151 Z= 0.322 Chirality : 0.036 0.312 31687 Planarity : 0.005 0.083 13592 Dihedral : 23.255 176.229 82180 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 18.37 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.19 % Favored : 90.64 % Rotamer: Outliers : 6.40 % Allowed : 25.50 % Favored : 68.09 % 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: -2.46 (0.10), residues: 6281 helix: -0.49 (0.11), residues: 1959 sheet: -1.95 (0.15), residues: 1000 loop : -2.28 (0.10), residues: 3322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP L 102 HIS 0.013 0.001 HIS L 141 PHE 0.038 0.002 PHE D 18 TYR 0.021 0.002 TYR d 101 ARG 0.011 0.001 ARG e 149 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2185 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1851 time to evaluate : 6.358 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 22 GLU cc_start: 0.8766 (mm-30) cc_final: 0.8238 (mp0) REVERT: b 25 LYS cc_start: 0.8464 (mttt) cc_final: 0.8018 (mptt) REVERT: b 34 GLU cc_start: 0.7359 (tm-30) cc_final: 0.7095 (tm-30) REVERT: b 35 LYS cc_start: 0.8998 (pttt) cc_final: 0.8181 (ptpp) REVERT: b 59 GLN cc_start: 0.8839 (OUTLIER) cc_final: 0.8540 (pt0) REVERT: b 114 GLN cc_start: 0.8441 (mm-40) cc_final: 0.8169 (mm-40) REVERT: b 144 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7353 (mp0) REVERT: b 162 GLN cc_start: 0.8696 (tt0) cc_final: 0.8484 (mt0) REVERT: b 167 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7134 (p0) REVERT: c 89 GLU cc_start: 0.7349 (tp30) cc_final: 0.6810 (tp30) REVERT: c 128 ARG cc_start: 0.8286 (mtm-85) cc_final: 0.8011 (mtp85) REVERT: c 131 ASP cc_start: 0.7961 (t70) cc_final: 0.7475 (t70) REVERT: c 133 THR cc_start: 0.7458 (t) cc_final: 0.6733 (t) REVERT: c 201 LEU cc_start: 0.8943 (mt) cc_final: 0.8663 (mt) REVERT: c 204 LYS cc_start: 0.8703 (ptpt) cc_final: 0.8035 (ptmm) REVERT: d 24 ASN cc_start: 0.8334 (t0) cc_final: 0.7804 (t0) REVERT: d 46 GLN cc_start: 0.8899 (mp10) cc_final: 0.8489 (mp10) REVERT: d 69 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7416 (ptp90) REVERT: d 100 MET cc_start: 0.8997 (OUTLIER) cc_final: 0.8758 (mtm) REVERT: d 139 LYS cc_start: 0.9164 (ttpt) cc_final: 0.8855 (tppp) REVERT: d 145 ASP cc_start: 0.6658 (t0) cc_final: 0.5928 (t0) REVERT: d 163 ASN cc_start: 0.8710 (t0) cc_final: 0.8467 (t0) REVERT: d 168 ASP cc_start: 0.8831 (t70) cc_final: 0.8404 (t0) REVERT: d 184 ASP cc_start: 0.8503 (m-30) cc_final: 0.8001 (m-30) REVERT: d 195 GLN cc_start: 0.9009 (mt0) cc_final: 0.8759 (mt0) REVERT: e 14 LYS cc_start: 0.9595 (tttp) cc_final: 0.9185 (tppt) REVERT: e 35 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8448 (mt) REVERT: e 36 ASN cc_start: 0.7095 (t0) cc_final: 0.6868 (t0) REVERT: e 41 GLU cc_start: 0.8579 (tp30) cc_final: 0.8377 (tp30) REVERT: e 89 THR cc_start: 0.9115 (m) cc_final: 0.8738 (p) REVERT: e 97 GLU cc_start: 0.9004 (tp30) cc_final: 0.8789 (tp30) REVERT: e 100 GLU cc_start: 0.9353 (tt0) cc_final: 0.8983 (tm-30) REVERT: e 109 ARG cc_start: 0.8841 (mtp85) cc_final: 0.8049 (tpp80) REVERT: e 139 GLU cc_start: 0.9010 (mp0) cc_final: 0.8591 (mp0) REVERT: f 34 ARG cc_start: 0.7944 (tpp-160) cc_final: 0.7549 (tpp-160) REVERT: f 85 LYS cc_start: 0.8571 (OUTLIER) cc_final: 0.8338 (mmtm) REVERT: f 103 ASN cc_start: 0.8038 (t0) cc_final: 0.7743 (m-40) REVERT: f 136 ASP cc_start: 0.8505 (t70) cc_final: 0.8126 (t70) REVERT: f 138 GLN cc_start: 0.8818 (tm-30) cc_final: 0.8406 (tm-30) REVERT: f 142 GLN cc_start: 0.9136 (tp40) cc_final: 0.8582 (tp-100) REVERT: f 150 TYR cc_start: 0.7710 (m-80) cc_final: 0.7119 (m-80) REVERT: g 22 LYS cc_start: 0.8757 (mttp) cc_final: 0.8526 (mttp) REVERT: g 25 TYR cc_start: 0.8693 (t80) cc_final: 0.8408 (t80) REVERT: g 29 PHE cc_start: 0.8273 (t80) cc_final: 0.7613 (t80) REVERT: g 43 ASN cc_start: 0.8089 (m-40) cc_final: 0.7889 (m-40) REVERT: g 127 GLU cc_start: 0.7904 (mm-30) cc_final: 0.7524 (mm-30) REVERT: h 1 MET cc_start: 0.7695 (ttm) cc_final: 0.6782 (tmm) REVERT: h 6 GLN cc_start: 0.8388 (pp30) cc_final: 0.7894 (pp30) REVERT: h 26 VAL cc_start: 0.6187 (p) cc_final: 0.5479 (m) REVERT: h 34 THR cc_start: 0.8707 (p) cc_final: 0.8431 (p) REVERT: h 86 MET cc_start: 0.6927 (mmm) cc_final: 0.6503 (mmm) REVERT: i 93 ASN cc_start: 0.9525 (m-40) cc_final: 0.9210 (p0) REVERT: i 102 ARG cc_start: 0.8384 (tpt-90) cc_final: 0.8131 (tpt-90) REVERT: j 45 THR cc_start: 0.9393 (m) cc_final: 0.9104 (p) REVERT: j 74 TYR cc_start: 0.8247 (m-80) cc_final: 0.7744 (m-80) REVERT: j 91 GLU cc_start: 0.8324 (tm-30) cc_final: 0.8039 (tm-30) REVERT: j 98 GLU cc_start: 0.9122 (OUTLIER) cc_final: 0.8734 (mt-10) REVERT: j 106 LYS cc_start: 0.8795 (mtpp) cc_final: 0.8446 (mmmt) REVERT: j 119 PHE cc_start: 0.9040 (t80) cc_final: 0.8384 (t80) REVERT: j 120 ARG cc_start: 0.8470 (mtt180) cc_final: 0.7794 (mtp180) REVERT: k 1 MET cc_start: 0.7605 (mtt) cc_final: 0.7343 (mtt) REVERT: k 29 HIS cc_start: 0.7399 (OUTLIER) cc_final: 0.7105 (t70) REVERT: k 88 ASN cc_start: 0.8523 (t0) cc_final: 0.7972 (t0) REVERT: k 98 ARG cc_start: 0.7711 (mtt90) cc_final: 0.7264 (mtt90) REVERT: k 106 GLU cc_start: 0.8526 (pp20) cc_final: 0.7619 (pp20) REVERT: l 76 GLU cc_start: 0.8000 (mp0) cc_final: 0.7587 (mp0) REVERT: m 38 ARG cc_start: 0.8434 (ttm-80) cc_final: 0.8199 (ttm170) REVERT: m 58 LYS cc_start: 0.9042 (mtpt) cc_final: 0.8756 (ptmt) REVERT: m 64 TRP cc_start: 0.8939 (m-90) cc_final: 0.8728 (m-10) REVERT: m 97 GLN cc_start: 0.8623 (mt0) cc_final: 0.8300 (mt0) REVERT: m 104 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6866 (mm-30) REVERT: m 124 LEU cc_start: 0.8519 (mp) cc_final: 0.8180 (tp) REVERT: n 65 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.8876 (mp) REVERT: n 74 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7433 (tm-30) REVERT: n 75 ILE cc_start: 0.9013 (mm) cc_final: 0.8618 (mm) REVERT: n 98 LEU cc_start: 0.8561 (mt) cc_final: 0.8267 (mt) REVERT: n 106 ASP cc_start: 0.8608 (p0) cc_final: 0.8074 (p0) REVERT: o 19 GLN cc_start: 0.9351 (tm-30) cc_final: 0.8972 (tm-30) REVERT: o 34 HIS cc_start: 0.7415 (m-70) cc_final: 0.6995 (m-70) REVERT: o 62 LEU cc_start: 0.8729 (mt) cc_final: 0.8358 (mt) REVERT: o 68 LYS cc_start: 0.8432 (mttt) cc_final: 0.7948 (mttp) REVERT: o 97 PHE cc_start: 0.8205 (m-80) cc_final: 0.7371 (m-80) REVERT: p 6 GLN cc_start: 0.8681 (tt0) cc_final: 0.8105 (tt0) REVERT: p 8 GLU cc_start: 0.8617 (mm-30) cc_final: 0.7877 (mm-30) REVERT: p 40 GLN cc_start: 0.9019 (pt0) cc_final: 0.8337 (tt0) REVERT: p 111 GLU cc_start: 0.7867 (tp30) cc_final: 0.7489 (mm-30) REVERT: q 21 LYS cc_start: 0.8391 (mtmm) cc_final: 0.8181 (ptpp) REVERT: q 43 GLN cc_start: 0.8783 (mt0) cc_final: 0.8351 (mp10) REVERT: q 75 TYR cc_start: 0.8773 (t80) cc_final: 0.8392 (t80) REVERT: q 102 LYS cc_start: 0.9209 (mttm) cc_final: 0.8902 (mmtm) REVERT: r 2 TYR cc_start: 0.8487 (p90) cc_final: 0.7891 (p90) REVERT: r 16 GLU cc_start: 0.8569 (tt0) cc_final: 0.7853 (tp30) REVERT: r 81 LYS cc_start: 0.9167 (mmtm) cc_final: 0.8741 (mmmm) REVERT: s 57 ASN cc_start: 0.9268 (m-40) cc_final: 0.9055 (m110) REVERT: s 59 GLU cc_start: 0.9249 (OUTLIER) cc_final: 0.8622 (pp20) REVERT: s 61 ASN cc_start: 0.7821 (m-40) cc_final: 0.7526 (m-40) REVERT: s 62 ASP cc_start: 0.8195 (p0) cc_final: 0.7381 (p0) REVERT: s 106 VAL cc_start: 0.9501 (t) cc_final: 0.9176 (p) REVERT: t 6 ARG cc_start: 0.8232 (mtm-85) cc_final: 0.8020 (mtm-85) REVERT: t 52 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7770 (mm-30) REVERT: u 39 ASN cc_start: 0.8584 (m110) cc_final: 0.8357 (m-40) REVERT: u 73 ASN cc_start: 0.8394 (t0) cc_final: 0.8109 (t0) REVERT: u 95 PHE cc_start: 0.9030 (m-10) cc_final: 0.8549 (m-80) REVERT: v 18 ARG cc_start: 0.8803 (OUTLIER) cc_final: 0.8481 (mtt90) REVERT: v 46 LYS cc_start: 0.9346 (ptmt) cc_final: 0.9115 (ptmt) REVERT: v 53 LYS cc_start: 0.9013 (mttt) cc_final: 0.8726 (ttmt) REVERT: v 87 GLN cc_start: 0.7740 (mt0) cc_final: 0.7355 (mt0) REVERT: w 21 ARG cc_start: 0.8906 (mmt-90) cc_final: 0.8639 (mmp-170) REVERT: w 25 GLU cc_start: 0.8555 (tp30) cc_final: 0.8290 (mm-30) REVERT: w 58 LYS cc_start: 0.9133 (mtpt) cc_final: 0.8919 (mtmm) REVERT: w 66 GLU cc_start: 0.8463 (mm-30) cc_final: 0.7729 (tm-30) REVERT: x 5 GLN cc_start: 0.8985 (mm-40) cc_final: 0.8579 (mt0) REVERT: x 9 LYS cc_start: 0.8161 (mttp) cc_final: 0.7799 (mmmt) REVERT: x 10 ARG cc_start: 0.8269 (ttp-170) cc_final: 0.7764 (ptp-170) REVERT: x 26 ARG cc_start: 0.6528 (ptm160) cc_final: 0.6201 (ptm160) REVERT: y 1 MET cc_start: 0.7299 (tpp) cc_final: 0.6736 (tpt) REVERT: y 36 GLN cc_start: 0.8410 (mp10) cc_final: 0.8109 (mp10) REVERT: y 39 GLN cc_start: 0.8389 (pm20) cc_final: 0.8105 (pm20) REVERT: y 45 GLN cc_start: 0.8774 (pt0) cc_final: 0.7844 (tm-30) REVERT: y 49 ASP cc_start: 0.8512 (p0) cc_final: 0.8197 (p0) REVERT: z 18 LYS cc_start: 0.8981 (mtpp) cc_final: 0.8655 (mtmm) REVERT: B 4 GLN cc_start: 0.8204 (tp40) cc_final: 0.7905 (tp40) REVERT: B 6 LYS cc_start: 0.9149 (ptmt) cc_final: 0.8873 (ptmm) REVERT: B 36 LYS cc_start: 0.9248 (mmtp) cc_final: 0.9022 (mmtt) REVERT: B 47 TYR cc_start: 0.7705 (m-80) cc_final: 0.7157 (m-80) REVERT: C 35 LEU cc_start: 0.6709 (OUTLIER) cc_final: 0.6338 (tt) REVERT: D 18 PHE cc_start: 0.8707 (t80) cc_final: 0.8109 (t80) REVERT: D 22 MET cc_start: 0.8136 (mmm) cc_final: 0.7721 (mmm) REVERT: D 28 ARG cc_start: 0.8428 (mtm-85) cc_final: 0.8038 (mtt180) REVERT: E 51 LYS cc_start: 0.7764 (tmtt) cc_final: 0.7127 (tmtt) REVERT: F 1 MET cc_start: 0.7856 (ppp) cc_final: 0.7397 (ppp) REVERT: F 2 LYS cc_start: 0.7795 (OUTLIER) cc_final: 0.7175 (mmmt) REVERT: G 17 HIS cc_start: 0.7490 (m-70) cc_final: 0.6958 (m-70) REVERT: G 22 TRP cc_start: 0.8647 (p-90) cc_final: 0.7752 (p-90) REVERT: G 43 GLU cc_start: 0.9242 (tp30) cc_final: 0.9018 (tm-30) REVERT: G 65 LYS cc_start: 0.9109 (ptpt) cc_final: 0.8704 (pttm) REVERT: G 68 PHE cc_start: 0.8445 (m-80) cc_final: 0.8177 (m-10) REVERT: G 89 PHE cc_start: 0.8817 (m-80) cc_final: 0.8412 (m-80) REVERT: G 90 PHE cc_start: 0.8235 (p90) cc_final: 0.7294 (p90) REVERT: G 92 ASN cc_start: 0.7129 (p0) cc_final: 0.6920 (p0) REVERT: G 103 TRP cc_start: 0.8328 (t-100) cc_final: 0.7938 (t-100) REVERT: G 125 PHE cc_start: 0.8105 (m-80) cc_final: 0.7358 (m-80) REVERT: G 173 LYS cc_start: 0.8558 (tptt) cc_final: 0.8338 (tptt) REVERT: G 180 ILE cc_start: 0.8667 (mt) cc_final: 0.8418 (tt) REVERT: H 5 HIS cc_start: 0.7146 (t-90) cc_final: 0.6614 (t-90) REVERT: H 57 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7397 (pm20) REVERT: H 79 LYS cc_start: 0.8939 (tppt) cc_final: 0.8675 (tppt) REVERT: H 109 GLU cc_start: 0.9133 (tt0) cc_final: 0.8922 (tt0) REVERT: H 156 LEU cc_start: 0.2517 (OUTLIER) cc_final: 0.2298 (pp) REVERT: H 195 ILE cc_start: 0.8768 (mt) cc_final: 0.8511 (tp) REVERT: I 53 GLN cc_start: 0.9057 (mm-40) cc_final: 0.8449 (mm-40) REVERT: I 56 GLU cc_start: 0.8215 (tp30) cc_final: 0.7974 (tp30) REVERT: I 68 GLU cc_start: 0.8636 (tm-30) cc_final: 0.8247 (tm-30) REVERT: I 84 ASN cc_start: 0.8315 (t0) cc_final: 0.7763 (t0) REVERT: I 115 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.7474 (pt0) REVERT: I 158 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8669 (mm) REVERT: I 197 HIS cc_start: 0.7103 (OUTLIER) cc_final: 0.6135 (t70) REVERT: J 13 LYS cc_start: 0.9052 (mmmt) cc_final: 0.8643 (mmtt) REVERT: J 60 GLN cc_start: 0.8909 (tt0) cc_final: 0.8449 (pt0) REVERT: J 64 GLU cc_start: 0.8674 (mm-30) cc_final: 0.8319 (mp0) REVERT: J 69 ASN cc_start: 0.8603 (t0) cc_final: 0.7969 (t0) REVERT: J 81 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8221 (mm-40) REVERT: J 85 LYS cc_start: 0.8343 (mptt) cc_final: 0.7861 (mmmt) REVERT: J 96 GLN cc_start: 0.9061 (tp40) cc_final: 0.8803 (tp40) REVERT: J 131 ASN cc_start: 0.7704 (t0) cc_final: 0.6567 (m-40) REVERT: J 155 LYS cc_start: 0.9330 (ptmt) cc_final: 0.9115 (ptmm) REVERT: K 13 ASP cc_start: 0.7967 (p0) cc_final: 0.7722 (p0) REVERT: K 25 TYR cc_start: 0.8649 (m-80) cc_final: 0.8429 (m-80) REVERT: K 36 ILE cc_start: 0.8688 (OUTLIER) cc_final: 0.8430 (tt) REVERT: K 62 MET cc_start: 0.8332 (mmm) cc_final: 0.7930 (tpp) REVERT: K 73 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7656 (tt0) REVERT: L 30 MET cc_start: 0.8179 (tmm) cc_final: 0.7857 (tmm) REVERT: L 69 ARG cc_start: 0.6932 (mtt180) cc_final: 0.6250 (mmm-85) REVERT: L 147 ASN cc_start: 0.8444 (t0) cc_final: 0.7655 (t0) REVERT: M 15 ASN cc_start: 0.8296 (m-40) cc_final: 0.7937 (m-40) REVERT: M 26 MET cc_start: 0.8729 (ptp) cc_final: 0.8220 (pmm) REVERT: M 55 LYS cc_start: 0.7705 (mtpt) cc_final: 0.7165 (mmmt) REVERT: M 59 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7825 (tm-30) REVERT: M 65 PHE cc_start: 0.8252 (t80) cc_final: 0.7852 (t80) REVERT: M 66 GLN cc_start: 0.9165 (mm-40) cc_final: 0.8917 (mm-40) REVERT: M 68 LYS cc_start: 0.8109 (ptpp) cc_final: 0.7614 (ptpt) REVERT: M 88 LYS cc_start: 0.8860 (tptt) cc_final: 0.7812 (ptpp) REVERT: N 45 MET cc_start: 0.8280 (tmm) cc_final: 0.7860 (tpp) REVERT: N 51 LEU cc_start: 0.9152 (tp) cc_final: 0.8928 (tp) REVERT: N 52 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7722 (mm-30) REVERT: N 112 ARG cc_start: 0.7666 (ptm-80) cc_final: 0.7296 (ptm160) REVERT: N 122 ARG cc_start: 0.7533 (tpt170) cc_final: 0.6914 (ttt90) REVERT: O 9 ARG cc_start: 0.7358 (ttp80) cc_final: 0.7024 (ptm-80) REVERT: O 48 ARG cc_start: 0.7823 (mtm-85) cc_final: 0.7617 (mtm-85) REVERT: P 85 VAL cc_start: 0.8191 (OUTLIER) cc_final: 0.7941 (p) REVERT: P 86 LYS cc_start: 0.7807 (tptm) cc_final: 0.7539 (mmmm) REVERT: Q 65 TYR cc_start: 0.8816 (t80) cc_final: 0.8483 (t80) REVERT: Q 76 HIS cc_start: 0.6810 (m-70) cc_final: 0.6005 (m170) REVERT: Q 98 ARG cc_start: 0.8273 (mmm-85) cc_final: 0.7379 (mmm-85) REVERT: R 10 ASP cc_start: 0.8963 (t70) cc_final: 0.8516 (t0) REVERT: R 16 ILE cc_start: 0.9029 (OUTLIER) cc_final: 0.8803 (mt) REVERT: R 47 LEU cc_start: 0.9376 (mm) cc_final: 0.9043 (mm) REVERT: R 70 ARG cc_start: 0.8712 (ptp90) cc_final: 0.8328 (ptp90) REVERT: R 78 ARG cc_start: 0.7942 (tmm-80) cc_final: 0.7675 (tmm-80) REVERT: R 80 MET cc_start: 0.8522 (mtm) cc_final: 0.8019 (tpp) REVERT: R 81 ASP cc_start: 0.9119 (p0) cc_final: 0.8445 (m-30) REVERT: R 100 ARG cc_start: 0.8567 (mmm160) cc_final: 0.7850 (mtp180) REVERT: R 102 LYS cc_start: 0.8784 (tttt) cc_final: 0.8416 (tttm) REVERT: S 61 ASN cc_start: 0.9006 (t0) cc_final: 0.8614 (t0) REVERT: T 9 LYS cc_start: 0.9468 (ptpt) cc_final: 0.9260 (pttm) REVERT: U 13 LYS cc_start: 0.8539 (mmtp) cc_final: 0.8335 (mmtm) REVERT: U 51 ARG cc_start: 0.8258 (ttm110) cc_final: 0.7939 (ttp-110) REVERT: U 63 GLN cc_start: 0.8125 (mm-40) cc_final: 0.7668 (mm-40) REVERT: U 70 ARG cc_start: 0.6663 (tpt170) cc_final: 0.6322 (tpt170) REVERT: V 5 ARG cc_start: 0.8097 (mtp180) cc_final: 0.7733 (mmm-85) REVERT: V 35 LYS cc_start: 0.8490 (tttt) cc_final: 0.8000 (ttpt) REVERT: V 39 ARG cc_start: 0.8628 (tpp80) cc_final: 0.8022 (tpp80) REVERT: V 68 LYS cc_start: 0.9245 (tttp) cc_final: 0.8567 (ttmm) REVERT: W 31 TYR cc_start: 0.7970 (m-80) cc_final: 0.7662 (m-80) REVERT: W 37 LYS cc_start: 0.9008 (mtpt) cc_final: 0.8296 (mtpp) REVERT: W 42 ARG cc_start: 0.9013 (ptm-80) cc_final: 0.8653 (ptm-80) REVERT: W 47 ARG cc_start: 0.6608 (mmt-90) cc_final: 0.6243 (mpt180) REVERT: W 56 ARG cc_start: 0.8999 (mtm110) cc_final: 0.8250 (ttm-80) REVERT: W 59 LYS cc_start: 0.9328 (mttt) cc_final: 0.8670 (mtmt) REVERT: X 20 LYS cc_start: 0.9299 (ttpp) cc_final: 0.8879 (tppt) REVERT: X 31 ARG cc_start: 0.9154 (ttm-80) cc_final: 0.8539 (ttm-80) REVERT: Y 26 MET cc_start: 0.8413 (ttt) cc_final: 0.7931 (tpp) REVERT: Y 27 MET cc_start: 0.8716 (tmm) cc_final: 0.8471 (tpt) REVERT: Y 84 LYS cc_start: 0.8673 (OUTLIER) cc_final: 0.8409 (pttm) REVERT: 8 3 LYS cc_start: 0.5705 (mmtm) cc_final: 0.5105 (mmtm) REVERT: 8 92 MET cc_start: 0.2662 (ttt) cc_final: 0.1405 (ppp) REVERT: 8 99 MET cc_start: 0.5248 (tpp) cc_final: 0.4725 (tpp) REVERT: 8 121 LEU cc_start: 0.9205 (tt) cc_final: 0.8964 (pp) REVERT: 8 136 ASN cc_start: 0.8357 (m-40) cc_final: 0.7586 (p0) REVERT: 8 140 MET cc_start: 0.7115 (mmm) cc_final: 0.6862 (mpp) REVERT: 8 261 MET cc_start: 0.7447 (tmm) cc_final: 0.6829 (tpp) REVERT: 8 369 MET cc_start: 0.7434 (tpp) cc_final: 0.6964 (mtp) outliers start: 334 outliers final: 230 residues processed: 2015 average time/residue: 1.4079 time to fit residues: 4810.9807 Evaluate side-chains 1988 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1736 time to evaluate : 6.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 69 ARG Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 85 LYS Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 129 LYS Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL 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 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 18 ARG Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 163 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 73 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 26 LYS Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 30 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 360 VAL Chi-restraints excluded: chain 8 residue 382 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 355 optimal weight: 2.9990 chunk 951 optimal weight: 30.0000 chunk 208 optimal weight: 9.9990 chunk 620 optimal weight: 20.0000 chunk 260 optimal weight: 9.9990 chunk 1057 optimal weight: 0.0670 chunk 877 optimal weight: 10.0000 chunk 489 optimal weight: 9.9990 chunk 87 optimal weight: 20.0000 chunk 349 optimal weight: 30.0000 chunk 555 optimal weight: 9.9990 overall best weight: 6.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 HIS ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 GLN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 107 ASN ** o 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 31 ASN H 138 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 HIS ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 70 HIS ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.4046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 166134 Z= 0.330 Angle : 0.698 12.672 248151 Z= 0.356 Chirality : 0.039 0.325 31687 Planarity : 0.005 0.064 13592 Dihedral : 23.282 176.064 82180 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 22.14 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.40 % Favored : 89.40 % Rotamer: Outliers : 7.57 % Allowed : 26.16 % Favored : 66.27 % 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: -2.44 (0.10), residues: 6281 helix: -0.49 (0.11), residues: 1954 sheet: -1.85 (0.16), residues: 969 loop : -2.29 (0.10), residues: 3358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP V 72 HIS 0.014 0.001 HIS 8 119 PHE 0.029 0.002 PHE D 18 TYR 0.025 0.002 TYR Q 37 ARG 0.016 0.001 ARG O 89 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2150 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 1755 time to evaluate : 6.456 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: b 22 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8258 (mp0) REVERT: b 25 LYS cc_start: 0.8565 (mttt) cc_final: 0.8059 (mptt) REVERT: b 35 LYS cc_start: 0.9034 (pttt) cc_final: 0.8209 (ptpp) REVERT: b 59 GLN cc_start: 0.8905 (OUTLIER) cc_final: 0.8574 (pt0) REVERT: b 86 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.7093 (tpp80) REVERT: b 114 GLN cc_start: 0.8456 (mm-40) cc_final: 0.8165 (mm-40) REVERT: c 64 GLU cc_start: 0.8771 (mt-10) cc_final: 0.8279 (mp0) REVERT: c 81 GLU cc_start: 0.7710 (tm-30) cc_final: 0.7291 (tp30) REVERT: c 86 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.6674 (pm20) REVERT: c 89 GLU cc_start: 0.7364 (tp30) cc_final: 0.6829 (tp30) REVERT: c 128 ARG cc_start: 0.8390 (mtm-85) cc_final: 0.7983 (mtp85) REVERT: c 131 ASP cc_start: 0.7964 (t70) cc_final: 0.7505 (t70) REVERT: c 133 THR cc_start: 0.7527 (t) cc_final: 0.6855 (t) REVERT: c 204 LYS cc_start: 0.8674 (ptpt) cc_final: 0.7984 (ptmm) REVERT: d 24 ASN cc_start: 0.8319 (t0) cc_final: 0.7720 (t0) REVERT: d 46 GLN cc_start: 0.8939 (mp10) cc_final: 0.8490 (mp10) REVERT: d 69 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.7413 (ptp90) REVERT: d 100 MET cc_start: 0.9084 (OUTLIER) cc_final: 0.8770 (mtm) REVERT: d 139 LYS cc_start: 0.9183 (ttpt) cc_final: 0.8856 (tppp) REVERT: d 145 ASP cc_start: 0.6654 (t0) cc_final: 0.5872 (t0) REVERT: d 168 ASP cc_start: 0.8727 (t70) cc_final: 0.8203 (t0) REVERT: d 184 ASP cc_start: 0.8497 (m-30) cc_final: 0.7971 (m-30) REVERT: d 195 GLN cc_start: 0.9015 (mt0) cc_final: 0.8813 (mt0) REVERT: e 14 LYS cc_start: 0.9596 (tttp) cc_final: 0.9185 (tppt) REVERT: e 41 GLU cc_start: 0.8685 (tp30) cc_final: 0.8456 (tp30) REVERT: e 89 THR cc_start: 0.9126 (m) cc_final: 0.8709 (p) REVERT: e 100 GLU cc_start: 0.9360 (tm-30) cc_final: 0.8822 (tp30) REVERT: e 139 GLU cc_start: 0.9049 (mp0) cc_final: 0.8586 (mp0) REVERT: f 34 ARG cc_start: 0.8028 (tpp-160) cc_final: 0.7609 (tpp-160) REVERT: f 142 GLN cc_start: 0.9159 (tp40) cc_final: 0.8611 (tp-100) REVERT: f 150 TYR cc_start: 0.7625 (m-80) cc_final: 0.6997 (m-80) REVERT: g 25 TYR cc_start: 0.8736 (t80) cc_final: 0.8495 (t80) REVERT: g 29 PHE cc_start: 0.8312 (t80) cc_final: 0.7629 (t80) REVERT: g 53 GLU cc_start: 0.7953 (mp0) cc_final: 0.7673 (mp0) REVERT: g 127 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7604 (mm-30) REVERT: h 1 MET cc_start: 0.7613 (ttm) cc_final: 0.6793 (tpp) REVERT: h 6 GLN cc_start: 0.8382 (pp30) cc_final: 0.7660 (pp30) REVERT: h 34 THR cc_start: 0.8714 (p) cc_final: 0.8486 (m) REVERT: h 86 MET cc_start: 0.6882 (mmm) cc_final: 0.6432 (mmm) REVERT: i 102 ARG cc_start: 0.8412 (tpt-90) cc_final: 0.8129 (tpt-90) REVERT: j 45 THR cc_start: 0.9416 (m) cc_final: 0.9125 (p) REVERT: j 74 TYR cc_start: 0.8311 (m-80) cc_final: 0.7815 (m-80) REVERT: j 91 GLU cc_start: 0.8271 (tm-30) cc_final: 0.7954 (tm-30) REVERT: j 98 GLU cc_start: 0.9156 (OUTLIER) cc_final: 0.8795 (mt-10) REVERT: j 106 LYS cc_start: 0.8820 (mtpp) cc_final: 0.8484 (mmmt) REVERT: j 119 PHE cc_start: 0.9074 (t80) cc_final: 0.8402 (t80) REVERT: k 1 MET cc_start: 0.7646 (mtt) cc_final: 0.7323 (mtt) REVERT: k 29 HIS cc_start: 0.7429 (OUTLIER) cc_final: 0.7126 (t70) REVERT: k 45 GLU cc_start: 0.8148 (mp0) cc_final: 0.7944 (mp0) REVERT: k 82 ASN cc_start: 0.8821 (m-40) cc_final: 0.8280 (m110) REVERT: k 98 ARG cc_start: 0.7725 (mtt90) cc_final: 0.7285 (mtt90) REVERT: k 106 GLU cc_start: 0.8654 (pp20) cc_final: 0.7718 (pp20) REVERT: l 76 GLU cc_start: 0.8085 (mp0) cc_final: 0.7709 (mp0) REVERT: m 58 LYS cc_start: 0.8966 (mtpt) cc_final: 0.8683 (mtmm) REVERT: m 64 TRP cc_start: 0.9005 (m-90) cc_final: 0.8759 (m-10) REVERT: m 97 GLN cc_start: 0.8645 (mt0) cc_final: 0.8347 (mt0) REVERT: m 102 LEU cc_start: 0.9381 (mt) cc_final: 0.9142 (mp) REVERT: m 104 GLU cc_start: 0.7493 (mm-30) cc_final: 0.6922 (mm-30) REVERT: m 111 GLU cc_start: 0.9100 (tp30) cc_final: 0.8806 (tp30) REVERT: m 124 LEU cc_start: 0.8484 (mp) cc_final: 0.8204 (tp) REVERT: n 24 MET cc_start: 0.8755 (mmt) cc_final: 0.8305 (mmt) REVERT: n 65 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.8886 (mp) REVERT: n 74 GLU cc_start: 0.8112 (tm-30) cc_final: 0.7548 (tm-30) REVERT: n 75 ILE cc_start: 0.9051 (mm) cc_final: 0.8689 (mm) REVERT: n 98 LEU cc_start: 0.8601 (mt) cc_final: 0.8387 (mt) REVERT: n 106 ASP cc_start: 0.8741 (p0) cc_final: 0.8110 (p0) REVERT: o 19 GLN cc_start: 0.9392 (tm-30) cc_final: 0.8989 (tm-30) REVERT: o 34 HIS cc_start: 0.7506 (m-70) cc_final: 0.7073 (m-70) REVERT: o 62 LEU cc_start: 0.8772 (mt) cc_final: 0.8378 (mt) REVERT: o 68 LYS cc_start: 0.8474 (mttt) cc_final: 0.8000 (mttp) REVERT: o 92 PHE cc_start: 0.7824 (t80) cc_final: 0.7283 (m-80) REVERT: o 97 PHE cc_start: 0.8469 (m-80) cc_final: 0.7627 (m-80) REVERT: p 40 GLN cc_start: 0.9056 (pt0) cc_final: 0.8329 (tt0) REVERT: p 86 LYS cc_start: 0.9034 (mmtm) cc_final: 0.8784 (mmtm) REVERT: q 75 TYR cc_start: 0.8875 (t80) cc_final: 0.8560 (t80) REVERT: q 102 LYS cc_start: 0.9245 (mttm) cc_final: 0.8969 (mmtm) REVERT: r 2 TYR cc_start: 0.8666 (p90) cc_final: 0.8418 (p90) REVERT: r 16 GLU cc_start: 0.8513 (tt0) cc_final: 0.7959 (tp30) REVERT: r 31 GLU cc_start: 0.8504 (tp30) cc_final: 0.8302 (tp30) REVERT: r 48 LYS cc_start: 0.8887 (ptmm) cc_final: 0.8630 (pttp) REVERT: r 81 LYS cc_start: 0.9200 (mmtm) cc_final: 0.8772 (mmmm) REVERT: s 59 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8667 (pp20) REVERT: s 61 ASN cc_start: 0.7829 (m-40) cc_final: 0.7539 (m-40) REVERT: s 62 ASP cc_start: 0.8242 (p0) cc_final: 0.7507 (p0) REVERT: t 6 ARG cc_start: 0.8285 (mtm-85) cc_final: 0.8070 (mtm-85) REVERT: u 39 ASN cc_start: 0.8583 (m110) cc_final: 0.8364 (m-40) REVERT: u 95 PHE cc_start: 0.9069 (m-10) cc_final: 0.8751 (m-10) REVERT: v 18 ARG cc_start: 0.8896 (OUTLIER) cc_final: 0.8568 (mtt180) REVERT: v 34 LYS cc_start: 0.8333 (mppt) cc_final: 0.8079 (mppt) REVERT: v 57 TYR cc_start: 0.8475 (m-80) cc_final: 0.7719 (m-80) REVERT: v 73 LYS cc_start: 0.9127 (ttmm) cc_final: 0.8651 (tmtt) REVERT: v 87 GLN cc_start: 0.7844 (mt0) cc_final: 0.7436 (mt0) REVERT: w 21 ARG cc_start: 0.8999 (mmt-90) cc_final: 0.8729 (mmp-170) REVERT: w 58 LYS cc_start: 0.9116 (mtpt) cc_final: 0.8882 (mtmm) REVERT: w 66 GLU cc_start: 0.8473 (mm-30) cc_final: 0.7589 (tm-30) REVERT: x 9 LYS cc_start: 0.8325 (mttp) cc_final: 0.7951 (mmmt) REVERT: x 10 ARG cc_start: 0.8211 (ttp-170) cc_final: 0.7774 (ptp-170) REVERT: y 45 GLN cc_start: 0.8790 (pt0) cc_final: 0.7826 (tm-30) REVERT: y 49 ASP cc_start: 0.8523 (p0) cc_final: 0.8140 (p0) REVERT: z 18 LYS cc_start: 0.9029 (mtpp) cc_final: 0.8687 (mtmm) REVERT: B 4 GLN cc_start: 0.8323 (tp40) cc_final: 0.8020 (tp40) REVERT: B 6 LYS cc_start: 0.9152 (ptmt) cc_final: 0.8875 (ptmm) REVERT: B 36 LYS cc_start: 0.9297 (mmtp) cc_final: 0.9071 (mmtm) REVERT: B 47 TYR cc_start: 0.7546 (m-80) cc_final: 0.7123 (m-80) REVERT: C 35 LEU cc_start: 0.6384 (OUTLIER) cc_final: 0.6015 (tt) REVERT: D 22 MET cc_start: 0.8229 (mmm) cc_final: 0.7930 (mmm) REVERT: D 28 ARG cc_start: 0.8544 (mtm-85) cc_final: 0.8189 (mtt180) REVERT: F 1 MET cc_start: 0.7922 (ppp) cc_final: 0.7467 (ppp) REVERT: F 2 LYS cc_start: 0.7827 (OUTLIER) cc_final: 0.7319 (mmmt) REVERT: G 17 HIS cc_start: 0.7489 (m-70) cc_final: 0.6934 (m-70) REVERT: G 22 TRP cc_start: 0.8623 (p-90) cc_final: 0.7718 (p-90) REVERT: G 43 GLU cc_start: 0.9320 (tp30) cc_final: 0.9054 (tm-30) REVERT: G 55 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8497 (tt0) REVERT: G 65 LYS cc_start: 0.9078 (ptpt) cc_final: 0.8735 (pttm) REVERT: G 68 PHE cc_start: 0.8417 (m-80) cc_final: 0.8116 (m-10) REVERT: G 80 LYS cc_start: 0.9300 (mptt) cc_final: 0.9056 (mmtm) REVERT: G 89 PHE cc_start: 0.8744 (m-80) cc_final: 0.8431 (m-80) REVERT: G 90 PHE cc_start: 0.8232 (p90) cc_final: 0.7081 (p90) REVERT: G 92 ASN cc_start: 0.7169 (p0) cc_final: 0.6595 (p0) REVERT: G 103 TRP cc_start: 0.8381 (t-100) cc_final: 0.8082 (t-100) REVERT: G 108 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.8395 (pp30) REVERT: G 125 PHE cc_start: 0.8010 (m-80) cc_final: 0.7157 (m-80) REVERT: G 173 LYS cc_start: 0.8565 (tptt) cc_final: 0.8345 (tptt) REVERT: G 180 ILE cc_start: 0.8671 (mt) cc_final: 0.8407 (tt) REVERT: H 5 HIS cc_start: 0.7171 (t-90) cc_final: 0.6626 (t-90) REVERT: H 57 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7426 (pm20) REVERT: H 79 LYS cc_start: 0.8952 (tppt) cc_final: 0.8710 (tppt) REVERT: H 109 GLU cc_start: 0.9039 (tt0) cc_final: 0.8782 (tt0) REVERT: H 134 LYS cc_start: 0.7304 (OUTLIER) cc_final: 0.5645 (tppt) REVERT: H 156 LEU cc_start: 0.2670 (OUTLIER) cc_final: 0.2421 (pp) REVERT: H 195 ILE cc_start: 0.8780 (mt) cc_final: 0.8532 (tp) REVERT: I 53 GLN cc_start: 0.9080 (mm-40) cc_final: 0.8470 (mm-40) REVERT: I 56 GLU cc_start: 0.8273 (tp30) cc_final: 0.8030 (tp30) REVERT: I 84 ASN cc_start: 0.8313 (t0) cc_final: 0.7793 (t0) REVERT: I 158 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8718 (mm) REVERT: I 197 HIS cc_start: 0.7155 (OUTLIER) cc_final: 0.6391 (t70) REVERT: I 201 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7868 (mm-30) REVERT: J 54 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8064 (mm-30) REVERT: J 60 GLN cc_start: 0.8879 (tt0) cc_final: 0.8418 (pt0) REVERT: J 64 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8290 (mp0) REVERT: J 69 ASN cc_start: 0.8664 (t0) cc_final: 0.8252 (t0) REVERT: J 77 ASN cc_start: 0.8548 (p0) cc_final: 0.8237 (t0) REVERT: J 85 LYS cc_start: 0.8247 (mptt) cc_final: 0.7772 (mmmt) REVERT: J 96 GLN cc_start: 0.9090 (tp40) cc_final: 0.8825 (tp40) REVERT: J 134 ASN cc_start: 0.7488 (t0) cc_final: 0.7265 (t0) REVERT: K 36 ILE cc_start: 0.8679 (OUTLIER) cc_final: 0.8460 (tt) REVERT: L 30 MET cc_start: 0.8139 (tmm) cc_final: 0.7750 (tmm) REVERT: L 69 ARG cc_start: 0.7110 (mtt180) cc_final: 0.6516 (mmm-85) REVERT: L 147 ASN cc_start: 0.8577 (t0) cc_final: 0.7803 (t0) REVERT: M 15 ASN cc_start: 0.8415 (m-40) cc_final: 0.8064 (m-40) REVERT: M 26 MET cc_start: 0.8741 (ptp) cc_final: 0.8171 (pmm) REVERT: M 59 GLU cc_start: 0.8358 (tm-30) cc_final: 0.7871 (tm-30) REVERT: M 65 PHE cc_start: 0.8325 (t80) cc_final: 0.8025 (t80) REVERT: M 66 GLN cc_start: 0.9197 (mm-40) cc_final: 0.8950 (mm-40) REVERT: M 68 LYS cc_start: 0.8375 (ptpp) cc_final: 0.7701 (ptpt) REVERT: M 88 LYS cc_start: 0.8984 (tptt) cc_final: 0.7970 (ptpp) REVERT: N 26 LYS cc_start: 0.8063 (ptpt) cc_final: 0.7497 (mmmt) REVERT: N 45 MET cc_start: 0.8343 (tmm) cc_final: 0.7895 (tpt) REVERT: N 51 LEU cc_start: 0.9273 (tp) cc_final: 0.9054 (tp) REVERT: N 52 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7579 (mm-30) REVERT: N 122 ARG cc_start: 0.7543 (tpt170) cc_final: 0.7172 (ttt90) REVERT: O 9 ARG cc_start: 0.7292 (ttp80) cc_final: 0.6961 (ptm-80) REVERT: O 37 ARG cc_start: 0.6706 (tpp-160) cc_final: 0.6062 (tpt170) REVERT: O 88 MET cc_start: 0.8438 (ppp) cc_final: 0.8204 (mmm) REVERT: P 79 LYS cc_start: 0.9065 (mmtm) cc_final: 0.8763 (mmtm) REVERT: P 85 VAL cc_start: 0.8223 (OUTLIER) cc_final: 0.7976 (p) REVERT: P 86 LYS cc_start: 0.7814 (tptm) cc_final: 0.7548 (mmmm) REVERT: P 105 ARG cc_start: 0.7813 (mmp80) cc_final: 0.7579 (mmp80) REVERT: Q 65 TYR cc_start: 0.8925 (t80) cc_final: 0.8640 (t80) REVERT: Q 76 HIS cc_start: 0.6806 (m-70) cc_final: 0.6058 (m170) REVERT: Q 98 ARG cc_start: 0.8186 (mmm-85) cc_final: 0.7347 (mmm-85) REVERT: R 10 ASP cc_start: 0.8998 (t0) cc_final: 0.8533 (t0) REVERT: R 16 ILE cc_start: 0.9039 (OUTLIER) cc_final: 0.8794 (mt) REVERT: R 27 THR cc_start: 0.8860 (p) cc_final: 0.8648 (p) REVERT: R 47 LEU cc_start: 0.9430 (mm) cc_final: 0.9132 (mm) REVERT: R 70 ARG cc_start: 0.8738 (ptp90) cc_final: 0.8358 (ptp90) REVERT: R 80 MET cc_start: 0.8751 (mtm) cc_final: 0.8206 (tpp) REVERT: R 99 GLN cc_start: 0.8706 (mm110) cc_final: 0.7725 (mp10) REVERT: R 100 ARG cc_start: 0.8562 (mmm160) cc_final: 0.7912 (mtp180) REVERT: R 102 LYS cc_start: 0.8962 (tttt) cc_final: 0.8612 (tttm) REVERT: S 61 ASN cc_start: 0.9020 (t0) cc_final: 0.8532 (t0) REVERT: T 44 GLU cc_start: 0.8916 (tp30) cc_final: 0.8703 (tp30) REVERT: T 77 TYR cc_start: 0.9145 (t80) cc_final: 0.8843 (t80) REVERT: U 13 LYS cc_start: 0.8555 (mmtp) cc_final: 0.8347 (mmtm) REVERT: U 51 ARG cc_start: 0.8205 (ttm110) cc_final: 0.7919 (ttp-110) REVERT: U 63 GLN cc_start: 0.8161 (mm-40) cc_final: 0.7686 (mm-40) REVERT: V 17 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7587 (mt-10) REVERT: V 35 LYS cc_start: 0.8519 (tttt) cc_final: 0.8020 (ttpt) REVERT: V 68 LYS cc_start: 0.9290 (tttp) cc_final: 0.8601 (ttmm) REVERT: V 72 TRP cc_start: 0.7897 (m100) cc_final: 0.7687 (m100) REVERT: W 31 TYR cc_start: 0.7984 (m-80) cc_final: 0.7673 (m-80) REVERT: W 37 LYS cc_start: 0.8993 (mtpt) cc_final: 0.8228 (mtpp) REVERT: W 47 ARG cc_start: 0.6727 (mmt-90) cc_final: 0.6307 (mpt180) REVERT: W 56 ARG cc_start: 0.8992 (mtm110) cc_final: 0.8226 (ttm-80) REVERT: X 20 LYS cc_start: 0.9288 (ttpp) cc_final: 0.8933 (tppt) REVERT: X 31 ARG cc_start: 0.9147 (ttm-80) cc_final: 0.8549 (ttm-80) REVERT: X 72 GLU cc_start: 0.8494 (tp30) cc_final: 0.8210 (tp30) REVERT: Y 26 MET cc_start: 0.8286 (ttt) cc_final: 0.7846 (tpp) REVERT: Y 27 MET cc_start: 0.8729 (tmm) cc_final: 0.8485 (tpt) REVERT: Y 84 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8469 (pttm) REVERT: 8 3 LYS cc_start: 0.5716 (mmtm) cc_final: 0.5118 (mmtm) REVERT: 8 92 MET cc_start: 0.2636 (ttt) cc_final: 0.1415 (ppp) REVERT: 8 99 MET cc_start: 0.5388 (tpp) cc_final: 0.4855 (tpp) REVERT: 8 119 HIS cc_start: 0.7079 (m-70) cc_final: 0.6861 (m-70) REVERT: 8 136 ASN cc_start: 0.8403 (m-40) cc_final: 0.7704 (p0) REVERT: 8 140 MET cc_start: 0.7157 (mmm) cc_final: 0.6913 (mpp) REVERT: 8 261 MET cc_start: 0.7513 (tmm) cc_final: 0.6952 (tpp) REVERT: 8 283 LYS cc_start: 0.8596 (tppt) cc_final: 0.7519 (tppt) REVERT: 8 369 MET cc_start: 0.7677 (tpp) cc_final: 0.7232 (mtm) outliers start: 395 outliers final: 309 residues processed: 1948 average time/residue: 1.3900 time to fit residues: 4610.2163 Evaluate side-chains 2027 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1694 time to evaluate : 6.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 33 LEU 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 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 69 ARG Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 3 HIS Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 18 ARG Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 51 SER Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 108 GLN Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 167 HIS Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 47 PHE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 127 TYR Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 163 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 93 LYS Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 73 SER Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 58 ASP Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 152 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 270 ARG Chi-restraints excluded: chain 8 residue 359 MET Chi-restraints excluded: chain 8 residue 360 VAL Chi-restraints excluded: chain 8 residue 382 ARG Chi-restraints excluded: chain 8 residue 384 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 1019 optimal weight: 10.0000 chunk 119 optimal weight: 50.0000 chunk 602 optimal weight: 20.0000 chunk 772 optimal weight: 10.0000 chunk 598 optimal weight: 20.0000 chunk 890 optimal weight: 10.0000 chunk 590 optimal weight: 10.0000 chunk 1053 optimal weight: 30.0000 chunk 659 optimal weight: 10.0000 chunk 642 optimal weight: 10.0000 chunk 486 optimal weight: 20.0000 overall best weight: 10.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 238 ASN b 250 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 145 ASN i 93 ASN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN o 61 GLN ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 45 HIS F 35 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN G 202 ASN ** H 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 HIS ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 18 ASN ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 85 GLN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 13 HIS Y 12 GLN Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8346 moved from start: 0.4511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.122 166134 Z= 0.478 Angle : 0.853 17.092 248151 Z= 0.429 Chirality : 0.045 0.462 31687 Planarity : 0.006 0.081 13592 Dihedral : 23.581 176.056 82180 Min Nonbonded Distance : 1.940 Molprobity Statistics. All-atom Clashscore : 28.58 Ramachandran Plot: Outliers : 0.19 % Allowed : 12.00 % Favored : 87.80 % Rotamer: Outliers : 8.65 % Allowed : 26.04 % Favored : 65.31 % 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: -2.72 (0.10), residues: 6281 helix: -0.78 (0.11), residues: 1959 sheet: -1.95 (0.16), residues: 982 loop : -2.45 (0.10), residues: 3340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP H 21 HIS 0.018 0.002 HIS 8 119 PHE 0.044 0.003 PHE D 18 TYR 0.035 0.003 TYR Q 37 ARG 0.037 0.001 ARG G 107 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2164 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 1713 time to evaluate : 6.623 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: b 22 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8272 (mp0) REVERT: b 25 LYS cc_start: 0.8580 (mttt) cc_final: 0.8025 (mptt) REVERT: b 35 LYS cc_start: 0.9045 (pttt) cc_final: 0.8624 (ptpp) REVERT: b 59 GLN cc_start: 0.8916 (OUTLIER) cc_final: 0.8599 (pt0) REVERT: b 86 ARG cc_start: 0.8666 (OUTLIER) cc_final: 0.7121 (tpp80) REVERT: b 114 GLN cc_start: 0.8487 (mm-40) cc_final: 0.8179 (mm-40) REVERT: b 224 MET cc_start: 0.9107 (tpp) cc_final: 0.8641 (mmm) REVERT: c 64 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8567 (mp0) REVERT: c 81 GLU cc_start: 0.7576 (tm-30) cc_final: 0.7246 (tp30) REVERT: c 86 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.6835 (pm20) REVERT: c 89 GLU cc_start: 0.7219 (tp30) cc_final: 0.6829 (tp30) REVERT: c 128 ARG cc_start: 0.8525 (mtm-85) cc_final: 0.8216 (mtp85) REVERT: c 131 ASP cc_start: 0.7832 (t70) cc_final: 0.7391 (t70) REVERT: c 133 THR cc_start: 0.7542 (t) cc_final: 0.6874 (t) REVERT: c 204 LYS cc_start: 0.8797 (ptpt) cc_final: 0.8058 (ptmm) REVERT: d 24 ASN cc_start: 0.8373 (t0) cc_final: 0.7956 (t0) REVERT: d 46 GLN cc_start: 0.8980 (mp10) cc_final: 0.8491 (mp10) REVERT: d 69 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.7540 (ptp90) REVERT: d 100 MET cc_start: 0.9158 (OUTLIER) cc_final: 0.8762 (mtm) REVERT: d 139 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8859 (tppp) REVERT: d 145 ASP cc_start: 0.6641 (t0) cc_final: 0.6089 (t0) REVERT: d 168 ASP cc_start: 0.8762 (t70) cc_final: 0.8244 (t0) REVERT: d 184 ASP cc_start: 0.8541 (m-30) cc_final: 0.7885 (m-30) REVERT: d 188 MET cc_start: 0.8679 (mmt) cc_final: 0.8404 (mmp) REVERT: d 195 GLN cc_start: 0.9060 (mt0) cc_final: 0.8859 (mt0) REVERT: e 7 TYR cc_start: 0.8579 (OUTLIER) cc_final: 0.8176 (t80) REVERT: e 14 LYS cc_start: 0.9637 (tttp) cc_final: 0.9232 (tppt) REVERT: e 41 GLU cc_start: 0.8831 (tp30) cc_final: 0.8615 (tp30) REVERT: e 89 THR cc_start: 0.9190 (m) cc_final: 0.8676 (p) REVERT: e 100 GLU cc_start: 0.9349 (OUTLIER) cc_final: 0.9041 (tm-30) REVERT: e 139 GLU cc_start: 0.9066 (mp0) cc_final: 0.8545 (mp0) REVERT: f 34 ARG cc_start: 0.8177 (tpp-160) cc_final: 0.7795 (tpp-160) REVERT: f 115 GLN cc_start: 0.8609 (tp-100) cc_final: 0.8209 (tp-100) REVERT: f 138 GLN cc_start: 0.8733 (tm-30) cc_final: 0.8482 (tm-30) REVERT: f 142 GLN cc_start: 0.9253 (tp40) cc_final: 0.8653 (tp-100) REVERT: f 148 ARG cc_start: 0.8782 (mmm160) cc_final: 0.8566 (mmm160) REVERT: f 150 TYR cc_start: 0.7692 (m-80) cc_final: 0.6833 (m-80) REVERT: f 167 VAL cc_start: 0.8532 (OUTLIER) cc_final: 0.8141 (p) REVERT: g 25 TYR cc_start: 0.8797 (t80) cc_final: 0.8583 (t80) REVERT: g 29 PHE cc_start: 0.8327 (t80) cc_final: 0.7611 (t80) REVERT: g 53 GLU cc_start: 0.8367 (mp0) cc_final: 0.8005 (mp0) REVERT: g 76 GLU cc_start: 0.3268 (mt-10) cc_final: 0.2949 (mp0) REVERT: h 1 MET cc_start: 0.7173 (ttm) cc_final: 0.6685 (tpp) REVERT: h 6 GLN cc_start: 0.8373 (pp30) cc_final: 0.7564 (pp30) REVERT: h 86 MET cc_start: 0.6854 (mmm) cc_final: 0.6504 (mmm) REVERT: j 74 TYR cc_start: 0.8521 (m-80) cc_final: 0.8053 (m-80) REVERT: j 91 GLU cc_start: 0.8305 (tm-30) cc_final: 0.7430 (tm-30) REVERT: j 98 GLU cc_start: 0.9209 (OUTLIER) cc_final: 0.8837 (mt-10) REVERT: j 119 PHE cc_start: 0.9167 (t80) cc_final: 0.8891 (t80) REVERT: k 1 MET cc_start: 0.7841 (mtt) cc_final: 0.7561 (mtt) REVERT: k 5 GLN cc_start: 0.8533 (mp10) cc_final: 0.8236 (mp10) REVERT: k 29 HIS cc_start: 0.7729 (OUTLIER) cc_final: 0.7525 (t70) REVERT: k 88 ASN cc_start: 0.8604 (t0) cc_final: 0.8081 (t0) REVERT: k 98 ARG cc_start: 0.7933 (mtt90) cc_final: 0.7472 (mtt-85) REVERT: k 106 GLU cc_start: 0.8732 (pp20) cc_final: 0.7693 (pp20) REVERT: l 19 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8030 (mm) REVERT: l 76 GLU cc_start: 0.8145 (mp0) cc_final: 0.7764 (mp0) REVERT: m 64 TRP cc_start: 0.8979 (m-90) cc_final: 0.8723 (m-10) REVERT: m 97 GLN cc_start: 0.8636 (mt0) cc_final: 0.8379 (mt0) REVERT: m 104 GLU cc_start: 0.7217 (mm-30) cc_final: 0.6796 (mm-30) REVERT: m 111 GLU cc_start: 0.9278 (tp30) cc_final: 0.8890 (tp30) REVERT: m 124 LEU cc_start: 0.8614 (mp) cc_final: 0.8321 (tp) REVERT: n 24 MET cc_start: 0.8647 (mmt) cc_final: 0.8348 (mmt) REVERT: n 65 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.8843 (mp) REVERT: n 74 GLU cc_start: 0.8192 (tm-30) cc_final: 0.7761 (tm-30) REVERT: n 75 ILE cc_start: 0.9112 (mm) cc_final: 0.8834 (mm) REVERT: n 98 LEU cc_start: 0.8881 (mt) cc_final: 0.8660 (mt) REVERT: n 102 PHE cc_start: 0.8732 (m-80) cc_final: 0.8265 (m-80) REVERT: n 106 ASP cc_start: 0.8705 (p0) cc_final: 0.8183 (p0) REVERT: o 19 GLN cc_start: 0.9411 (tm-30) cc_final: 0.8981 (tm-30) REVERT: o 34 HIS cc_start: 0.7544 (m-70) cc_final: 0.7011 (m-70) REVERT: o 62 LEU cc_start: 0.8758 (mt) cc_final: 0.8365 (mt) REVERT: o 68 LYS cc_start: 0.8524 (mttt) cc_final: 0.8047 (mttp) REVERT: o 97 PHE cc_start: 0.8659 (m-80) cc_final: 0.7885 (m-80) REVERT: p 86 LYS cc_start: 0.9111 (mmtm) cc_final: 0.8827 (mmtm) REVERT: p 111 GLU cc_start: 0.7901 (tp30) cc_final: 0.7548 (mm-30) REVERT: p 114 ASN cc_start: 0.7841 (OUTLIER) cc_final: 0.7140 (t0) REVERT: q 102 LYS cc_start: 0.9336 (mttm) cc_final: 0.9083 (mmtm) REVERT: r 2 TYR cc_start: 0.8774 (p90) cc_final: 0.8167 (p90) REVERT: r 16 GLU cc_start: 0.8423 (tt0) cc_final: 0.7931 (tp30) REVERT: r 81 LYS cc_start: 0.9388 (mmtm) cc_final: 0.8887 (mmtm) REVERT: s 59 GLU cc_start: 0.9379 (OUTLIER) cc_final: 0.8867 (pp20) REVERT: s 61 ASN cc_start: 0.8117 (m-40) cc_final: 0.7854 (m-40) REVERT: s 62 ASP cc_start: 0.8287 (p0) cc_final: 0.7704 (p0) REVERT: u 23 LYS cc_start: 0.7344 (ptpp) cc_final: 0.7069 (ptpp) REVERT: u 39 ASN cc_start: 0.8632 (m110) cc_final: 0.8431 (m-40) REVERT: u 85 ARG cc_start: 0.8919 (mtm-85) cc_final: 0.8686 (mtm-85) REVERT: u 95 PHE cc_start: 0.9090 (m-10) cc_final: 0.8883 (m-10) REVERT: v 18 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.8637 (mtt180) REVERT: v 60 VAL cc_start: 0.8676 (m) cc_final: 0.8433 (p) REVERT: v 75 GLN cc_start: 0.8892 (tp40) cc_final: 0.8589 (tp40) REVERT: v 87 GLN cc_start: 0.7956 (mt0) cc_final: 0.7485 (mt0) REVERT: w 66 GLU cc_start: 0.8426 (mm-30) cc_final: 0.7574 (tm-30) REVERT: x 9 LYS cc_start: 0.8425 (mttp) cc_final: 0.8066 (mmmm) REVERT: x 10 ARG cc_start: 0.8279 (ttp-170) cc_final: 0.7790 (ptp-170) REVERT: y 38 GLN cc_start: 0.8342 (tp40) cc_final: 0.8028 (tp-100) REVERT: y 45 GLN cc_start: 0.8879 (pt0) cc_final: 0.7962 (tm-30) REVERT: y 49 ASP cc_start: 0.8478 (p0) cc_final: 0.8109 (p0) REVERT: z 18 LYS cc_start: 0.9025 (mtpp) cc_final: 0.8629 (mtmt) REVERT: B 4 GLN cc_start: 0.8442 (tp40) cc_final: 0.8146 (tp40) REVERT: B 6 LYS cc_start: 0.9151 (ptmt) cc_final: 0.8894 (ptmm) REVERT: B 47 TYR cc_start: 0.7741 (m-80) cc_final: 0.7224 (m-80) REVERT: C 35 LEU cc_start: 0.6632 (OUTLIER) cc_final: 0.6049 (tt) REVERT: C 48 TYR cc_start: 0.8291 (m-80) cc_final: 0.7534 (m-80) REVERT: D 22 MET cc_start: 0.8299 (mmm) cc_final: 0.8084 (mmm) REVERT: E 32 LEU cc_start: 0.8637 (mp) cc_final: 0.8372 (mp) REVERT: E 51 LYS cc_start: 0.8067 (tmtt) cc_final: 0.7539 (tppp) REVERT: F 1 MET cc_start: 0.8049 (ppp) cc_final: 0.7577 (ppp) REVERT: F 2 LYS cc_start: 0.7763 (OUTLIER) cc_final: 0.7110 (mmmt) REVERT: F 35 GLN cc_start: 0.9016 (pt0) cc_final: 0.8808 (pt0) REVERT: G 43 GLU cc_start: 0.9371 (tp30) cc_final: 0.9077 (tm-30) REVERT: G 65 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8661 (pttm) REVERT: G 68 PHE cc_start: 0.8435 (m-80) cc_final: 0.8152 (m-10) REVERT: G 80 LYS cc_start: 0.9337 (mptt) cc_final: 0.9117 (mmtm) REVERT: G 89 PHE cc_start: 0.8745 (m-80) cc_final: 0.8442 (m-80) REVERT: G 90 PHE cc_start: 0.8201 (p90) cc_final: 0.7164 (p90) REVERT: G 92 ASN cc_start: 0.7297 (p0) cc_final: 0.6743 (p0) REVERT: G 125 PHE cc_start: 0.7997 (m-80) cc_final: 0.7068 (m-80) REVERT: G 173 LYS cc_start: 0.8565 (tptt) cc_final: 0.8336 (tptt) REVERT: G 183 PHE cc_start: 0.7011 (m-80) cc_final: 0.6773 (m-80) REVERT: H 5 HIS cc_start: 0.6990 (t-90) cc_final: 0.6594 (t-90) REVERT: H 57 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7657 (pm20) REVERT: H 79 LYS cc_start: 0.8933 (tppt) cc_final: 0.8685 (tppt) REVERT: H 109 GLU cc_start: 0.9135 (tt0) cc_final: 0.8840 (tt0) REVERT: H 125 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.6278 (tpt170) REVERT: H 134 LYS cc_start: 0.7375 (OUTLIER) cc_final: 0.5574 (tppt) REVERT: H 156 LEU cc_start: 0.2821 (OUTLIER) cc_final: 0.2611 (pp) REVERT: H 195 ILE cc_start: 0.8727 (mt) cc_final: 0.8483 (tp) REVERT: I 53 GLN cc_start: 0.9075 (mm-40) cc_final: 0.8783 (mm-40) REVERT: I 56 GLU cc_start: 0.8363 (tp30) cc_final: 0.8092 (tp30) REVERT: I 68 GLU cc_start: 0.8715 (tm-30) cc_final: 0.8267 (tm-30) REVERT: I 84 ASN cc_start: 0.8462 (t0) cc_final: 0.7884 (t0) REVERT: I 158 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8671 (mm) REVERT: I 197 HIS cc_start: 0.7309 (OUTLIER) cc_final: 0.6489 (t70) REVERT: I 201 GLU cc_start: 0.8065 (mt-10) cc_final: 0.7757 (mm-30) REVERT: J 13 LYS cc_start: 0.8998 (mmmt) cc_final: 0.8174 (mmtt) REVERT: J 53 ARG cc_start: 0.8224 (ttm-80) cc_final: 0.7331 (ttm-80) REVERT: J 54 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8075 (mm-30) REVERT: J 64 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8236 (mp0) REVERT: J 85 LYS cc_start: 0.8367 (mptt) cc_final: 0.7920 (mmmt) REVERT: J 96 GLN cc_start: 0.9047 (tp40) cc_final: 0.8655 (tp40) REVERT: J 131 ASN cc_start: 0.7644 (t0) cc_final: 0.6531 (m-40) REVERT: J 146 MET cc_start: 0.6863 (ttt) cc_final: 0.6549 (ttt) REVERT: J 150 GLU cc_start: 0.8991 (mp0) cc_final: 0.8597 (mp0) REVERT: K 25 TYR cc_start: 0.8637 (m-80) cc_final: 0.8387 (m-80) REVERT: K 36 ILE cc_start: 0.8764 (OUTLIER) cc_final: 0.8559 (tt) REVERT: K 46 GLN cc_start: 0.8636 (tp40) cc_final: 0.8430 (tm-30) REVERT: L 30 MET cc_start: 0.8150 (tmm) cc_final: 0.7433 (tmm) REVERT: L 69 ARG cc_start: 0.7075 (mtt180) cc_final: 0.6446 (mmm-85) REVERT: L 102 TRP cc_start: 0.9197 (m-10) cc_final: 0.8769 (m-90) REVERT: L 147 ASN cc_start: 0.8591 (t0) cc_final: 0.7823 (t0) REVERT: M 15 ASN cc_start: 0.8561 (m-40) cc_final: 0.8202 (m-40) REVERT: M 26 MET cc_start: 0.8869 (ptp) cc_final: 0.8365 (pmm) REVERT: M 59 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8019 (tm-30) REVERT: M 65 PHE cc_start: 0.8526 (t80) cc_final: 0.8189 (t80) REVERT: M 66 GLN cc_start: 0.9215 (mm-40) cc_final: 0.8955 (mm-40) REVERT: M 68 LYS cc_start: 0.8682 (ptpp) cc_final: 0.7909 (ptpt) REVERT: N 26 LYS cc_start: 0.8074 (ptpt) cc_final: 0.7568 (mmmt) REVERT: N 45 MET cc_start: 0.8468 (tmm) cc_final: 0.7923 (tpp) REVERT: N 51 LEU cc_start: 0.9180 (tp) cc_final: 0.8918 (tp) REVERT: N 122 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7178 (ttt90) REVERT: O 43 PRO cc_start: 0.8411 (Cg_endo) cc_final: 0.8138 (Cg_exo) REVERT: P 79 LYS cc_start: 0.9188 (mmtm) cc_final: 0.8955 (mmtm) REVERT: P 86 LYS cc_start: 0.7775 (tptm) cc_final: 0.7245 (mmmm) REVERT: P 112 VAL cc_start: 0.8401 (m) cc_final: 0.7746 (m) REVERT: Q 76 HIS cc_start: 0.6997 (m-70) cc_final: 0.6343 (m90) REVERT: Q 98 ARG cc_start: 0.8195 (mmm-85) cc_final: 0.6856 (mmm-85) REVERT: R 47 LEU cc_start: 0.9539 (mm) cc_final: 0.9306 (mm) REVERT: R 70 ARG cc_start: 0.8805 (ptp90) cc_final: 0.8505 (ptp90) REVERT: R 80 MET cc_start: 0.8781 (mtm) cc_final: 0.8298 (tpp) REVERT: R 100 ARG cc_start: 0.8348 (mmm160) cc_final: 0.7789 (ttp-170) REVERT: R 102 LYS cc_start: 0.9000 (tttt) cc_final: 0.8687 (tttm) REVERT: S 61 ASN cc_start: 0.9049 (t0) cc_final: 0.8524 (t0) REVERT: T 46 LYS cc_start: 0.8504 (mmpt) cc_final: 0.8190 (tmtt) REVERT: T 77 TYR cc_start: 0.9158 (t80) cc_final: 0.8613 (t80) REVERT: U 5 ARG cc_start: 0.8367 (ptp90) cc_final: 0.7968 (ptp90) REVERT: U 13 LYS cc_start: 0.8487 (mmtp) cc_final: 0.8261 (mmtm) REVERT: U 56 ARG cc_start: 0.8890 (tpp80) cc_final: 0.8597 (tpp80) REVERT: U 63 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7774 (mm-40) REVERT: V 17 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7536 (mt-10) REVERT: V 18 LYS cc_start: 0.9267 (ttmm) cc_final: 0.8682 (ttpp) REVERT: V 35 LYS cc_start: 0.8592 (tttt) cc_final: 0.8149 (ttpt) REVERT: V 39 ARG cc_start: 0.8746 (tpp80) cc_final: 0.7080 (tpp80) REVERT: V 59 GLU cc_start: 0.7569 (pt0) cc_final: 0.7291 (pt0) REVERT: V 68 LYS cc_start: 0.9334 (tttp) cc_final: 0.8693 (ttmm) REVERT: V 72 TRP cc_start: 0.8095 (m100) cc_final: 0.7353 (m100) REVERT: W 31 TYR cc_start: 0.8080 (m-80) cc_final: 0.7765 (m-80) REVERT: W 37 LYS cc_start: 0.9023 (mtpt) cc_final: 0.8382 (mtpp) REVERT: W 47 ARG cc_start: 0.7184 (mmt-90) cc_final: 0.6580 (mpt180) REVERT: W 56 ARG cc_start: 0.8920 (mtm110) cc_final: 0.8072 (ttm-80) REVERT: W 59 LYS cc_start: 0.9329 (mttt) cc_final: 0.8845 (mtmt) REVERT: X 15 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8731 (mp) REVERT: X 20 LYS cc_start: 0.9279 (ttpp) cc_final: 0.8942 (tppt) REVERT: X 31 ARG cc_start: 0.9232 (ttm-80) cc_final: 0.8708 (ttm-80) REVERT: X 72 GLU cc_start: 0.8405 (tp30) cc_final: 0.8129 (tp30) REVERT: Y 26 MET cc_start: 0.8394 (ttt) cc_final: 0.7846 (tpp) REVERT: Y 27 MET cc_start: 0.8749 (tmm) cc_final: 0.8489 (tpt) REVERT: Y 51 ASN cc_start: 0.8005 (t0) cc_final: 0.7582 (p0) REVERT: Z 44 ARG cc_start: 0.7989 (ppt170) cc_final: 0.7693 (ppt170) REVERT: 8 92 MET cc_start: 0.3200 (ttt) cc_final: 0.1917 (ppp) REVERT: 8 99 MET cc_start: 0.5751 (tpp) cc_final: 0.5168 (tpp) REVERT: 8 140 MET cc_start: 0.7248 (mmm) cc_final: 0.6976 (mpp) REVERT: 8 261 MET cc_start: 0.7546 (tmm) cc_final: 0.6938 (tpp) REVERT: 8 369 MET cc_start: 0.7396 (tpp) cc_final: 0.7081 (mtm) outliers start: 451 outliers final: 348 residues processed: 1951 average time/residue: 1.5222 time to fit residues: 5129.3953 Evaluate side-chains 2039 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 1663 time to evaluate : 5.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 33 LEU 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 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 250 GLN Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 269 ARG Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 69 ARG Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 32 LEU Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 145 ASN Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 95 ASP Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain i residue 141 ASP Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 114 ASN Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain u residue 93 ARG Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 18 ARG Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 166 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 125 ARG Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 9 LYS Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 18 ASN Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 163 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 93 LYS Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 73 SER Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 152 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 270 ARG Chi-restraints excluded: chain 8 residue 324 PHE Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 384 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 651 optimal weight: 10.0000 chunk 420 optimal weight: 0.8980 chunk 629 optimal weight: 20.0000 chunk 317 optimal weight: 10.0000 chunk 207 optimal weight: 0.0270 chunk 204 optimal weight: 3.9990 chunk 669 optimal weight: 10.0000 chunk 717 optimal weight: 10.0000 chunk 520 optimal weight: 8.9990 chunk 98 optimal weight: 6.9990 chunk 828 optimal weight: 6.9990 overall best weight: 3.7844 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN f 44 HIS i 11 GLN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 93 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN r 66 HIS ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN z 8 GLN D 29 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 HIS ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 118 ASN R 99 GLN ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.4463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 166134 Z= 0.220 Angle : 0.653 15.342 248151 Z= 0.334 Chirality : 0.036 0.313 31687 Planarity : 0.005 0.079 13592 Dihedral : 23.494 174.272 82180 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 19.91 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.80 % Favored : 91.02 % Rotamer: Outliers : 6.29 % Allowed : 29.45 % Favored : 64.26 % 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: -2.38 (0.10), residues: 6281 helix: -0.45 (0.11), residues: 1973 sheet: -1.83 (0.16), residues: 973 loop : -2.24 (0.10), residues: 3335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP L 102 HIS 0.023 0.001 HIS 8 119 PHE 0.040 0.002 PHE D 18 TYR 0.031 0.002 TYR J 49 ARG 0.018 0.001 ARG B 16 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2091 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1763 time to evaluate : 6.475 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: b 22 GLU cc_start: 0.8770 (mm-30) cc_final: 0.8265 (mp0) REVERT: b 25 LYS cc_start: 0.8541 (mttt) cc_final: 0.8056 (mptt) REVERT: b 86 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.6959 (tpp80) REVERT: b 114 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8093 (tm-30) REVERT: c 64 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8564 (mp0) REVERT: c 86 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.6744 (pm20) REVERT: c 89 GLU cc_start: 0.7282 (tp30) cc_final: 0.6937 (tp30) REVERT: c 128 ARG cc_start: 0.8348 (mtm-85) cc_final: 0.7972 (mtp85) REVERT: c 131 ASP cc_start: 0.7875 (t70) cc_final: 0.7434 (t70) REVERT: c 133 THR cc_start: 0.7441 (t) cc_final: 0.6739 (t) REVERT: c 204 LYS cc_start: 0.8713 (ptpt) cc_final: 0.7996 (ptmm) REVERT: d 24 ASN cc_start: 0.8316 (t0) cc_final: 0.7831 (t0) REVERT: d 46 GLN cc_start: 0.8914 (mp10) cc_final: 0.8511 (mp10) REVERT: d 100 MET cc_start: 0.8971 (OUTLIER) cc_final: 0.8726 (mtm) REVERT: d 139 LYS cc_start: 0.9099 (ttpt) cc_final: 0.8821 (tppp) REVERT: d 145 ASP cc_start: 0.6646 (t0) cc_final: 0.5917 (t0) REVERT: d 168 ASP cc_start: 0.8819 (t70) cc_final: 0.8559 (t0) REVERT: d 184 ASP cc_start: 0.8499 (m-30) cc_final: 0.7962 (m-30) REVERT: d 188 MET cc_start: 0.8644 (mmt) cc_final: 0.8354 (mmp) REVERT: d 195 GLN cc_start: 0.9048 (mt0) cc_final: 0.8843 (mt0) REVERT: e 14 LYS cc_start: 0.9627 (tttp) cc_final: 0.9205 (tppt) REVERT: e 25 MET cc_start: 0.9086 (mtm) cc_final: 0.8674 (ttm) REVERT: e 35 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8468 (mt) REVERT: e 89 THR cc_start: 0.9261 (m) cc_final: 0.8986 (p) REVERT: e 100 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.9049 (tm-30) REVERT: e 139 GLU cc_start: 0.9067 (mp0) cc_final: 0.8552 (mp0) REVERT: f 34 ARG cc_start: 0.7969 (tpp-160) cc_final: 0.7643 (tpp-160) REVERT: f 138 GLN cc_start: 0.8760 (tm-30) cc_final: 0.8475 (tm-30) REVERT: f 142 GLN cc_start: 0.9116 (tp40) cc_final: 0.8626 (tp-100) REVERT: f 148 ARG cc_start: 0.8694 (mmm160) cc_final: 0.8445 (mmm160) REVERT: f 150 TYR cc_start: 0.7757 (m-80) cc_final: 0.7175 (m-80) REVERT: g 25 TYR cc_start: 0.8738 (t80) cc_final: 0.8466 (t80) REVERT: g 29 PHE cc_start: 0.8247 (t80) cc_final: 0.7569 (t80) REVERT: g 40 THR cc_start: 0.8685 (OUTLIER) cc_final: 0.8348 (t) REVERT: g 53 GLU cc_start: 0.8113 (mp0) cc_final: 0.7748 (mp0) REVERT: g 87 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7065 (pm20) REVERT: h 1 MET cc_start: 0.7173 (ttm) cc_final: 0.6575 (tpp) REVERT: h 6 GLN cc_start: 0.8272 (pp30) cc_final: 0.7374 (pp30) REVERT: h 86 MET cc_start: 0.6755 (mmm) cc_final: 0.6355 (mmm) REVERT: i 93 ASN cc_start: 0.9449 (m-40) cc_final: 0.9187 (p0) REVERT: j 12 LYS cc_start: 0.9172 (mmmm) cc_final: 0.8900 (mmtt) REVERT: j 74 TYR cc_start: 0.8346 (m-80) cc_final: 0.7691 (m-80) REVERT: j 91 GLU cc_start: 0.8316 (tm-30) cc_final: 0.8028 (tm-30) REVERT: j 98 GLU cc_start: 0.9125 (OUTLIER) cc_final: 0.8763 (mt-10) REVERT: j 106 LYS cc_start: 0.8794 (mtpp) cc_final: 0.8443 (mmmt) REVERT: j 119 PHE cc_start: 0.9044 (t80) cc_final: 0.8371 (t80) REVERT: k 1 MET cc_start: 0.7651 (mtt) cc_final: 0.7372 (mtt) REVERT: k 5 GLN cc_start: 0.8363 (mp10) cc_final: 0.7822 (mp10) REVERT: k 8 LEU cc_start: 0.9344 (mm) cc_final: 0.8906 (mt) REVERT: k 29 HIS cc_start: 0.7286 (OUTLIER) cc_final: 0.7002 (t70) REVERT: k 88 ASN cc_start: 0.8590 (t0) cc_final: 0.8023 (t0) REVERT: k 98 ARG cc_start: 0.7997 (mtt90) cc_final: 0.7564 (mtt-85) REVERT: k 106 GLU cc_start: 0.8513 (pp20) cc_final: 0.7623 (pp20) REVERT: l 19 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.8036 (mm) REVERT: l 59 ARG cc_start: 0.8125 (mtp180) cc_final: 0.7654 (mtp85) REVERT: l 76 GLU cc_start: 0.8083 (mp0) cc_final: 0.7677 (mp0) REVERT: l 79 LEU cc_start: 0.8916 (mt) cc_final: 0.8393 (mm) REVERT: m 64 TRP cc_start: 0.8891 (m-90) cc_final: 0.8684 (m-10) REVERT: m 97 GLN cc_start: 0.8647 (mt0) cc_final: 0.8399 (mt0) REVERT: m 104 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7009 (mm-30) REVERT: m 111 GLU cc_start: 0.9077 (tp30) cc_final: 0.8540 (tp30) REVERT: m 124 LEU cc_start: 0.8444 (mp) cc_final: 0.8174 (tp) REVERT: n 65 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.8917 (mp) REVERT: n 74 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7557 (tm-30) REVERT: n 75 ILE cc_start: 0.9036 (mm) cc_final: 0.8633 (mm) REVERT: n 98 LEU cc_start: 0.8587 (mt) cc_final: 0.8367 (mt) REVERT: n 106 ASP cc_start: 0.8601 (p0) cc_final: 0.8004 (p0) REVERT: o 19 GLN cc_start: 0.9465 (tm-30) cc_final: 0.9003 (tm-30) REVERT: o 34 HIS cc_start: 0.7375 (m-70) cc_final: 0.6807 (m-70) REVERT: o 62 LEU cc_start: 0.8716 (mt) cc_final: 0.8381 (mt) REVERT: o 97 PHE cc_start: 0.8605 (m-80) cc_final: 0.7857 (m-80) REVERT: p 8 GLU cc_start: 0.8708 (mm-30) cc_final: 0.8041 (mm-30) REVERT: p 40 GLN cc_start: 0.9052 (pt0) cc_final: 0.8403 (tt0) REVERT: p 86 LYS cc_start: 0.9072 (mmtm) cc_final: 0.8770 (mmtm) REVERT: p 111 GLU cc_start: 0.7909 (tp30) cc_final: 0.7511 (mm-30) REVERT: q 102 LYS cc_start: 0.9275 (mttm) cc_final: 0.8982 (mmtm) REVERT: r 2 TYR cc_start: 0.8528 (p90) cc_final: 0.7818 (p90) REVERT: r 16 GLU cc_start: 0.8176 (tt0) cc_final: 0.7933 (tp30) REVERT: s 59 GLU cc_start: 0.9301 (OUTLIER) cc_final: 0.8675 (pp20) REVERT: s 62 ASP cc_start: 0.8193 (p0) cc_final: 0.7462 (p0) REVERT: t 42 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8330 (mp0) REVERT: t 52 GLU cc_start: 0.8013 (mm-30) cc_final: 0.7802 (mm-30) REVERT: u 23 LYS cc_start: 0.7327 (ptpp) cc_final: 0.7028 (ptpp) REVERT: u 73 ASN cc_start: 0.8380 (t0) cc_final: 0.8136 (t0) REVERT: u 95 PHE cc_start: 0.9153 (m-10) cc_final: 0.8810 (m-10) REVERT: v 73 LYS cc_start: 0.9222 (ttmm) cc_final: 0.8433 (tptt) REVERT: v 87 GLN cc_start: 0.7928 (mt0) cc_final: 0.7456 (mt0) REVERT: w 21 ARG cc_start: 0.8911 (mmt-90) cc_final: 0.8655 (mmp-170) REVERT: w 66 GLU cc_start: 0.8450 (mm-30) cc_final: 0.7763 (tm-30) REVERT: x 10 ARG cc_start: 0.8215 (ttp-170) cc_final: 0.7782 (ptp-170) REVERT: y 45 GLN cc_start: 0.8749 (pt0) cc_final: 0.7775 (tm-30) REVERT: y 49 ASP cc_start: 0.8451 (p0) cc_final: 0.7865 (p0) REVERT: z 18 LYS cc_start: 0.8937 (mtpp) cc_final: 0.8585 (mtmm) REVERT: B 4 GLN cc_start: 0.8382 (tp40) cc_final: 0.8044 (tp40) REVERT: B 6 LYS cc_start: 0.9137 (ptmt) cc_final: 0.8904 (ptmm) REVERT: B 47 TYR cc_start: 0.7418 (m-80) cc_final: 0.6702 (m-80) REVERT: B 51 ARG cc_start: 0.7560 (ptm160) cc_final: 0.6989 (ptm160) REVERT: C 35 LEU cc_start: 0.6695 (OUTLIER) cc_final: 0.6187 (tt) REVERT: D 18 PHE cc_start: 0.8622 (t80) cc_final: 0.8150 (t80) REVERT: E 51 LYS cc_start: 0.7814 (tmtt) cc_final: 0.7121 (tmtt) REVERT: F 1 MET cc_start: 0.7978 (ppp) cc_final: 0.7539 (ppp) REVERT: F 2 LYS cc_start: 0.7688 (OUTLIER) cc_final: 0.7442 (mmmm) REVERT: G 17 HIS cc_start: 0.7381 (m-70) cc_final: 0.6962 (m-70) REVERT: G 55 GLU cc_start: 0.8679 (tp30) cc_final: 0.8397 (mm-30) REVERT: G 65 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8741 (pttm) REVERT: G 68 PHE cc_start: 0.8337 (m-80) cc_final: 0.8028 (m-10) REVERT: G 89 PHE cc_start: 0.8625 (m-80) cc_final: 0.8327 (m-80) REVERT: G 90 PHE cc_start: 0.8144 (p90) cc_final: 0.7335 (p90) REVERT: G 125 PHE cc_start: 0.8042 (m-80) cc_final: 0.7507 (m-80) REVERT: G 173 LYS cc_start: 0.8539 (tptt) cc_final: 0.8034 (tptt) REVERT: G 180 ILE cc_start: 0.8658 (mt) cc_final: 0.8383 (tt) REVERT: H 5 HIS cc_start: 0.7159 (t-90) cc_final: 0.6608 (t-90) REVERT: H 57 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7572 (pm20) REVERT: H 79 LYS cc_start: 0.8909 (tppt) cc_final: 0.8673 (tppt) REVERT: H 109 GLU cc_start: 0.9066 (tt0) cc_final: 0.8797 (tt0) REVERT: H 156 LEU cc_start: 0.1990 (OUTLIER) cc_final: 0.1724 (pp) REVERT: H 195 ILE cc_start: 0.8775 (mt) cc_final: 0.8517 (tp) REVERT: I 53 GLN cc_start: 0.9079 (mm-40) cc_final: 0.8783 (mm-40) REVERT: I 56 GLU cc_start: 0.8268 (tp30) cc_final: 0.8010 (tp30) REVERT: I 68 GLU cc_start: 0.8691 (tm-30) cc_final: 0.8249 (tm-30) REVERT: I 84 ASN cc_start: 0.8498 (t0) cc_final: 0.8015 (t0) REVERT: I 115 GLN cc_start: 0.7764 (OUTLIER) cc_final: 0.7449 (pt0) REVERT: I 123 MET cc_start: 0.7327 (tpp) cc_final: 0.6855 (tpt) REVERT: I 158 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8635 (mm) REVERT: I 197 HIS cc_start: 0.7237 (OUTLIER) cc_final: 0.6428 (t70) REVERT: J 13 LYS cc_start: 0.8987 (mmmt) cc_final: 0.8167 (mmtt) REVERT: J 54 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7916 (mm-30) REVERT: J 60 GLN cc_start: 0.8864 (tt0) cc_final: 0.7556 (pt0) REVERT: J 64 GLU cc_start: 0.8601 (mm-30) cc_final: 0.7882 (mp0) REVERT: J 85 LYS cc_start: 0.8270 (mptt) cc_final: 0.7800 (mmmt) REVERT: J 96 GLN cc_start: 0.9074 (tp40) cc_final: 0.8830 (tp40) REVERT: J 131 ASN cc_start: 0.7459 (t0) cc_final: 0.6605 (m-40) REVERT: J 146 MET cc_start: 0.6654 (ttt) cc_final: 0.6369 (ttt) REVERT: K 25 TYR cc_start: 0.8506 (m-80) cc_final: 0.8261 (m-10) REVERT: K 36 ILE cc_start: 0.8729 (OUTLIER) cc_final: 0.8509 (tt) REVERT: K 44 ARG cc_start: 0.8234 (ptm160) cc_final: 0.7666 (ptp-110) REVERT: K 46 GLN cc_start: 0.8659 (tp40) cc_final: 0.8432 (tm-30) REVERT: L 30 MET cc_start: 0.8228 (tmm) cc_final: 0.7842 (tmm) REVERT: L 69 ARG cc_start: 0.7092 (mtt180) cc_final: 0.6547 (mmm-85) REVERT: L 102 TRP cc_start: 0.9065 (m-10) cc_final: 0.8675 (m-90) REVERT: L 147 ASN cc_start: 0.8528 (t0) cc_final: 0.7722 (t0) REVERT: M 15 ASN cc_start: 0.8403 (m-40) cc_final: 0.8020 (m-40) REVERT: M 26 MET cc_start: 0.8680 (ptp) cc_final: 0.8201 (pmm) REVERT: M 59 GLU cc_start: 0.8261 (tm-30) cc_final: 0.7593 (tm-30) REVERT: M 65 PHE cc_start: 0.8324 (t80) cc_final: 0.8043 (t80) REVERT: M 66 GLN cc_start: 0.9181 (mm-40) cc_final: 0.8932 (mm-40) REVERT: M 68 LYS cc_start: 0.8530 (ptpp) cc_final: 0.7788 (ptpt) REVERT: N 26 LYS cc_start: 0.7991 (ptpt) cc_final: 0.7454 (mmmt) REVERT: N 45 MET cc_start: 0.8347 (tmm) cc_final: 0.7942 (tpt) REVERT: N 51 LEU cc_start: 0.9177 (tp) cc_final: 0.8803 (tp) REVERT: N 52 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7474 (mm-30) REVERT: N 109 GLN cc_start: 0.8088 (tm-30) cc_final: 0.7516 (tm-30) REVERT: O 9 ARG cc_start: 0.7308 (ttp80) cc_final: 0.6999 (ptm-80) REVERT: O 88 MET cc_start: 0.8237 (mmm) cc_final: 0.7652 (mmm) REVERT: P 79 LYS cc_start: 0.9134 (mmtm) cc_final: 0.8911 (mmtm) REVERT: P 86 LYS cc_start: 0.7705 (tptm) cc_final: 0.7421 (mmmm) REVERT: P 105 ARG cc_start: 0.7785 (mmp80) cc_final: 0.7539 (mmp80) REVERT: Q 28 GLN cc_start: 0.8083 (mp10) cc_final: 0.7727 (mt0) REVERT: Q 65 TYR cc_start: 0.8885 (t80) cc_final: 0.8586 (t80) REVERT: Q 76 HIS cc_start: 0.6641 (m-70) cc_final: 0.6069 (m90) REVERT: Q 98 ARG cc_start: 0.8173 (mmm-85) cc_final: 0.7348 (mmm-85) REVERT: R 10 ASP cc_start: 0.8734 (t70) cc_final: 0.8099 (t70) REVERT: R 11 HIS cc_start: 0.8649 (m90) cc_final: 0.8253 (m-70) REVERT: R 33 LEU cc_start: 0.7821 (mm) cc_final: 0.7466 (mm) REVERT: R 47 LEU cc_start: 0.9450 (mm) cc_final: 0.9216 (mm) REVERT: R 67 ASP cc_start: 0.7399 (p0) cc_final: 0.7047 (p0) REVERT: R 70 ARG cc_start: 0.8736 (ptp90) cc_final: 0.8241 (mtp85) REVERT: R 80 MET cc_start: 0.8717 (mtm) cc_final: 0.8245 (tpp) REVERT: R 100 ARG cc_start: 0.8557 (mmm160) cc_final: 0.7930 (mtp180) REVERT: R 102 LYS cc_start: 0.8813 (tttt) cc_final: 0.8439 (tttm) REVERT: S 61 ASN cc_start: 0.9005 (t0) cc_final: 0.8515 (t0) REVERT: T 77 TYR cc_start: 0.9104 (t80) cc_final: 0.8769 (t80) REVERT: U 5 ARG cc_start: 0.8352 (ptp90) cc_final: 0.7731 (ptp90) REVERT: U 13 LYS cc_start: 0.8543 (mmtp) cc_final: 0.8319 (mmtp) REVERT: U 17 TYR cc_start: 0.8015 (m-80) cc_final: 0.7721 (m-80) REVERT: U 18 GLN cc_start: 0.9242 (mp10) cc_final: 0.8920 (mp10) REVERT: U 63 GLN cc_start: 0.8144 (mm-40) cc_final: 0.7718 (mm-40) REVERT: V 35 LYS cc_start: 0.8501 (tttt) cc_final: 0.8047 (ttpt) REVERT: V 61 ARG cc_start: 0.8360 (ptm160) cc_final: 0.8039 (mtp-110) REVERT: V 68 LYS cc_start: 0.9241 (tttp) cc_final: 0.8554 (ttmm) REVERT: V 72 TRP cc_start: 0.7961 (m100) cc_final: 0.7500 (m100) REVERT: W 31 TYR cc_start: 0.8064 (m-80) cc_final: 0.7720 (m-80) REVERT: W 37 LYS cc_start: 0.8985 (mtpt) cc_final: 0.8451 (mtpp) REVERT: W 47 ARG cc_start: 0.6907 (mmt-90) cc_final: 0.6607 (mpt180) REVERT: W 56 ARG cc_start: 0.8945 (mtm110) cc_final: 0.8107 (ttm-80) REVERT: W 59 LYS cc_start: 0.9330 (mttt) cc_final: 0.8824 (mtmt) REVERT: X 15 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8680 (mp) REVERT: X 20 LYS cc_start: 0.9183 (ttpp) cc_final: 0.8806 (tppt) REVERT: X 31 ARG cc_start: 0.9212 (ttm-80) cc_final: 0.8660 (ttm-80) REVERT: X 72 GLU cc_start: 0.8381 (tp30) cc_final: 0.8075 (tp30) REVERT: Y 26 MET cc_start: 0.8186 (ttt) cc_final: 0.7744 (tpp) REVERT: Y 27 MET cc_start: 0.8708 (tmm) cc_final: 0.8451 (tpt) REVERT: 8 3 LYS cc_start: 0.5770 (mmtm) cc_final: 0.5169 (mmtm) REVERT: 8 92 MET cc_start: 0.3350 (ttt) cc_final: 0.2025 (ppp) REVERT: 8 99 MET cc_start: 0.5556 (tpp) cc_final: 0.4980 (tpp) REVERT: 8 136 ASN cc_start: 0.8710 (m-40) cc_final: 0.7372 (p0) REVERT: 8 140 MET cc_start: 0.7101 (mmm) cc_final: 0.6894 (mpp) REVERT: 8 261 MET cc_start: 0.7562 (tmm) cc_final: 0.6827 (tpp) REVERT: 8 285 GLU cc_start: 0.8259 (mp0) cc_final: 0.7838 (mp0) REVERT: 8 350 MET cc_start: 0.6724 (ptm) cc_final: 0.6262 (tmm) REVERT: 8 369 MET cc_start: 0.7520 (tpp) cc_final: 0.7011 (mtp) outliers start: 328 outliers final: 257 residues processed: 1915 average time/residue: 1.5050 time to fit residues: 4964.4722 Evaluate side-chains 1969 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1690 time to evaluate : 6.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain i residue 11 GLN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 129 LYS Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 3 HIS Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 51 SER 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 C residue 35 LEU Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 130 ASN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 178 GLU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 115 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 35 ARG Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 152 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 211 PHE Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 270 ARG Chi-restraints excluded: chain 8 residue 328 ARG Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 384 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 958 optimal weight: 10.0000 chunk 1009 optimal weight: 10.0000 chunk 920 optimal weight: 20.0000 chunk 981 optimal weight: 10.0000 chunk 1008 optimal weight: 20.0000 chunk 590 optimal weight: 10.0000 chunk 427 optimal weight: 10.0000 chunk 770 optimal weight: 10.0000 chunk 301 optimal weight: 6.9990 chunk 887 optimal weight: 20.0000 chunk 928 optimal weight: 10.0000 overall best weight: 9.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 250 GLN c 130 GLN c 134 HIS ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 57 ASN ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN y 25 GLN z 8 GLN C 45 HIS F 35 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 GLN ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.4724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.106 166134 Z= 0.454 Angle : 0.819 15.478 248151 Z= 0.412 Chirality : 0.044 0.344 31687 Planarity : 0.006 0.117 13592 Dihedral : 23.580 176.169 82178 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 27.67 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.81 % Favored : 88.00 % Rotamer: Outliers : 7.04 % Allowed : 29.15 % Favored : 63.82 % 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: -2.60 (0.10), residues: 6281 helix: -0.64 (0.11), residues: 1960 sheet: -1.90 (0.16), residues: 983 loop : -2.40 (0.10), residues: 3338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP P 43 HIS 0.026 0.002 HIS 8 119 PHE 0.044 0.003 PHE D 18 TYR 0.044 0.003 TYR Q 37 ARG 0.018 0.001 ARG j 34 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2047 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1680 time to evaluate : 6.592 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 22 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8270 (mp0) REVERT: b 25 LYS cc_start: 0.8539 (mttt) cc_final: 0.8026 (mptt) REVERT: b 34 GLU cc_start: 0.7728 (tm-30) cc_final: 0.7412 (tm-30) REVERT: b 86 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.7064 (tpp80) REVERT: b 114 GLN cc_start: 0.8503 (mm-40) cc_final: 0.8172 (mm-40) REVERT: b 224 MET cc_start: 0.8799 (mmt) cc_final: 0.8599 (mmt) REVERT: c 64 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8506 (mp0) REVERT: c 86 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.6750 (pm20) REVERT: c 89 GLU cc_start: 0.7148 (tp30) cc_final: 0.6797 (tp30) REVERT: c 128 ARG cc_start: 0.8482 (mtm-85) cc_final: 0.8099 (mtp85) REVERT: c 131 ASP cc_start: 0.7911 (t70) cc_final: 0.7467 (t70) REVERT: c 133 THR cc_start: 0.7533 (t) cc_final: 0.6889 (t) REVERT: c 204 LYS cc_start: 0.8668 (ptpt) cc_final: 0.7950 (ptmm) REVERT: d 1 MET cc_start: 0.7486 (mmt) cc_final: 0.7221 (mmt) REVERT: d 46 GLN cc_start: 0.8972 (mp10) cc_final: 0.8495 (mp10) REVERT: d 69 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7506 (ptp90) REVERT: d 100 MET cc_start: 0.9142 (OUTLIER) cc_final: 0.8762 (mtm) REVERT: d 138 LEU cc_start: 0.9130 (mm) cc_final: 0.8846 (mm) REVERT: d 145 ASP cc_start: 0.6703 (t0) cc_final: 0.6156 (t0) REVERT: d 168 ASP cc_start: 0.8833 (t70) cc_final: 0.8377 (t0) REVERT: d 184 ASP cc_start: 0.8471 (m-30) cc_final: 0.7934 (m-30) REVERT: d 188 MET cc_start: 0.8629 (mmt) cc_final: 0.8329 (mmp) REVERT: d 195 GLN cc_start: 0.9072 (mt0) cc_final: 0.8848 (mt0) REVERT: e 14 LYS cc_start: 0.9630 (tttp) cc_final: 0.9214 (tppt) REVERT: e 89 THR cc_start: 0.9279 (m) cc_final: 0.8886 (p) REVERT: e 100 GLU cc_start: 0.9338 (OUTLIER) cc_final: 0.9042 (tm-30) REVERT: e 139 GLU cc_start: 0.9065 (mp0) cc_final: 0.8495 (mp0) REVERT: e 176 PHE cc_start: 0.5194 (m-10) cc_final: 0.4759 (m-10) REVERT: f 115 GLN cc_start: 0.8589 (tp-100) cc_final: 0.8201 (tp-100) REVERT: f 138 GLN cc_start: 0.8717 (tm-30) cc_final: 0.8440 (tm-30) REVERT: f 142 GLN cc_start: 0.9200 (tp40) cc_final: 0.8671 (tp-100) REVERT: f 148 ARG cc_start: 0.8729 (mmm160) cc_final: 0.8466 (mmm160) REVERT: f 150 TYR cc_start: 0.7650 (m-80) cc_final: 0.6876 (m-80) REVERT: g 25 TYR cc_start: 0.8875 (t80) cc_final: 0.8646 (t80) REVERT: g 29 PHE cc_start: 0.8329 (t80) cc_final: 0.7633 (t80) REVERT: g 53 GLU cc_start: 0.8377 (mp0) cc_final: 0.7920 (mp0) REVERT: g 87 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7015 (pm20) REVERT: h 1 MET cc_start: 0.7113 (ttm) cc_final: 0.6527 (tpp) REVERT: h 6 GLN cc_start: 0.8310 (pp30) cc_final: 0.7374 (pp30) REVERT: h 86 MET cc_start: 0.6578 (mmm) cc_final: 0.6288 (mmm) REVERT: j 74 TYR cc_start: 0.8433 (m-80) cc_final: 0.7921 (m-80) REVERT: j 91 GLU cc_start: 0.8367 (tm-30) cc_final: 0.7484 (tm-30) REVERT: j 98 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8870 (mt-10) REVERT: j 119 PHE cc_start: 0.9190 (t80) cc_final: 0.8878 (t80) REVERT: k 1 MET cc_start: 0.7936 (mtt) cc_final: 0.7632 (mtt) REVERT: k 29 HIS cc_start: 0.7573 (OUTLIER) cc_final: 0.7308 (t70) REVERT: k 45 GLU cc_start: 0.7977 (mp0) cc_final: 0.7738 (mp0) REVERT: k 88 ASN cc_start: 0.8559 (t0) cc_final: 0.7985 (t0) REVERT: k 98 ARG cc_start: 0.8053 (mtt90) cc_final: 0.7568 (mtt-85) REVERT: k 106 GLU cc_start: 0.8703 (pp20) cc_final: 0.7685 (pp20) REVERT: l 19 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8020 (mm) REVERT: l 76 GLU cc_start: 0.8162 (mp0) cc_final: 0.7783 (mp0) REVERT: m 64 TRP cc_start: 0.8944 (m-90) cc_final: 0.8711 (m-10) REVERT: m 97 GLN cc_start: 0.8686 (mt0) cc_final: 0.8426 (mt0) REVERT: m 104 GLU cc_start: 0.7305 (mm-30) cc_final: 0.6813 (mm-30) REVERT: m 124 LEU cc_start: 0.8494 (mp) cc_final: 0.8242 (tp) REVERT: n 24 MET cc_start: 0.8814 (mmt) cc_final: 0.8258 (mmm) REVERT: n 65 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.8846 (mp) REVERT: n 74 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7630 (tm-30) REVERT: n 75 ILE cc_start: 0.9091 (mm) cc_final: 0.8769 (mm) REVERT: n 98 LEU cc_start: 0.8835 (mt) cc_final: 0.8614 (mt) REVERT: n 102 PHE cc_start: 0.8704 (m-80) cc_final: 0.8190 (m-80) REVERT: n 106 ASP cc_start: 0.8917 (p0) cc_final: 0.8260 (p0) REVERT: o 19 GLN cc_start: 0.9510 (tm-30) cc_final: 0.9008 (tm-30) REVERT: o 34 HIS cc_start: 0.7509 (m-70) cc_final: 0.6957 (m-70) REVERT: o 62 LEU cc_start: 0.8716 (mt) cc_final: 0.8329 (mt) REVERT: o 68 LYS cc_start: 0.8556 (mttt) cc_final: 0.8138 (mmmm) REVERT: o 97 PHE cc_start: 0.8643 (m-80) cc_final: 0.8433 (m-80) REVERT: p 86 LYS cc_start: 0.9096 (mmtm) cc_final: 0.8828 (mmtm) REVERT: p 111 GLU cc_start: 0.7907 (tp30) cc_final: 0.7552 (mm-30) REVERT: q 43 GLN cc_start: 0.8805 (mt0) cc_final: 0.8332 (mp10) REVERT: q 102 LYS cc_start: 0.9377 (mttm) cc_final: 0.9077 (mmtm) REVERT: r 2 TYR cc_start: 0.8707 (p90) cc_final: 0.8201 (p90) REVERT: r 16 GLU cc_start: 0.8187 (tt0) cc_final: 0.7873 (tp30) REVERT: r 81 LYS cc_start: 0.9506 (mmmm) cc_final: 0.8860 (mmmm) REVERT: s 59 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.8848 (pp20) REVERT: s 62 ASP cc_start: 0.8363 (p0) cc_final: 0.7913 (p0) REVERT: t 42 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8615 (mp0) REVERT: u 39 ASN cc_start: 0.8541 (OUTLIER) cc_final: 0.7768 (p0) REVERT: u 73 ASN cc_start: 0.8413 (t0) cc_final: 0.8210 (t0) REVERT: u 95 PHE cc_start: 0.9136 (m-10) cc_final: 0.8749 (m-10) REVERT: v 53 LYS cc_start: 0.8835 (mttt) cc_final: 0.8561 (mtmt) REVERT: v 55 GLU cc_start: 0.8828 (pm20) cc_final: 0.8361 (pm20) REVERT: v 57 TYR cc_start: 0.8431 (m-80) cc_final: 0.7731 (m-80) REVERT: v 73 LYS cc_start: 0.9249 (ttmm) cc_final: 0.8486 (tptt) REVERT: v 75 GLN cc_start: 0.8843 (tp40) cc_final: 0.8568 (tp40) REVERT: v 87 GLN cc_start: 0.7926 (mt0) cc_final: 0.7464 (mt0) REVERT: w 66 GLU cc_start: 0.8470 (mm-30) cc_final: 0.7655 (tm-30) REVERT: x 10 ARG cc_start: 0.8223 (ttp-170) cc_final: 0.7784 (ptp-170) REVERT: y 38 GLN cc_start: 0.8355 (tp40) cc_final: 0.8101 (tp-100) REVERT: y 45 GLN cc_start: 0.8830 (pt0) cc_final: 0.8002 (tm-30) REVERT: z 18 LYS cc_start: 0.9052 (mtpp) cc_final: 0.8694 (mtmm) REVERT: B 4 GLN cc_start: 0.8432 (tp40) cc_final: 0.8149 (tp40) REVERT: B 6 LYS cc_start: 0.9142 (ptmt) cc_final: 0.8886 (ptmm) REVERT: B 47 TYR cc_start: 0.7829 (m-80) cc_final: 0.7249 (m-80) REVERT: C 35 LEU cc_start: 0.6542 (OUTLIER) cc_final: 0.5953 (tt) REVERT: C 48 TYR cc_start: 0.8338 (m-80) cc_final: 0.7566 (m-80) REVERT: E 51 LYS cc_start: 0.8017 (tmtt) cc_final: 0.7230 (tmtt) REVERT: F 1 MET cc_start: 0.8012 (ppp) cc_final: 0.7570 (ppp) REVERT: F 2 LYS cc_start: 0.7726 (OUTLIER) cc_final: 0.7183 (mmmt) REVERT: G 55 GLU cc_start: 0.8837 (tp30) cc_final: 0.8421 (tm-30) REVERT: G 57 ASN cc_start: 0.8928 (t0) cc_final: 0.8633 (t0) REVERT: G 65 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8735 (pttm) REVERT: G 68 PHE cc_start: 0.8344 (m-80) cc_final: 0.8005 (m-10) REVERT: G 89 PHE cc_start: 0.8701 (m-80) cc_final: 0.8402 (m-80) REVERT: G 90 PHE cc_start: 0.8111 (p90) cc_final: 0.7471 (p90) REVERT: G 125 PHE cc_start: 0.7988 (m-80) cc_final: 0.7422 (m-80) REVERT: G 173 LYS cc_start: 0.8572 (tptt) cc_final: 0.8353 (tptt) REVERT: H 5 HIS cc_start: 0.7007 (t-90) cc_final: 0.6599 (t-90) REVERT: H 57 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7670 (pm20) REVERT: H 79 LYS cc_start: 0.8921 (tppt) cc_final: 0.8696 (tppt) REVERT: H 109 GLU cc_start: 0.9170 (tt0) cc_final: 0.8887 (tt0) REVERT: H 134 LYS cc_start: 0.7367 (OUTLIER) cc_final: 0.5611 (tppt) REVERT: H 156 LEU cc_start: 0.2177 (OUTLIER) cc_final: 0.1899 (pp) REVERT: H 195 ILE cc_start: 0.8755 (mt) cc_final: 0.8504 (tp) REVERT: I 53 GLN cc_start: 0.9053 (mm-40) cc_final: 0.8751 (mm-40) REVERT: I 56 GLU cc_start: 0.8269 (tp30) cc_final: 0.7985 (tp30) REVERT: I 84 ASN cc_start: 0.8617 (t0) cc_final: 0.8079 (t0) REVERT: I 158 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8628 (mm) REVERT: I 197 HIS cc_start: 0.7397 (OUTLIER) cc_final: 0.6489 (t70) REVERT: J 13 LYS cc_start: 0.9005 (mmmt) cc_final: 0.8265 (mmtt) REVERT: J 53 ARG cc_start: 0.8167 (ttm-80) cc_final: 0.7252 (ttm-80) REVERT: J 54 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7989 (mm-30) REVERT: J 60 GLN cc_start: 0.8932 (tt0) cc_final: 0.7768 (tm-30) REVERT: J 64 GLU cc_start: 0.8671 (mm-30) cc_final: 0.7948 (mp0) REVERT: J 85 LYS cc_start: 0.8330 (mptt) cc_final: 0.7869 (mmmt) REVERT: J 96 GLN cc_start: 0.9017 (tp40) cc_final: 0.8650 (tp40) REVERT: J 131 ASN cc_start: 0.7654 (t0) cc_final: 0.6643 (m-40) REVERT: J 146 MET cc_start: 0.6868 (ttt) cc_final: 0.6607 (ttt) REVERT: K 25 TYR cc_start: 0.8601 (m-80) cc_final: 0.8236 (m-80) REVERT: K 62 MET cc_start: 0.8211 (mmm) cc_final: 0.7849 (tpp) REVERT: L 30 MET cc_start: 0.8224 (tmm) cc_final: 0.7550 (tmm) REVERT: L 69 ARG cc_start: 0.7117 (mtt180) cc_final: 0.6515 (mmm-85) REVERT: L 102 TRP cc_start: 0.9171 (m-10) cc_final: 0.8772 (m-90) REVERT: L 147 ASN cc_start: 0.8632 (t0) cc_final: 0.7870 (t0) REVERT: M 15 ASN cc_start: 0.8488 (m-40) cc_final: 0.8121 (m-40) REVERT: M 26 MET cc_start: 0.8707 (ptp) cc_final: 0.8243 (pmm) REVERT: M 32 LYS cc_start: 0.9268 (mmmm) cc_final: 0.8943 (mmmm) REVERT: M 49 LYS cc_start: 0.8532 (mttt) cc_final: 0.8189 (mttt) REVERT: M 59 GLU cc_start: 0.8270 (tm-30) cc_final: 0.7707 (tm-30) REVERT: M 65 PHE cc_start: 0.8451 (t80) cc_final: 0.8224 (t80) REVERT: M 68 LYS cc_start: 0.8780 (ptpp) cc_final: 0.8053 (ptpt) REVERT: N 26 LYS cc_start: 0.8073 (ptpt) cc_final: 0.7614 (mmmt) REVERT: N 35 GLU cc_start: 0.8325 (tp30) cc_final: 0.7939 (tp30) REVERT: N 45 MET cc_start: 0.8471 (tmm) cc_final: 0.7943 (tpp) REVERT: N 51 LEU cc_start: 0.9192 (tp) cc_final: 0.8941 (tp) REVERT: N 122 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.7118 (ttt90) REVERT: O 88 MET cc_start: 0.8313 (mmm) cc_final: 0.7797 (mmm) REVERT: P 79 LYS cc_start: 0.9131 (mmtm) cc_final: 0.8845 (mmtm) REVERT: P 86 LYS cc_start: 0.7766 (tptm) cc_final: 0.7356 (mmmm) REVERT: P 105 ARG cc_start: 0.8258 (mmp80) cc_final: 0.7909 (mmp80) REVERT: P 112 VAL cc_start: 0.8452 (m) cc_final: 0.7871 (m) REVERT: Q 28 GLN cc_start: 0.8321 (mp10) cc_final: 0.7926 (mt0) REVERT: Q 76 HIS cc_start: 0.6654 (m-70) cc_final: 0.6062 (m90) REVERT: Q 88 ASP cc_start: 0.7654 (OUTLIER) cc_final: 0.7262 (m-30) REVERT: Q 98 ARG cc_start: 0.8217 (mmm-85) cc_final: 0.7326 (mmm-85) REVERT: R 33 LEU cc_start: 0.7974 (mm) cc_final: 0.7618 (mm) REVERT: R 47 LEU cc_start: 0.9510 (mm) cc_final: 0.9284 (mm) REVERT: R 70 ARG cc_start: 0.8765 (ptp90) cc_final: 0.8430 (mtm110) REVERT: R 80 MET cc_start: 0.8802 (mtm) cc_final: 0.8283 (tpp) REVERT: R 100 ARG cc_start: 0.8441 (mmm160) cc_final: 0.7825 (mtp180) REVERT: R 102 LYS cc_start: 0.9034 (tttt) cc_final: 0.8713 (tttm) REVERT: S 61 ASN cc_start: 0.9027 (t0) cc_final: 0.8519 (t0) REVERT: T 9 LYS cc_start: 0.9360 (pttm) cc_final: 0.8953 (ptpp) REVERT: U 5 ARG cc_start: 0.8426 (ptp90) cc_final: 0.7978 (ptp90) REVERT: U 13 LYS cc_start: 0.8519 (mmtp) cc_final: 0.8301 (mmtm) REVERT: U 63 GLN cc_start: 0.8157 (mm-40) cc_final: 0.7676 (mm-40) REVERT: V 17 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7439 (mt-10) REVERT: V 35 LYS cc_start: 0.8559 (tttt) cc_final: 0.8097 (ttpt) REVERT: V 68 LYS cc_start: 0.9323 (tttp) cc_final: 0.8663 (ttmm) REVERT: V 72 TRP cc_start: 0.7999 (m100) cc_final: 0.7449 (m100) REVERT: W 31 TYR cc_start: 0.8054 (m-80) cc_final: 0.7701 (m-80) REVERT: W 47 ARG cc_start: 0.7221 (mmt-90) cc_final: 0.6739 (mpt180) REVERT: W 56 ARG cc_start: 0.9003 (mtm110) cc_final: 0.8129 (ttm-80) REVERT: W 59 LYS cc_start: 0.9323 (mttt) cc_final: 0.8720 (mtmt) REVERT: X 15 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8689 (mp) REVERT: X 20 LYS cc_start: 0.9243 (ttpp) cc_final: 0.8875 (tppt) REVERT: X 31 ARG cc_start: 0.9234 (ttm-80) cc_final: 0.8764 (ttm-80) REVERT: Y 26 MET cc_start: 0.8273 (ttt) cc_final: 0.7783 (tpp) REVERT: Y 27 MET cc_start: 0.8752 (tmm) cc_final: 0.8432 (tpt) REVERT: 8 92 MET cc_start: 0.3642 (ttt) cc_final: 0.2409 (ppp) REVERT: 8 99 MET cc_start: 0.5981 (tpp) cc_final: 0.5396 (tpp) REVERT: 8 136 ASN cc_start: 0.8859 (m-40) cc_final: 0.7792 (p0) REVERT: 8 261 MET cc_start: 0.7576 (tmm) cc_final: 0.6950 (tpp) REVERT: 8 285 GLU cc_start: 0.8271 (mp0) cc_final: 0.7847 (mp0) REVERT: 8 350 MET cc_start: 0.6773 (ptm) cc_final: 0.6304 (tmm) outliers start: 367 outliers final: 301 residues processed: 1860 average time/residue: 1.4802 time to fit residues: 4731.7647 Evaluate side-chains 1981 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1657 time to evaluate : 6.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 250 GLN 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 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 69 ARG Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 153 LEU Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 60 GLN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 48 LEU Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 3 VAL 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 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 26 MET Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 9 LYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 178 GLU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 93 LYS Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 115 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 35 ARG Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 152 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 211 PHE Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 270 ARG Chi-restraints excluded: chain 8 residue 328 ARG Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 384 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 978 optimal weight: 5.9990 chunk 644 optimal weight: 10.0000 chunk 1038 optimal weight: 10.0000 chunk 633 optimal weight: 20.0000 chunk 492 optimal weight: 1.9990 chunk 721 optimal weight: 10.0000 chunk 1088 optimal weight: 10.0000 chunk 1002 optimal weight: 7.9990 chunk 867 optimal weight: 10.0000 chunk 90 optimal weight: 9.9990 chunk 669 optimal weight: 10.0000 overall best weight: 7.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 250 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 63 GLN g 145 ASN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 GLN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 73 ASN n 107 ASN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 8 GLN C 45 HIS D 29 GLN F 35 GLN ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.4780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.109 166134 Z= 0.357 Angle : 0.748 15.282 248151 Z= 0.379 Chirality : 0.041 0.331 31687 Planarity : 0.006 0.086 13592 Dihedral : 23.612 175.852 82178 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 24.85 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.67 % Favored : 89.16 % Rotamer: Outliers : 6.56 % Allowed : 29.91 % Favored : 63.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.10), residues: 6281 helix: -0.62 (0.11), residues: 1968 sheet: -1.94 (0.16), residues: 978 loop : -2.33 (0.10), residues: 3335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP P 43 HIS 0.026 0.002 HIS 8 119 PHE 0.051 0.002 PHE D 18 TYR 0.023 0.002 TYR o 99 ARG 0.021 0.001 ARG j 34 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12562 Ramachandran restraints generated. 6281 Oldfield, 0 Emsley, 6281 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2023 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 1681 time to evaluate : 6.375 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 22 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8279 (mp0) REVERT: b 25 LYS cc_start: 0.8524 (mttt) cc_final: 0.8014 (mptt) REVERT: b 34 GLU cc_start: 0.7696 (tm-30) cc_final: 0.7380 (tm-30) REVERT: b 86 ARG cc_start: 0.8574 (OUTLIER) cc_final: 0.7016 (tpp80) REVERT: b 114 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8169 (mm-40) REVERT: c 86 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.6802 (pm20) REVERT: c 89 GLU cc_start: 0.7184 (tp30) cc_final: 0.6849 (tp30) REVERT: c 128 ARG cc_start: 0.8450 (mtm-85) cc_final: 0.8082 (mtp85) REVERT: c 131 ASP cc_start: 0.7825 (t70) cc_final: 0.7367 (t0) REVERT: c 133 THR cc_start: 0.7466 (t) cc_final: 0.6784 (t) REVERT: c 204 LYS cc_start: 0.8725 (ptpt) cc_final: 0.7961 (ptmm) REVERT: d 46 GLN cc_start: 0.8954 (mp10) cc_final: 0.8496 (mp10) REVERT: d 69 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.7450 (ptp90) REVERT: d 100 MET cc_start: 0.9087 (OUTLIER) cc_final: 0.8760 (mtm) REVERT: d 138 LEU cc_start: 0.9201 (mm) cc_final: 0.8979 (mm) REVERT: d 139 LYS cc_start: 0.9149 (ttpt) cc_final: 0.8837 (tppp) REVERT: d 145 ASP cc_start: 0.6659 (t0) cc_final: 0.6120 (t0) REVERT: d 168 ASP cc_start: 0.8851 (t70) cc_final: 0.8573 (t0) REVERT: d 184 ASP cc_start: 0.8464 (m-30) cc_final: 0.7943 (m-30) REVERT: d 188 MET cc_start: 0.8545 (mmt) cc_final: 0.8307 (mmp) REVERT: d 195 GLN cc_start: 0.9065 (mt0) cc_final: 0.8849 (mt0) REVERT: e 14 LYS cc_start: 0.9627 (tttp) cc_final: 0.9198 (tppt) REVERT: e 25 MET cc_start: 0.9185 (mtm) cc_final: 0.8688 (ttm) REVERT: e 89 THR cc_start: 0.9241 (m) cc_final: 0.8960 (p) REVERT: e 100 GLU cc_start: 0.9348 (OUTLIER) cc_final: 0.9019 (tm-30) REVERT: e 139 GLU cc_start: 0.9055 (mp0) cc_final: 0.8466 (mp0) REVERT: f 138 GLN cc_start: 0.8714 (tm-30) cc_final: 0.8449 (tm-30) REVERT: f 142 GLN cc_start: 0.9153 (tp40) cc_final: 0.8645 (tp-100) REVERT: f 148 ARG cc_start: 0.8725 (mmm160) cc_final: 0.8464 (mmm160) REVERT: f 150 TYR cc_start: 0.7649 (m-80) cc_final: 0.6844 (m-80) REVERT: g 25 TYR cc_start: 0.8840 (t80) cc_final: 0.8546 (t80) REVERT: g 29 PHE cc_start: 0.8271 (t80) cc_final: 0.7539 (t80) REVERT: g 53 GLU cc_start: 0.8324 (mp0) cc_final: 0.7869 (mp0) REVERT: g 76 GLU cc_start: 0.3285 (mm-30) cc_final: 0.3083 (mm-30) REVERT: g 87 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.6984 (pm20) REVERT: g 129 GLU cc_start: 0.8017 (pm20) cc_final: 0.7745 (mp0) REVERT: h 1 MET cc_start: 0.7071 (ttm) cc_final: 0.6588 (tmm) REVERT: h 6 GLN cc_start: 0.8235 (pp30) cc_final: 0.7816 (pp30) REVERT: h 86 MET cc_start: 0.6576 (mmm) cc_final: 0.6292 (mmm) REVERT: i 102 ARG cc_start: 0.8329 (tpt-90) cc_final: 0.8105 (tpt-90) REVERT: j 74 TYR cc_start: 0.8440 (m-80) cc_final: 0.7955 (m-80) REVERT: j 91 GLU cc_start: 0.8361 (tm-30) cc_final: 0.7636 (tm-30) REVERT: j 98 GLU cc_start: 0.9203 (OUTLIER) cc_final: 0.8873 (mt-10) REVERT: j 119 PHE cc_start: 0.9153 (t80) cc_final: 0.8870 (t80) REVERT: k 1 MET cc_start: 0.7852 (mtt) cc_final: 0.7468 (mtt) REVERT: k 29 HIS cc_start: 0.7451 (OUTLIER) cc_final: 0.7174 (t70) REVERT: k 88 ASN cc_start: 0.8595 (t0) cc_final: 0.7962 (t0) REVERT: k 98 ARG cc_start: 0.8020 (mtt90) cc_final: 0.7525 (mtt-85) REVERT: k 106 GLU cc_start: 0.8609 (pp20) cc_final: 0.7654 (pp20) REVERT: l 19 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.8097 (mm) REVERT: l 76 GLU cc_start: 0.8135 (mp0) cc_final: 0.7743 (mp0) REVERT: m 64 TRP cc_start: 0.8924 (m-90) cc_final: 0.8698 (m-10) REVERT: m 97 GLN cc_start: 0.8694 (mt0) cc_final: 0.8439 (mt0) REVERT: m 104 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6845 (mm-30) REVERT: m 111 GLU cc_start: 0.9169 (tp30) cc_final: 0.8825 (tp30) REVERT: n 24 MET cc_start: 0.8795 (mmt) cc_final: 0.8191 (mmm) REVERT: n 65 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.8890 (mp) REVERT: n 74 GLU cc_start: 0.8215 (tm-30) cc_final: 0.7670 (tm-30) REVERT: n 75 ILE cc_start: 0.9048 (mm) cc_final: 0.8683 (mm) REVERT: n 102 PHE cc_start: 0.8752 (m-80) cc_final: 0.8186 (m-80) REVERT: n 106 ASP cc_start: 0.8651 (p0) cc_final: 0.7895 (p0) REVERT: n 107 ASN cc_start: 0.8899 (OUTLIER) cc_final: 0.8629 (t0) REVERT: o 19 GLN cc_start: 0.9508 (tm-30) cc_final: 0.8975 (tm-30) REVERT: o 34 HIS cc_start: 0.7455 (m-70) cc_final: 0.6891 (m-70) REVERT: o 62 LEU cc_start: 0.8680 (mt) cc_final: 0.8331 (mt) REVERT: o 68 LYS cc_start: 0.8547 (mttt) cc_final: 0.8127 (mmmm) REVERT: o 97 PHE cc_start: 0.8611 (m-80) cc_final: 0.7894 (m-80) REVERT: p 8 GLU cc_start: 0.8788 (mm-30) cc_final: 0.8128 (mm-30) REVERT: p 40 GLN cc_start: 0.9139 (pt0) cc_final: 0.8520 (tt0) REVERT: p 86 LYS cc_start: 0.9099 (mmtm) cc_final: 0.8806 (mmtm) REVERT: p 111 GLU cc_start: 0.7937 (tp30) cc_final: 0.7647 (mm-30) REVERT: q 43 GLN cc_start: 0.8788 (mt0) cc_final: 0.8305 (mp10) REVERT: q 102 LYS cc_start: 0.9332 (mttm) cc_final: 0.9033 (mmtm) REVERT: r 2 TYR cc_start: 0.8583 (p90) cc_final: 0.8081 (p90) REVERT: r 16 GLU cc_start: 0.8167 (tt0) cc_final: 0.7886 (tp30) REVERT: r 81 LYS cc_start: 0.9577 (mmmm) cc_final: 0.8898 (mmmm) REVERT: s 59 GLU cc_start: 0.9329 (OUTLIER) cc_final: 0.8861 (pp20) REVERT: s 62 ASP cc_start: 0.8434 (p0) cc_final: 0.7922 (p0) REVERT: t 5 GLU cc_start: 0.9155 (tm-30) cc_final: 0.8902 (tm-30) REVERT: t 42 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8246 (mp0) REVERT: t 76 ARG cc_start: 0.8257 (ttm-80) cc_final: 0.7918 (ttm-80) REVERT: u 39 ASN cc_start: 0.8493 (OUTLIER) cc_final: 0.7734 (p0) REVERT: u 73 ASN cc_start: 0.8365 (t0) cc_final: 0.8155 (t0) REVERT: u 95 PHE cc_start: 0.9209 (m-10) cc_final: 0.8880 (m-80) REVERT: v 75 GLN cc_start: 0.8828 (tp40) cc_final: 0.8527 (tp40) REVERT: v 87 GLN cc_start: 0.7922 (mt0) cc_final: 0.7442 (mt0) REVERT: w 21 ARG cc_start: 0.8979 (mmt-90) cc_final: 0.8690 (mmp-170) REVERT: w 66 GLU cc_start: 0.8480 (mm-30) cc_final: 0.7680 (tm-30) REVERT: w 74 LYS cc_start: 0.8745 (mttt) cc_final: 0.8523 (mttt) REVERT: x 10 ARG cc_start: 0.8216 (ttp-170) cc_final: 0.7832 (ptp-170) REVERT: y 38 GLN cc_start: 0.8290 (tp40) cc_final: 0.8055 (tp-100) REVERT: y 45 GLN cc_start: 0.8803 (pt0) cc_final: 0.7984 (tm-30) REVERT: z 18 LYS cc_start: 0.9031 (mtpp) cc_final: 0.8673 (mtmm) REVERT: B 4 GLN cc_start: 0.8442 (tp40) cc_final: 0.8166 (tp40) REVERT: B 6 LYS cc_start: 0.9151 (ptmt) cc_final: 0.8901 (ptmm) REVERT: B 47 TYR cc_start: 0.7661 (m-80) cc_final: 0.7278 (m-80) REVERT: C 48 TYR cc_start: 0.8291 (m-80) cc_final: 0.7566 (m-80) REVERT: E 51 LYS cc_start: 0.7945 (tmtt) cc_final: 0.7244 (tmtt) REVERT: F 1 MET cc_start: 0.8068 (ppp) cc_final: 0.7638 (ppp) REVERT: F 2 LYS cc_start: 0.7749 (OUTLIER) cc_final: 0.7174 (mmmt) REVERT: F 35 GLN cc_start: 0.8981 (pt0) cc_final: 0.8773 (pt0) REVERT: G 17 HIS cc_start: 0.7355 (m-70) cc_final: 0.6858 (m-70) REVERT: G 55 GLU cc_start: 0.8848 (tp30) cc_final: 0.8412 (mm-30) REVERT: G 57 ASN cc_start: 0.8927 (t0) cc_final: 0.8571 (t0) REVERT: G 65 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8734 (pttm) REVERT: G 68 PHE cc_start: 0.8330 (m-80) cc_final: 0.7958 (m-10) REVERT: G 89 PHE cc_start: 0.8730 (m-80) cc_final: 0.8462 (m-80) REVERT: G 90 PHE cc_start: 0.8070 (p90) cc_final: 0.7433 (p90) REVERT: G 125 PHE cc_start: 0.8058 (m-80) cc_final: 0.7475 (m-80) REVERT: G 173 LYS cc_start: 0.8566 (tptt) cc_final: 0.8357 (tptt) REVERT: H 5 HIS cc_start: 0.6999 (t-90) cc_final: 0.6578 (t-90) REVERT: H 57 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7668 (pm20) REVERT: H 61 LYS cc_start: 0.7863 (tptp) cc_final: 0.7602 (tptt) REVERT: H 79 LYS cc_start: 0.8911 (tppt) cc_final: 0.8688 (tppt) REVERT: H 88 LYS cc_start: 0.9458 (mmtm) cc_final: 0.9138 (mmtm) REVERT: H 109 GLU cc_start: 0.9174 (tt0) cc_final: 0.8903 (tt0) REVERT: H 156 LEU cc_start: 0.2166 (OUTLIER) cc_final: 0.1858 (pp) REVERT: H 195 ILE cc_start: 0.8758 (mt) cc_final: 0.8491 (tp) REVERT: I 53 GLN cc_start: 0.9050 (mm-40) cc_final: 0.8738 (mm-40) REVERT: I 56 GLU cc_start: 0.8236 (tp30) cc_final: 0.7949 (tp30) REVERT: I 58 GLN cc_start: 0.8033 (mm-40) cc_final: 0.7810 (mm110) REVERT: I 68 GLU cc_start: 0.8767 (tm-30) cc_final: 0.8364 (tm-30) REVERT: I 84 ASN cc_start: 0.8607 (t0) cc_final: 0.8154 (t0) REVERT: I 123 MET cc_start: 0.7402 (tpt) cc_final: 0.6869 (tpt) REVERT: I 158 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8674 (mm) REVERT: I 197 HIS cc_start: 0.7405 (OUTLIER) cc_final: 0.6560 (t70) REVERT: J 13 LYS cc_start: 0.9069 (mmmt) cc_final: 0.8258 (mmtt) REVERT: J 54 GLU cc_start: 0.8391 (mm-30) cc_final: 0.7922 (mm-30) REVERT: J 64 GLU cc_start: 0.8567 (mm-30) cc_final: 0.7887 (mp0) REVERT: J 85 LYS cc_start: 0.8308 (mptt) cc_final: 0.7836 (mmmt) REVERT: J 96 GLN cc_start: 0.9100 (tp40) cc_final: 0.8753 (tp40) REVERT: J 131 ASN cc_start: 0.7529 (t0) cc_final: 0.6601 (m110) REVERT: K 25 TYR cc_start: 0.8602 (m-80) cc_final: 0.8228 (m-80) REVERT: K 62 MET cc_start: 0.8480 (mmm) cc_final: 0.8208 (tpp) REVERT: L 30 MET cc_start: 0.8207 (tmm) cc_final: 0.7506 (tmm) REVERT: L 69 ARG cc_start: 0.7039 (mtt180) cc_final: 0.6362 (mmm-85) REVERT: L 102 TRP cc_start: 0.9146 (m-10) cc_final: 0.8722 (m-90) REVERT: L 147 ASN cc_start: 0.8606 (t0) cc_final: 0.7816 (t0) REVERT: M 15 ASN cc_start: 0.8470 (m-40) cc_final: 0.8084 (m-40) REVERT: M 26 MET cc_start: 0.8713 (ptp) cc_final: 0.8316 (pmm) REVERT: M 32 LYS cc_start: 0.9270 (mmmm) cc_final: 0.8939 (mmmm) REVERT: M 49 LYS cc_start: 0.8554 (mttt) cc_final: 0.8256 (mttt) REVERT: M 59 GLU cc_start: 0.8242 (tm-30) cc_final: 0.7702 (tm-30) REVERT: M 65 PHE cc_start: 0.8491 (t80) cc_final: 0.8224 (t80) REVERT: N 26 LYS cc_start: 0.8052 (ptpt) cc_final: 0.7599 (mmmt) REVERT: N 45 MET cc_start: 0.8477 (tmm) cc_final: 0.7936 (tpp) REVERT: N 51 LEU cc_start: 0.9201 (tp) cc_final: 0.8931 (tp) REVERT: N 122 ARG cc_start: 0.7614 (OUTLIER) cc_final: 0.6984 (ttt90) REVERT: O 56 HIS cc_start: 0.7441 (t-90) cc_final: 0.7112 (t-90) REVERT: O 88 MET cc_start: 0.8271 (mmm) cc_final: 0.7775 (mmm) REVERT: P 79 LYS cc_start: 0.9160 (mmtm) cc_final: 0.8903 (mmtm) REVERT: P 86 LYS cc_start: 0.7737 (tptm) cc_final: 0.7338 (mmmm) REVERT: P 105 ARG cc_start: 0.8191 (mmp80) cc_final: 0.7867 (mmp80) REVERT: P 112 VAL cc_start: 0.8480 (m) cc_final: 0.7898 (m) REVERT: Q 28 GLN cc_start: 0.8164 (mp10) cc_final: 0.7765 (mt0) REVERT: Q 43 LYS cc_start: 0.8681 (tppt) cc_final: 0.8469 (tppt) REVERT: Q 76 HIS cc_start: 0.6678 (m-70) cc_final: 0.6060 (m90) REVERT: Q 98 ARG cc_start: 0.8257 (mmm-85) cc_final: 0.7388 (mmm-85) REVERT: R 33 LEU cc_start: 0.7974 (mm) cc_final: 0.7644 (mm) REVERT: R 47 LEU cc_start: 0.9444 (mm) cc_final: 0.9239 (mm) REVERT: R 70 ARG cc_start: 0.8760 (ptp90) cc_final: 0.8485 (mtm110) REVERT: R 80 MET cc_start: 0.8779 (mtm) cc_final: 0.8263 (tpp) REVERT: R 100 ARG cc_start: 0.8336 (mmm160) cc_final: 0.7902 (mtp180) REVERT: R 102 LYS cc_start: 0.8938 (tttt) cc_final: 0.8597 (tttm) REVERT: S 61 ASN cc_start: 0.9020 (t0) cc_final: 0.8513 (t0) REVERT: U 5 ARG cc_start: 0.8410 (ptp90) cc_final: 0.8081 (ptp90) REVERT: U 13 LYS cc_start: 0.8541 (mmtp) cc_final: 0.8299 (mmtm) REVERT: U 18 GLN cc_start: 0.9122 (mp10) cc_final: 0.8774 (mm-40) REVERT: U 56 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.8225 (mmm160) REVERT: U 63 GLN cc_start: 0.8148 (mm-40) cc_final: 0.7667 (mm-40) REVERT: V 17 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7563 (mt-10) REVERT: V 35 LYS cc_start: 0.8541 (tttt) cc_final: 0.8106 (ttpt) REVERT: V 39 ARG cc_start: 0.8678 (tpp80) cc_final: 0.7705 (tpp80) REVERT: V 68 LYS cc_start: 0.9305 (tttp) cc_final: 0.8626 (ttmm) REVERT: W 31 TYR cc_start: 0.8035 (m-80) cc_final: 0.7687 (m-80) REVERT: W 37 LYS cc_start: 0.9090 (mtmt) cc_final: 0.8464 (mtpp) REVERT: W 47 ARG cc_start: 0.7124 (mmt-90) cc_final: 0.6689 (mpt180) REVERT: W 53 GLN cc_start: 0.8870 (OUTLIER) cc_final: 0.8166 (tp40) REVERT: W 56 ARG cc_start: 0.8968 (mtm110) cc_final: 0.8123 (ttm-80) REVERT: W 59 LYS cc_start: 0.9332 (mttt) cc_final: 0.8754 (mtmt) REVERT: X 20 LYS cc_start: 0.9226 (ttpp) cc_final: 0.8884 (tppt) REVERT: Y 26 MET cc_start: 0.8289 (ttt) cc_final: 0.7806 (tpp) REVERT: Y 27 MET cc_start: 0.8747 (tmm) cc_final: 0.8427 (tpt) REVERT: Y 60 GLN cc_start: 0.9211 (mm110) cc_final: 0.8983 (mm110) REVERT: 8 92 MET cc_start: 0.3743 (ttt) cc_final: 0.2433 (ppp) REVERT: 8 99 MET cc_start: 0.5914 (tpp) cc_final: 0.5277 (tpp) REVERT: 8 136 ASN cc_start: 0.8795 (m-40) cc_final: 0.7813 (p0) REVERT: 8 261 MET cc_start: 0.7552 (tmm) cc_final: 0.6851 (tpp) REVERT: 8 285 GLU cc_start: 0.8177 (mp0) cc_final: 0.7765 (mp0) REVERT: 8 350 MET cc_start: 0.6775 (ptm) cc_final: 0.6311 (tmm) REVERT: 8 369 MET cc_start: 0.7360 (tpp) cc_final: 0.6077 (mtp) outliers start: 342 outliers final: 300 residues processed: 1852 average time/residue: 1.3853 time to fit residues: 4381.1446 Evaluate side-chains 1984 residues out of total 5216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1663 time to evaluate : 6.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 32 LEU Chi-restraints excluded: chain b residue 33 LEU 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 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 86 ARG Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 167 ASP Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 247 TRP Chi-restraints excluded: chain b residue 250 GLN 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 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 81 GLU Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 174 SER Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 32 VAL Chi-restraints excluded: chain d residue 69 ARG Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 158 PHE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 93 GLU Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 100 ILE Chi-restraints excluded: chain i residue 141 ASP Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 98 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 29 HIS Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 142 ILE Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 40 LYS Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 13 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 48 LEU Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 98 GLN Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 3 VAL 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 96 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 86 PHE Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 26 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 26 MET Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 51 GLU Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 130 ASN Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 178 GLU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 19 ARG Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 93 LYS Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 115 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 27 ILE Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 52 GLU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 67 ILE Chi-restraints excluded: chain P residue 13 LYS Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 ASN Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 23 SER Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 74 LEU Chi-restraints excluded: chain V residue 14 ASP Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain W residue 29 LYS Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 43 GLU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 152 MET Chi-restraints excluded: chain 8 residue 171 VAL Chi-restraints excluded: chain 8 residue 211 PHE Chi-restraints excluded: chain 8 residue 218 VAL Chi-restraints excluded: chain 8 residue 253 LYS Chi-restraints excluded: chain 8 residue 270 ARG Chi-restraints excluded: chain 8 residue 328 ARG Chi-restraints excluded: chain 8 residue 338 VAL Chi-restraints excluded: chain 8 residue 384 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1093 random chunks: chunk 531 optimal weight: 1.9990 chunk 688 optimal weight: 10.0000 chunk 923 optimal weight: 10.0000 chunk 265 optimal weight: 9.9990 chunk 799 optimal weight: 10.0000 chunk 128 optimal weight: 40.0000 chunk 240 optimal weight: 0.8980 chunk 868 optimal weight: 10.0000 chunk 363 optimal weight: 8.9990 chunk 891 optimal weight: 20.0000 chunk 109 optimal weight: 8.9990 overall best weight: 6.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 250 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 73 ASN ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 GLN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 16 ASN z 8 GLN C 45 HIS ** G 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.113316 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.087344 restraints weight = 454764.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.089587 restraints weight = 139647.227| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.090874 restraints weight = 71942.790| |-----------------------------------------------------------------------------| r_work (final): 0.3426 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3424 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3424 r_free = 0.3424 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3424 r_free = 0.3424 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3424 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.4857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 166134 Z= 0.317 Angle : 0.721 16.009 248151 Z= 0.366 Chirality : 0.039 0.346 31687 Planarity : 0.005 0.076 13592 Dihedral : 23.608 177.008 82178 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 24.13 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.49 % Favored : 88.33 % Rotamer: Outliers : 6.63 % Allowed : 29.80 % Favored : 63.57 % 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: -2.51 (0.10), residues: 6281 helix: -0.56 (0.11), residues: 1972 sheet: -1.92 (0.16), residues: 1000 loop : -2.32 (0.10), residues: 3309 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP P 43 HIS 0.026 0.001 HIS 8 119 PHE 0.052 0.002 PHE D 18 TYR 0.036 0.002 TYR K 4 ARG 0.021 0.001 ARG j 34 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59429.47 seconds wall clock time: 1029 minutes 58.74 seconds (61798.74 seconds total)