Starting phenix.real_space_refine on Fri Mar 1 06:17:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd9_21628/03_2024/6wd9_21628_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd9_21628/03_2024/6wd9_21628.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/6wd9_21628/03_2024/6wd9_21628.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd9_21628/03_2024/6wd9_21628.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd9_21628/03_2024/6wd9_21628_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd9_21628/03_2024/6wd9_21628_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= 0.118 sd= 0.851 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 166 5.16 5 C 77194 2.51 5 N 28424 2.21 5 O 42338 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b ASP 65": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ASP 39": "OD1" <-> "OD2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ASP 108": "OD1" <-> "OD2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ASP 91": "OD1" <-> "OD2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d ASP 145": "OD1" <-> "OD2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d GLU 198": "OE1" <-> "OE2" Residue "e ASP 9": "OD1" <-> "OD2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e GLU 97": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ASP 152": "OD1" <-> "OD2" Residue "e GLU 164": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 146": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f GLU 154": "OE1" <-> "OE2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g ASP 7": "OD1" <-> "OD2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g GLU 76": "OE1" <-> "OE2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g GLU 109": "OE1" <-> "OE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 98": "OE1" <-> "OE2" Residue "h PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j GLU 129": "OE1" <-> "OE2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k GLU 106": "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 GLU 51": "OE1" <-> "OE2" Residue "l TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m GLU 115": "OE1" <-> "OE2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ASP 117": "OD1" <-> "OD2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "o GLU 112": "OE1" <-> "OE2" Residue "p GLU 10": "OE1" <-> "OE2" Residue "p ASP 15": "OD1" <-> "OD2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p GLU 26": "OE1" <-> "OE2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 55": "OD1" <-> "OD2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 67": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t GLU 89": "OE1" <-> "OE2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 7": "OD1" <-> "OD2" Residue "u ASP 8": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ASP 88": "OD1" <-> "OD2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 69": "OE1" <-> "OE2" Residue "w GLU 66": "OE1" <-> "OE2" Residue "x ASP 59": "OD1" <-> "OD2" Residue "x GLU 69": "OE1" <-> "OE2" Residue "y GLU 24": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B GLU 35": "OE1" <-> "OE2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ASP 45": "OD1" <-> "OD2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 34": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G ASP 7": "OD1" <-> "OD2" Residue "G PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "H GLU 104": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I ASP 98": "OD1" <-> "OD2" Residue "I ASP 140": "OD1" <-> "OD2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "I GLU 178": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "J GLU 9": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 5": "OE1" <-> "OE2" Residue "K TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L ASP 32": "OD1" <-> "OD2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 128": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 78": "OE1" <-> "OE2" Residue "O GLU 81": "OE1" <-> "OE2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "P TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "S GLU 9": "OE1" <-> "OE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S ASP 53": "OD1" <-> "OD2" Residue "T PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 45": "OE1" <-> "OE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 63": "OD1" <-> "OD2" Residue "X GLU 64": "OE1" <-> "OE2" Residue "Z PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ASP 43": "OD1" <-> "OD2" Residue "a ASP 51": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ASP 179": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "8 GLU 145": "OE1" <-> "OE2" Residue "8 ASP 162": "OD1" <-> "OD2" Residue "8 GLU 186": "OE1" <-> "OE2" Residue "8 GLU 216": "OE1" <-> "OE2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 268": "OE1" <-> "OE2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 ASP 315": "OD1" <-> "OD2" Residue "8 ASP 337": "OD1" <-> "OD2" 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: 152927 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': 91, 'rna2p_pyr': 49, 'rna3p_pur': 783, 'rna3p_pyr': 616} Link IDs: {'rna2p': 140, 'rna3p': 1398} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 211, 'rna2p_pyr': 94, 'rna3p_pur': 1463, 'rna3p_pyr': 1135} 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': 6, 'rna2p_pyr': 3, 'rna3p_pur': 33, 'rna3p_pyr': 35} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 4, 'rna3p_pur': 31, 'rna3p_pyr': 33} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 2677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 346, 2677 Classifications: {'peptide': 346} Link IDs: {'PTRANS': 19, 'TRANS': 326} Chain breaks: 2 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: 56.71, per 1000 atoms: 0.37 Number of scatterers: 152927 At special positions: 0 Unit cell: (278.597, 267.933, 239.94, 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 166 16.00 P 4805 15.00 O 42338 8.00 N 28424 7.00 C 77194 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: 60.85 Conformation dependent library (CDL) restraints added in 7.3 seconds 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11696 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 189 helices and 80 sheets defined 37.7% alpha, 18.7% beta 1324 base pairs and 2832 stacking pairs defined. Time for finding SS restraints: 73.76 Creating SS restraints... Processing helix chain 'b' and resid 9 through 15 removed outlier: 3.551A pdb=" N ARG b 13 " --> pdb=" O SER b 9 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 9 through 15' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.549A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 3.917A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.633A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.704A 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: 6.369A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'c' and resid 56 through 61 removed outlier: 5.898A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.532A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.595A pdb=" N ALA d 34 " --> pdb=" O GLN d 30 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.814A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.572A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA d 142 " --> pdb=" O LEU d 138 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.571A pdb=" N PHE d 158 " --> pdb=" O ASP d 154 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 3.687A pdb=" N PHE d 183 " --> pdb=" O SER d 179 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.880A pdb=" N LYS d 194 " --> pdb=" O ALA d 190 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN d 195 " --> pdb=" O ASP d 191 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.621A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 4.481A pdb=" N ASP e 45 " --> pdb=" O GLU e 41 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 41 through 46' Processing helix chain 'e' and resid 47 through 60 Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.201A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 141 through 146 removed outlier: 6.587A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N ASP e 146 " --> pdb=" O TYR e 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 141 through 146' Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.010A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.346A 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: 3.785A pdb=" N ALA f 69 " --> pdb=" O GLY f 65 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE f 76 " --> pdb=" O ASN f 72 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.559A pdb=" N GLN f 142 " --> pdb=" O GLN f 138 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU f 147 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG f 148 " --> pdb=" O ALA f 144 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 28 removed outlier: 3.589A pdb=" N ASN g 28 " --> pdb=" O GLY g 24 " (cutoff:3.500A) Processing helix chain 'g' and resid 29 through 34 removed outlier: 3.609A pdb=" N GLN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY g 34 " --> pdb=" O LEU g 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 29 through 34' Processing helix chain 'g' and resid 40 through 50 Processing helix chain 'g' and resid 53 through 73 removed outlier: 5.474A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.345A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA g 100 " --> pdb=" O THR g 96 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP g 101 " --> pdb=" O ARG g 97 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.868A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.512A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.726A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.610A pdb=" N CYS h 71 " --> pdb=" O THR h 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 62 through 71' Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.322A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 78 removed outlier: 3.671A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 72 through 78' Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.429A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 19 through 24 removed outlier: 3.863A pdb=" N VAL i 23 " --> pdb=" O PRO i 19 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 31 removed outlier: 4.615A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.546A pdb=" N LYS i 39 " --> pdb=" O MET i 35 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP i 46 " --> pdb=" O ASN i 42 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.870A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS i 81 " --> pdb=" O VAL i 77 " (cutoff:3.500A) Processing helix chain 'i' and resid 103 through 114 removed outlier: 3.703A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS i 112 " --> pdb=" O ILE i 108 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.582A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY i 136 " --> pdb=" O ALA i 132 " (cutoff:3.500A) 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: 4.556A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.558A pdb=" N PHE j 119 " --> pdb=" O GLY j 115 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.072A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.713A pdb=" N ARG l 60 " --> pdb=" O PRO l 56 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix No H-bonds generated for 'chain 'l' and resid 56 through 62' Processing helix chain 'l' and resid 68 through 74 removed outlier: 4.061A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) Processing helix chain 'l' and resid 78 through 83 removed outlier: 3.803A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.768A 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: 6.207A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.677A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.579A pdb=" N GLU m 47 " --> pdb=" O ALA m 43 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA m 49 " --> pdb=" O GLN m 45 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.709A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA m 116 " --> pdb=" O LEU m 112 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.545A pdb=" N PHE n 21 " --> pdb=" O ARG n 17 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY n 26 " --> pdb=" O ARG n 22 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER n 27 " --> pdb=" O ASN n 23 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 58 removed outlier: 3.671A pdb=" N GLU n 43 " --> pdb=" O PRO n 39 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.564A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.655A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG n 64 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG n 71 " --> pdb=" O PHE n 67 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 4.547A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 89 removed outlier: 3.798A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N SER n 89 " --> pdb=" O PRO n 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 22 removed outlier: 3.652A pdb=" N ARG o 7 " --> pdb=" O LYS o 3 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE o 8 " --> pdb=" O LYS o 4 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS o 17 " --> pdb=" O ARG o 13 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 60 removed outlier: 4.033A pdb=" N GLU o 60 " --> pdb=" O LYS o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.630A pdb=" N VAL o 74 " --> pdb=" O ALA o 70 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS o 76 " --> pdb=" O ALA o 72 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU o 80 " --> pdb=" O LYS o 76 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU o 84 " --> pdb=" O GLU o 80 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LYS o 85 " --> pdb=" O ARG o 81 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.541A pdb=" N GLY o 114 " --> pdb=" O ALA o 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.564A pdb=" N GLN p 9 " --> pdb=" O LYS p 5 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) Processing helix chain 'p' and resid 96 through 103 removed outlier: 4.576A pdb=" N ARG p 100 " --> pdb=" O LEU p 96 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.808A 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: 4.513A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 24 through 30 removed outlier: 4.516A pdb=" N SER q 28 " --> pdb=" O TYR q 24 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 72 removed outlier: 3.508A pdb=" N ARG q 49 " --> pdb=" O ALA q 45 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA q 62 " --> pdb=" O GLN q 58 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.544A pdb=" N VAL q 99 " --> pdb=" O ALA q 95 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE q 100 " --> pdb=" O ASP q 96 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.929A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.551A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE s 35 " --> pdb=" O GLN s 31 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 60 removed outlier: 3.564A pdb=" N VAL s 45 " --> pdb=" O LYS s 41 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN s 57 " --> pdb=" O SER s 53 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA s 58 " --> pdb=" O ALA s 54 " (cutoff:3.500A) Processing helix chain 't' and resid 1 through 11 removed outlier: 4.166A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 removed outlier: 3.580A pdb=" N ALA t 23 " --> pdb=" O LYS t 19 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.529A pdb=" N VAL t 47 " --> pdb=" O ILE t 43 " (cutoff:3.500A) Processing helix chain 'u' and resid 35 through 40 removed outlier: 4.581A pdb=" N ASN u 39 " --> pdb=" O VAL u 35 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N LEU u 40 " --> pdb=" O GLU u 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 35 through 40' Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.629A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.007A 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 14 through 24 removed outlier: 3.668A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 54 removed outlier: 4.593A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N ALA v 54 " --> pdb=" O MET v 50 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.614A pdb=" N ILE x 58 " --> pdb=" O GLY x 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 8 removed outlier: 3.835A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N GLU y 8 " --> pdb=" O LYS y 4 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.503A pdb=" N LEU y 21 " --> pdb=" O GLU y 17 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 62 removed outlier: 4.423A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA y 51 " --> pdb=" O ARG y 47 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU y 56 " --> pdb=" O ARG y 52 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.707A pdb=" N ALA z 21 " --> pdb=" O PRO z 17 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.614A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 20 removed outlier: 3.892A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ASP B 19 " --> pdb=" O ARG B 15 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA B 20 " --> pdb=" O ARG B 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 24 removed outlier: 3.760A pdb=" N ALA D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 38 removed outlier: 3.503A pdb=" N ARG D 35 " --> pdb=" O LEU D 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.980A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.892A 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: 4.906A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.716A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU G 9 " --> pdb=" O MET G 5 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS G 10 " --> pdb=" O ARG G 6 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.746A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.501A pdb=" N ALA G 52 " --> pdb=" O MET G 48 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE G 59 " --> pdb=" O GLU G 55 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LYS G 63 " --> pdb=" O ILE G 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 87 removed outlier: 4.644A pdb=" N GLU G 77 " --> pdb=" O ARG G 73 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA G 82 " --> pdb=" O ALA G 78 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU G 84 " --> pdb=" O LYS G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 5.185A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS G 111 " --> pdb=" O ARG G 107 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR G 118 " --> pdb=" O LYS G 114 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER G 120 " --> pdb=" O LEU G 116 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.623A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.454A 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: 3.559A pdb=" N ARG G 136 " --> pdb=" O GLU G 132 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU G 143 " --> pdb=" O GLU G 139 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN G 145 " --> pdb=" O GLU G 141 " (cutoff:3.500A) removed outlier: 3.814A 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: 3.843A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.560A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 12 removed outlier: 3.653A pdb=" N ILE H 9 " --> pdb=" O HIS H 5 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 5 through 12' Processing helix chain 'H' and resid 27 through 46 Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.939A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.587A pdb=" N LYS H 88 " --> pdb=" O GLU H 84 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.546A pdb=" N SER H 118 " --> pdb=" O LEU H 114 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.564A pdb=" N ALA H 136 " --> pdb=" O ALA H 132 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ALA H 140 " --> pdb=" O ALA H 136 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N MET H 141 " --> pdb=" O VAL H 137 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG H 142 " --> pdb=" O GLN H 138 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 7 through 15 removed outlier: 5.888A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 63 removed outlier: 3.790A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.629A pdb=" N ALA I 78 " --> pdb=" O TYR I 74 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.910A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.509A pdb=" N GLN I 115 " --> pdb=" O ALA I 111 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 5.935A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 5.298A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.654A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.829A pdb=" N ILE J 59 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN J 60 " --> pdb=" O PRO J 56 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.577A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 147 removed outlier: 3.762A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.706A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 18 removed outlier: 3.823A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.788A pdb=" N ALA K 27 " --> pdb=" O GLU K 23 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.696A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ASN K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.537A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 57 through 69 removed outlier: 3.540A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.676A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU L 105 " --> pdb=" O ARG L 101 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.533A pdb=" N ALA L 120 " --> pdb=" O ALA L 116 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.684A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.544A pdb=" N ILE M 13 " --> pdb=" O MET M 9 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN M 20 " --> pdb=" O GLY M 16 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.701A pdb=" N VAL M 38 " --> pdb=" O ALA M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.691A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 removed outlier: 4.170A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 46 through 53 Proline residue: N 50 - end of helix removed outlier: 4.184A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 46 through 53' Processing helix chain 'N' and resid 70 through 86 Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.301A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 32 removed outlier: 3.784A pdb=" N ILE O 18 " --> pdb=" O ASP O 14 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.570A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 6.128A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 75 removed outlier: 3.586A pdb=" N ALA P 66 " --> pdb=" O ALA P 62 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 7.539A pdb=" N GLU P 75 " --> pdb=" O ASP P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.396A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 21 through 26 removed outlier: 7.543A pdb=" N ALA Q 25 " --> pdb=" O PRO Q 21 " (cutoff:3.500A) removed outlier: 3.851A 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: 4.595A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 21 removed outlier: 3.566A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.047A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.702A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.578A pdb=" N ARG R 78 " --> pdb=" O MET R 74 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.611A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 19 removed outlier: 3.667A 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: 4.859A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 55 through 60 removed outlier: 3.890A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 5.994A 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: 3.803A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.600A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 43 removed outlier: 3.956A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.749A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N SER T 60 " --> pdb=" O LEU T 56 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG T 62 " --> pdb=" O MET T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.599A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY U 62 " --> pdb=" O ALA U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.532A pdb=" N VAL U 78 " --> pdb=" O LEU U 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.520A pdb=" N LYS W 29 " --> pdb=" O ILE W 25 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.584A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.570A pdb=" N SER X 24 " --> pdb=" O LYS X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.383A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.067A 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: 4.861A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS Y 18 " --> pdb=" O GLU Y 14 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG Y 23 " --> pdb=" O HIS Y 19 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.558A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.117A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LYS Y 84 " --> pdb=" O ALA Y 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.302A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N CYS Z 22 " --> pdb=" O PHE Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 26 through 34 removed outlier: 4.819A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N ARG Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 Processing helix chain 'a' and resid 6 through 16 removed outlier: 3.689A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 34 removed outlier: 4.108A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.663A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL a 194 " --> pdb=" O GLU a 190 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ALA a 195 " --> pdb=" O ALA a 191 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 38 removed outlier: 3.775A pdb=" N ALA 8 30 " --> pdb=" O THR 8 26 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR 8 33 " --> pdb=" O THR 8 29 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 removed outlier: 3.666A pdb=" N ILE 8 120 " --> pdb=" O THR 8 116 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLY 8 123 " --> pdb=" O HIS 8 119 " (cutoff:3.500A) Processing helix chain '8' and resid 137 through 142 removed outlier: 3.898A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.372A 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 Processing helix chain '8' and resid 174 through 181 removed outlier: 4.041A pdb=" N GLU 8 180 " --> pdb=" O LEU 8 176 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLY 8 181 " --> pdb=" O LYS 8 177 " (cutoff:3.500A) Processing helix chain '8' and resid 182 through 200 removed outlier: 4.174A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ILE 8 200 " --> pdb=" O LEU 8 196 " (cutoff:3.500A) Processing helix chain '8' and resid 283 through 288 removed outlier: 3.587A pdb=" N ILE 8 287 " --> pdb=" O LYS 8 283 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N GLU 8 288 " --> pdb=" O ARG 8 284 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 283 through 288' Processing sheet with id= 1, first strand: chain 'b' and resid 1 through 4 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: 3.568A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ILE b 90 " --> pdb=" O GLU b 81 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 137 through 141 removed outlier: 4.155A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N ALA b 169 " --> pdb=" O ALA b 185 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'b' and resid 89 through 95 removed outlier: 5.256A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLU b 99 " --> pdb=" O TYR b 95 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 11 through 16 removed outlier: 4.069A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N VAL c 26 " --> pdb=" O VAL c 9 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 36 through 39 removed outlier: 6.504A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 3.949A 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 Processing sheet with id= 10, first strand: chain 'c' and resid 46 through 51 removed outlier: 6.635A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE c 48 " --> pdb=" O PHE c 82 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'd' and resid 1 through 5 removed outlier: 6.451A pdb=" N MET d 1 " --> pdb=" O THR d 13 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N THR d 13 " --> pdb=" O MET d 1 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N LEU d 3 " --> pdb=" O ALA d 11 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA d 11 " --> pdb=" O LEU d 3 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU d 5 " --> pdb=" O GLN d 9 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.517A pdb=" N VAL d 146 " --> pdb=" O LYS d 166 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'e' and resid 64 through 68 removed outlier: 4.039A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 15, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 16, first strand: chain 'f' and resid 81 through 88 removed outlier: 5.560A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.718A pdb=" N VAL f 112 " --> pdb=" O LEU f 104 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'g' and resid 2 through 6 removed outlier: 6.475A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.257A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'h' and resid 22 through 28 removed outlier: 3.765A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'i' and resid 56 through 61 removed outlier: 3.668A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'i' and resid 97 through 101 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'j' and resid 52 through 57 removed outlier: 3.654A pdb=" N GLN j 138 " --> pdb=" O TRP j 15 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'j' and resid 74 through 77 Processing sheet with id= 25, first strand: chain 'k' and resid 17 through 21 removed outlier: 7.315A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N GLY k 81 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N LYS k 66 " --> pdb=" O GLY k 81 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG k 64 " --> pdb=" O ALA k 83 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'k' and resid 68 through 71 removed outlier: 3.863A pdb=" N SER k 75 " --> pdb=" O ARG k 71 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'm' and resid 37 through 41 removed outlier: 7.524A pdb=" N GLY m 37 " --> pdb=" O PRO m 98 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.259A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE m 31 " --> pdb=" O MET m 105 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.472A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'n' and resid 33 through 37 removed outlier: 4.604A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N TYR n 94 " --> pdb=" O VAL n 116 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.729A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'p' and resid 37 through 44 Processing sheet with id= 33, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.498A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'r' and resid 2 through 6 removed outlier: 3.700A pdb=" N PHE r 5 " --> pdb=" O HIS r 12 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.493A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'r' and resid 57 through 60 removed outlier: 3.819A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'r' and resid 65 through 72 removed outlier: 5.586A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 's' and resid 2 through 8 removed outlier: 4.068A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 's' and resid 73 through 79 removed outlier: 5.342A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 't' and resid 12 through 15 removed outlier: 5.276A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ASN t 28 " --> pdb=" O LEU t 87 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'u' and resid 41 through 44 Processing sheet with id= 42, first strand: chain 'u' and resid 82 through 85 removed outlier: 3.511A pdb=" N VAL u 92 " --> pdb=" O ARG u 85 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'v' and resid 2 through 5 removed outlier: 4.269A pdb=" N ILE v 4 " --> pdb=" O THR v 62 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'v' and resid 37 through 42 removed outlier: 4.104A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.369A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'w' and resid 61 through 67 removed outlier: 3.719A pdb=" N GLU w 66 " --> pdb=" O PHE w 75 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'x' and resid 11 through 18 removed outlier: 4.004A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 49, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.632A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 8.014A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'C' and resid 19 through 23 removed outlier: 3.502A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS C 9 " --> pdb=" O ALA C 51 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ILE C 47 " --> pdb=" O SER C 13 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.129A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N HIS E 23 " --> pdb=" O ALA E 47 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'F' and resid 13 through 19 removed outlier: 8.262A pdb=" N ASN F 13 " --> pdb=" O SER F 28 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'G' and resid 66 through 70 removed outlier: 3.646A pdb=" N PHE G 183 " --> pdb=" O LEU G 160 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA G 184 " --> pdb=" O PHE G 197 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'H' and resid 53 through 58 removed outlier: 3.725A pdb=" N VAL H 65 " --> pdb=" O GLN H 99 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'H' and resid 146 through 154 removed outlier: 3.572A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 140 through 143 Processing sheet with id= 57, first strand: chain 'J' and resid 11 through 15 removed outlier: 4.241A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.492A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU J 123 " --> pdb=" O GLN J 96 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'J' and resid 31 through 35 removed outlier: 4.469A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'K' and resid 38 through 42 removed outlier: 5.082A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'K' and resid 43 through 47 removed outlier: 6.255A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'M' and resid 22 through 27 removed outlier: 5.868A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.712A pdb=" N ILE M 100 " --> pdb=" O VAL M 128 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.513A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'O' and resid 42 through 52 removed outlier: 4.837A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU O 10 " --> pdb=" O ARG O 72 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'P' and resid 28 through 34 removed outlier: 3.991A pdb=" N ASN P 28 " --> pdb=" O SER P 25 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE P 30 " --> pdb=" O HIS P 23 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ASN P 108 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N GLY P 87 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 28 through 32 removed outlier: 5.198A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 34 through 38 removed outlier: 5.018A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'U' and resid 4 through 11 removed outlier: 3.788A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'V' and resid 6 through 10 removed outlier: 7.032A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'V' and resid 18 through 27 No H-bonds generated for sheet with id= 71 Processing sheet with id= 72, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.831A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'a' and resid 60 through 64 Processing sheet with id= 74, first strand: chain 'a' and resid 169 through 176 removed outlier: 5.745A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N VAL a 42 " --> pdb=" O ILE a 175 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain '8' and resid 65 through 71 removed outlier: 4.039A pdb=" N SER 8 66 " --> pdb=" O ASP 8 81 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N TYR 8 130 " --> pdb=" O ASP 8 100 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE 8 134 " --> pdb=" O LEU 8 104 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '8' and resid 211 through 216 removed outlier: 6.977A pdb=" N PHE 8 211 " --> pdb=" O ALA 8 294 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ALA 8 294 " --> pdb=" O PHE 8 211 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N LEU 8 213 " --> pdb=" O VAL 8 292 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL 8 292 " --> pdb=" O LEU 8 213 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N ILE 8 215 " --> pdb=" O GLY 8 290 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLU 8 241 " --> pdb=" O CYS 8 256 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '8' and resid 217 through 220 removed outlier: 3.934A pdb=" N ASP 8 217 " --> pdb=" O THR 8 229 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N THR 8 226 " --> pdb=" O LEU 8 279 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain '8' and resid 329 through 333 removed outlier: 3.798A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N GLU 8 306 " --> pdb=" O ALA 8 390 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ASP 8 355 " --> pdb=" O ILE 8 311 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N SER 8 313 " --> pdb=" O PRO 8 353 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain '8' and resid 340 through 344 No H-bonds generated for sheet with id= 79 Processing sheet with id= 80, first strand: chain '8' and resid 305 through 309 removed outlier: 3.589A pdb=" N PHE 8 305 " --> pdb=" O VAL 8 361 " (cutoff:3.500A) 1783 hydrogen bonds defined for protein. 5250 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3254 hydrogen bonds 5378 hydrogen bond angles 0 basepair planarities 1324 basepair parallelities 2832 stacking parallelities Total time for adding SS restraints: 223.14 Time building geometry restraints manager: 66.18 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: 34177 1.34 - 1.46: 66747 1.46 - 1.59: 55140 1.59 - 1.71: 9612 1.71 - 1.83: 299 Bond restraints: 165975 Sorted by residual: bond pdb=" O2A GDP 8 501 " pdb=" PA GDP 8 501 " ideal model delta sigma weight residual 1.510 1.613 -0.103 2.00e-02 2.50e+03 2.65e+01 bond pdb=" O1B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.613 -0.103 2.00e-02 2.50e+03 2.64e+01 bond pdb=" O3B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.609 -0.099 2.00e-02 2.50e+03 2.46e+01 bond pdb=" C5 GDP 8 501 " pdb=" C4 GDP 8 501 " ideal model delta sigma weight residual 1.490 1.424 0.066 2.00e-02 2.50e+03 1.07e+01 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.539 1.554 -0.015 5.40e-03 3.43e+04 7.98e+00 ... (remaining 165970 not shown) Histogram of bond angle deviations from ideal: 99.45 - 106.48: 29456 106.48 - 113.51: 98379 113.51 - 120.54: 62749 120.54 - 127.57: 48749 127.57 - 134.60: 8605 Bond angle restraints: 247938 Sorted by residual: angle pdb=" N VAL B 53 " pdb=" CA VAL B 53 " pdb=" C VAL B 53 " ideal model delta sigma weight residual 110.72 119.67 -8.95 1.01e+00 9.80e-01 7.85e+01 angle pdb=" N LEU h 117 " pdb=" CA LEU h 117 " pdb=" C LEU h 117 " ideal model delta sigma weight residual 109.24 123.20 -13.96 1.67e+00 3.59e-01 6.99e+01 angle pdb=" C HIS H 5 " pdb=" N PRO H 6 " pdb=" CA PRO H 6 " ideal model delta sigma weight residual 119.24 127.51 -8.27 1.04e+00 9.25e-01 6.32e+01 angle pdb=" N ARG K 24 " pdb=" CA ARG K 24 " pdb=" C ARG K 24 " ideal model delta sigma weight residual 113.12 103.29 9.83 1.25e+00 6.40e-01 6.18e+01 angle pdb=" N THR S 49 " pdb=" CA THR S 49 " pdb=" C THR S 49 " ideal model delta sigma weight residual 111.82 103.10 8.72 1.16e+00 7.43e-01 5.66e+01 ... (remaining 247933 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.75: 95035 35.75 - 71.49: 9916 71.49 - 107.24: 1322 107.24 - 142.98: 12 142.98 - 178.73: 18 Dihedral angle restraints: 106303 sinusoidal: 88170 harmonic: 18133 Sorted by residual: dihedral pdb=" C5' U 11130 " pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" O3' U 11130 " ideal model delta sinusoidal sigma weight residual 147.00 78.54 68.46 1 8.00e+00 1.56e-02 9.49e+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 32.69 -67.69 1 8.00e+00 1.56e-02 9.30e+01 dihedral pdb=" O4' U 5 55 " pdb=" C1' U 5 55 " pdb=" N1 U 5 55 " pdb=" C2 U 5 55 " ideal model delta sinusoidal sigma weight residual 200.00 40.27 159.73 1 1.50e+01 4.44e-03 8.27e+01 ... (remaining 106300 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.096: 24935 0.096 - 0.192: 6260 0.192 - 0.288: 424 0.288 - 0.385: 39 0.385 - 0.481: 7 Chirality restraints: 31665 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 5.78e+00 chirality pdb=" C3' U 11130 " pdb=" C4' U 11130 " pdb=" O3' U 11130 " pdb=" C2' U 11130 " both_signs ideal model delta sigma weight residual False -2.74 -2.31 -0.43 2.00e-01 2.50e+01 4.67e+00 chirality pdb=" CA LYS Q 43 " pdb=" N LYS Q 43 " pdb=" C LYS Q 43 " pdb=" CB LYS Q 43 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.44e+00 ... (remaining 31662 not shown) Planarity restraints: 13564 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 1 827 " -0.074 2.00e-02 2.50e+03 4.13e-02 3.84e+01 pdb=" N1 U 1 827 " 0.003 2.00e-02 2.50e+03 pdb=" C2 U 1 827 " 0.015 2.00e-02 2.50e+03 pdb=" O2 U 1 827 " 0.025 2.00e-02 2.50e+03 pdb=" N3 U 1 827 " 0.018 2.00e-02 2.50e+03 pdb=" C4 U 1 827 " 0.015 2.00e-02 2.50e+03 pdb=" O4 U 1 827 " -0.076 2.00e-02 2.50e+03 pdb=" C5 U 1 827 " 0.039 2.00e-02 2.50e+03 pdb=" C6 U 1 827 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.076 2.00e-02 2.50e+03 4.04e-02 3.67e+01 pdb=" N1 U 12629 " -0.004 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.015 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.030 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.011 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.009 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.068 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.038 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.038 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C 11064 " -0.080 2.00e-02 2.50e+03 4.02e-02 3.64e+01 pdb=" N1 C 11064 " 0.006 2.00e-02 2.50e+03 pdb=" C2 C 11064 " 0.013 2.00e-02 2.50e+03 pdb=" O2 C 11064 " 0.038 2.00e-02 2.50e+03 pdb=" N3 C 11064 " 0.000 2.00e-02 2.50e+03 pdb=" C4 C 11064 " -0.003 2.00e-02 2.50e+03 pdb=" N4 C 11064 " -0.057 2.00e-02 2.50e+03 pdb=" C5 C 11064 " 0.038 2.00e-02 2.50e+03 pdb=" C6 C 11064 " 0.044 2.00e-02 2.50e+03 ... (remaining 13561 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 16460 2.75 - 3.47: 201072 3.47 - 4.18: 484190 4.18 - 4.90: 662014 Nonbonded interactions: 1363737 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.313 3.270 nonbonded pdb=" O LYS l 29 " pdb=" OG1 THR l 30 " model vdw 2.213 2.440 nonbonded pdb=" O VAL f 143 " pdb=" OD1 ASP f 146 " model vdw 2.240 3.040 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.252 3.040 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.263 2.440 ... (remaining 1363732 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: 1.290 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: 0.090 Extract box with map and model: 10.920 Check model and map are aligned: 1.590 Set scattering table: 1.000 Process input model: 518.260 Find NCS groups from input model: 3.200 Set up NCS constraints: 0.500 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 539.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 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 0.103 165975 Z= 0.348 Angle : 0.940 14.247 247938 Z= 0.626 Chirality : 0.079 0.481 31665 Planarity : 0.006 0.069 13564 Dihedral : 22.075 178.730 94607 Min Nonbonded Distance : 1.313 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 1.74 % Allowed : 10.70 % Favored : 87.55 % Rotamer: Outliers : 0.54 % Allowed : 6.38 % Favored : 93.08 % 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: -4.88 (0.08), residues: 6259 helix: -3.87 (0.07), residues: 1852 sheet: -2.45 (0.15), residues: 1017 loop : -3.17 (0.09), residues: 3390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.006 TRP x 38 HIS 0.002 0.000 HIS b 242 PHE 0.033 0.005 PHE 8 333 TYR 0.051 0.006 TYR b 82 ARG 0.008 0.001 ARG R 91 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2282 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 2254 time to evaluate : 6.393 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: b 146 LYS cc_start: 0.8860 (mmtt) cc_final: 0.8587 (mmmt) REVERT: b 184 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7803 (mt-10) REVERT: b 196 ASN cc_start: 0.8523 (t0) cc_final: 0.8202 (t0) REVERT: b 212 TRP cc_start: 0.8374 (p90) cc_final: 0.8098 (p90) REVERT: c 81 GLU cc_start: 0.8334 (tt0) cc_final: 0.8132 (tt0) REVERT: c 89 GLU cc_start: 0.8189 (tp30) cc_final: 0.7405 (pp20) REVERT: c 164 GLN cc_start: 0.8100 (tp-100) cc_final: 0.7834 (tp-100) REVERT: c 165 MET cc_start: 0.9021 (ttp) cc_final: 0.8699 (ttp) REVERT: c 184 ARG cc_start: 0.8592 (mtt180) cc_final: 0.8160 (ttp-110) REVERT: d 9 GLN cc_start: 0.8949 (mt0) cc_final: 0.8604 (mp10) REVERT: d 60 TRP cc_start: 0.8365 (p90) cc_final: 0.7657 (p90) REVERT: d 63 LYS cc_start: 0.7907 (tttt) cc_final: 0.7635 (mtpt) REVERT: d 133 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8992 (tt) REVERT: d 158 PHE cc_start: 0.9173 (t80) cc_final: 0.8853 (t80) REVERT: e 17 THR cc_start: 0.9041 (p) cc_final: 0.8351 (p) REVERT: e 35 LEU cc_start: 0.9023 (mp) cc_final: 0.8313 (pp) REVERT: e 37 MET cc_start: 0.8740 (ttm) cc_final: 0.8473 (ttm) REVERT: e 46 LYS cc_start: 0.9216 (mmmt) cc_final: 0.8948 (mmmt) REVERT: e 56 LEU cc_start: 0.7239 (mt) cc_final: 0.6964 (mt) REVERT: e 65 LEU cc_start: 0.8057 (tp) cc_final: 0.7804 (tp) REVERT: e 119 LYS cc_start: 0.9001 (mttp) cc_final: 0.8516 (mmtm) REVERT: e 144 LYS cc_start: 0.8293 (mptt) cc_final: 0.7885 (mtmt) REVERT: e 164 GLU cc_start: 0.8448 (mm-30) cc_final: 0.8112 (mm-30) REVERT: e 174 PHE cc_start: 0.7968 (m-80) cc_final: 0.6771 (m-10) REVERT: f 36 LEU cc_start: 0.7916 (mt) cc_final: 0.7704 (mt) REVERT: f 70 LEU cc_start: 0.9311 (mt) cc_final: 0.8871 (tp) REVERT: f 94 ARG cc_start: 0.9322 (mpt180) cc_final: 0.9011 (mmt90) REVERT: f 114 HIS cc_start: 0.8686 (t70) cc_final: 0.8457 (t70) REVERT: f 116 LEU cc_start: 0.9048 (mt) cc_final: 0.8823 (mt) REVERT: f 132 LEU cc_start: 0.7604 (pp) cc_final: 0.7331 (pp) REVERT: f 136 ASP cc_start: 0.8715 (t70) cc_final: 0.8422 (t0) REVERT: f 140 ILE cc_start: 0.7453 (pt) cc_final: 0.7208 (tt) REVERT: f 157 LYS cc_start: 0.8604 (mmtm) cc_final: 0.8283 (ptpp) REVERT: f 162 ARG cc_start: 0.8906 (ptp-170) cc_final: 0.8421 (mtm180) REVERT: f 163 TYR cc_start: 0.8376 (m-80) cc_final: 0.7659 (m-80) REVERT: g 46 PHE cc_start: 0.9412 (m-10) cc_final: 0.9150 (m-80) REVERT: h 6 GLN cc_start: 0.9193 (tp40) cc_final: 0.8939 (tp40) REVERT: h 77 VAL cc_start: 0.9143 (m) cc_final: 0.8888 (p) REVERT: h 86 MET cc_start: 0.8336 (ptm) cc_final: 0.7170 (ppp) REVERT: j 4 PHE cc_start: 0.8347 (t80) cc_final: 0.8102 (t80) REVERT: j 10 THR cc_start: 0.9094 (p) cc_final: 0.8777 (p) REVERT: j 31 GLU cc_start: 0.8932 (tp30) cc_final: 0.8688 (tp30) REVERT: j 60 ASP cc_start: 0.8477 (p0) cc_final: 0.8182 (p0) REVERT: j 89 PHE cc_start: 0.8710 (t80) cc_final: 0.8388 (t80) REVERT: j 90 GLU cc_start: 0.7664 (pm20) cc_final: 0.7093 (pm20) REVERT: j 129 GLU cc_start: 0.8385 (tp30) cc_final: 0.8182 (pm20) REVERT: j 130 HIS cc_start: 0.8396 (p90) cc_final: 0.8194 (p90) REVERT: k 47 ILE cc_start: 0.8952 (pt) cc_final: 0.8504 (mm) REVERT: k 59 LYS cc_start: 0.8696 (mttt) cc_final: 0.8228 (mttt) REVERT: k 71 ARG cc_start: 0.7329 (mmm-85) cc_final: 0.7122 (mmm-85) REVERT: k 93 GLN cc_start: 0.8268 (mm-40) cc_final: 0.7810 (mp10) REVERT: k 116 ILE cc_start: 0.9010 (pt) cc_final: 0.8794 (tp) REVERT: k 117 SER cc_start: 0.8861 (m) cc_final: 0.8592 (p) REVERT: l 36 LYS cc_start: 0.8968 (ptpt) cc_final: 0.8719 (ptpp) REVERT: l 58 TYR cc_start: 0.8155 (p90) cc_final: 0.7765 (p90) REVERT: m 14 LYS cc_start: 0.8707 (ttmm) cc_final: 0.8423 (tttp) REVERT: m 28 PHE cc_start: 0.8671 (m-80) cc_final: 0.8438 (m-10) REVERT: m 41 LEU cc_start: 0.7734 (tp) cc_final: 0.7532 (tp) REVERT: m 73 ILE cc_start: 0.8437 (mm) cc_final: 0.8069 (mt) REVERT: m 74 THR cc_start: 0.8116 (t) cc_final: 0.7444 (t) REVERT: m 75 GLU cc_start: 0.8164 (tt0) cc_final: 0.7827 (tt0) REVERT: m 82 MET cc_start: 0.8281 (mmp) cc_final: 0.7869 (mmm) REVERT: n 2 ARG cc_start: 0.8463 (ttt-90) cc_final: 0.8099 (ttt-90) REVERT: n 30 ARG cc_start: 0.8111 (mtm-85) cc_final: 0.7862 (ttm110) REVERT: n 32 GLU cc_start: 0.8378 (mt-10) cc_final: 0.8047 (tt0) REVERT: n 40 LYS cc_start: 0.9066 (mttt) cc_final: 0.8670 (mttp) REVERT: n 74 GLU cc_start: 0.8549 (tm-30) cc_final: 0.8011 (tm-30) REVERT: n 75 ILE cc_start: 0.8939 (mm) cc_final: 0.8556 (mm) REVERT: n 107 ASN cc_start: 0.8276 (t0) cc_final: 0.7867 (t0) REVERT: o 16 ARG cc_start: 0.9179 (mmt-90) cc_final: 0.8901 (mmp80) REVERT: o 39 VAL cc_start: 0.8625 (t) cc_final: 0.8213 (t) REVERT: o 89 ASP cc_start: 0.8883 (p0) cc_final: 0.8527 (p0) REVERT: o 97 PHE cc_start: 0.8198 (m-80) cc_final: 0.7877 (m-80) REVERT: o 100 HIS cc_start: 0.7708 (t70) cc_final: 0.7259 (t-90) REVERT: o 116 GLN cc_start: 0.8879 (mm-40) cc_final: 0.8372 (mp10) REVERT: p 8 GLU cc_start: 0.8194 (mm-30) cc_final: 0.7860 (mm-30) REVERT: p 12 MET cc_start: 0.7505 (mtm) cc_final: 0.6999 (mtm) REVERT: p 70 GLU cc_start: 0.8015 (tt0) cc_final: 0.6577 (tt0) REVERT: p 71 ARG cc_start: 0.8368 (ttt180) cc_final: 0.8038 (ttt180) REVERT: p 100 ARG cc_start: 0.7734 (mtt180) cc_final: 0.7263 (mtt90) REVERT: p 105 LYS cc_start: 0.8024 (tttt) cc_final: 0.7397 (tttm) REVERT: q 14 LYS cc_start: 0.8803 (mtpt) cc_final: 0.8525 (pptt) REVERT: q 29 ARG cc_start: 0.7677 (mtt90) cc_final: 0.7158 (mtp85) REVERT: q 46 TYR cc_start: 0.9064 (t80) cc_final: 0.8581 (t80) REVERT: q 60 TRP cc_start: 0.8807 (m-10) cc_final: 0.8221 (m-10) REVERT: q 73 ILE cc_start: 0.8520 (tt) cc_final: 0.8195 (tp) REVERT: r 5 PHE cc_start: 0.8772 (p90) cc_final: 0.8331 (p90) REVERT: r 13 ARG cc_start: 0.8641 (ttp80) cc_final: 0.7984 (ttp80) REVERT: r 21 ARG cc_start: 0.8590 (ttm170) cc_final: 0.8345 (ttm170) REVERT: r 82 HIS cc_start: 0.8011 (t-170) cc_final: 0.7779 (t-170) REVERT: s 9 HIS cc_start: 0.7841 (m-70) cc_final: 0.7618 (m90) REVERT: s 31 GLN cc_start: 0.8987 (tp-100) cc_final: 0.8713 (tp-100) REVERT: s 88 ARG cc_start: 0.8517 (mmm-85) cc_final: 0.8244 (mmm-85) REVERT: t 1 MET cc_start: 0.0009 (ptm) cc_final: -0.0491 (mtm) REVERT: t 27 SER cc_start: 0.7770 (m) cc_final: 0.7502 (p) REVERT: u 25 LYS cc_start: 0.9395 (mmmt) cc_final: 0.8446 (mmmm) REVERT: u 36 GLU cc_start: 0.7691 (pm20) cc_final: 0.7159 (pm20) REVERT: u 72 PHE cc_start: 0.8000 (t80) cc_final: 0.7581 (t80) REVERT: u 73 ASN cc_start: 0.8464 (t0) cc_final: 0.8135 (t0) REVERT: u 88 ASP cc_start: 0.7673 (p0) cc_final: 0.7456 (p0) REVERT: v 2 PHE cc_start: 0.7387 (m-80) cc_final: 0.7117 (m-80) REVERT: v 19 ARG cc_start: 0.8389 (ttm170) cc_final: 0.7930 (mpp-170) REVERT: v 25 LYS cc_start: 0.7867 (mttt) cc_final: 0.7548 (mtpt) REVERT: v 41 GLU cc_start: 0.7685 (tm-30) cc_final: 0.7027 (tm-30) REVERT: v 51 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7778 (tm-30) REVERT: v 59 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8455 (mt-10) REVERT: w 25 GLU cc_start: 0.8028 (tt0) cc_final: 0.7115 (mt-10) REVERT: w 55 LEU cc_start: 0.9327 (mt) cc_final: 0.9098 (mp) REVERT: w 58 LYS cc_start: 0.8689 (mttt) cc_final: 0.8363 (mttt) REVERT: w 64 LYS cc_start: 0.8578 (tppt) cc_final: 0.8285 (tppt) REVERT: w 66 GLU cc_start: 0.7409 (mp0) cc_final: 0.7200 (mp0) REVERT: x 15 ASN cc_start: 0.8698 (m-40) cc_final: 0.8082 (m-40) REVERT: x 36 ARG cc_start: 0.8498 (ttp-170) cc_final: 0.8291 (mtp85) REVERT: x 43 LYS cc_start: 0.8780 (tppp) cc_final: 0.8330 (tppt) REVERT: x 64 ASP cc_start: 0.8112 (t70) cc_final: 0.7896 (t0) REVERT: y 1 MET cc_start: 0.7874 (ttm) cc_final: 0.7410 (ttm) REVERT: y 23 ARG cc_start: 0.7422 (mmt-90) cc_final: 0.6872 (mmp80) REVERT: y 24 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8200 (mt-10) REVERT: y 28 LEU cc_start: 0.9176 (mt) cc_final: 0.8703 (mt) REVERT: y 39 GLN cc_start: 0.7722 (mt0) cc_final: 0.7459 (mp10) REVERT: y 59 GLU cc_start: 0.8885 (tt0) cc_final: 0.8601 (tm-30) REVERT: z 46 MET cc_start: 0.8129 (mtp) cc_final: 0.7861 (mtt) REVERT: z 48 ASN cc_start: 0.8335 (m-40) cc_final: 0.8063 (m-40) REVERT: B 11 LYS cc_start: 0.8518 (tptm) cc_final: 0.8041 (tptt) REVERT: B 38 LEU cc_start: 0.9606 (tp) cc_final: 0.9379 (tt) REVERT: D 3 ARG cc_start: 0.8029 (mmm160) cc_final: 0.7344 (mmt180) REVERT: D 8 SER cc_start: 0.8629 (m) cc_final: 0.8365 (m) REVERT: D 10 LEU cc_start: 0.8982 (tp) cc_final: 0.8210 (tp) REVERT: D 14 ARG cc_start: 0.8533 (mmt90) cc_final: 0.8156 (tpp80) REVERT: D 18 PHE cc_start: 0.8267 (t80) cc_final: 0.7759 (t80) REVERT: D 33 ARG cc_start: 0.9091 (mtm-85) cc_final: 0.8810 (mtm180) REVERT: E 34 LYS cc_start: 0.8543 (ptpt) cc_final: 0.8060 (ptpp) REVERT: E 56 LEU cc_start: 0.8708 (mt) cc_final: 0.8493 (mt) REVERT: F 1 MET cc_start: 0.6933 (ptm) cc_final: 0.6580 (ptp) REVERT: G 9 LEU cc_start: 0.8319 (tt) cc_final: 0.7657 (mt) REVERT: G 73 ARG cc_start: 0.8967 (mmt90) cc_final: 0.8565 (mmt90) REVERT: G 103 TRP cc_start: 0.8124 (t-100) cc_final: 0.7516 (t-100) REVERT: G 108 GLN cc_start: 0.8877 (mp10) cc_final: 0.8581 (mp10) REVERT: G 113 LEU cc_start: 0.8499 (tp) cc_final: 0.7919 (tp) REVERT: G 138 ARG cc_start: 0.8450 (mtm110) cc_final: 0.7965 (ttp80) REVERT: G 144 GLU cc_start: 0.8565 (OUTLIER) cc_final: 0.8261 (mm-30) REVERT: G 150 ILE cc_start: 0.9446 (pt) cc_final: 0.9078 (pt) REVERT: G 197 PHE cc_start: 0.8424 (m-80) cc_final: 0.8070 (m-80) REVERT: G 221 ARG cc_start: 0.9222 (mtm-85) cc_final: 0.8992 (ptp-170) REVERT: H 5 HIS cc_start: 0.7923 (t-90) cc_final: 0.7619 (t-90) REVERT: H 9 ILE cc_start: 0.8923 (tt) cc_final: 0.8436 (tt) REVERT: H 22 PHE cc_start: 0.7470 (t80) cc_final: 0.6713 (t80) REVERT: H 37 LYS cc_start: 0.9235 (pttt) cc_final: 0.8891 (pttm) REVERT: H 46 LEU cc_start: 0.8864 (mm) cc_final: 0.8549 (mm) REVERT: H 133 MET cc_start: 0.8425 (ptm) cc_final: 0.8092 (ptp) REVERT: H 151 GLU cc_start: 0.8746 (tp30) cc_final: 0.8520 (tp30) REVERT: H 169 GLU cc_start: 0.8184 (tp30) cc_final: 0.7716 (tp30) REVERT: H 202 PHE cc_start: 0.8954 (t80) cc_final: 0.8539 (t80) REVERT: I 9 LYS cc_start: 0.7697 (mtpt) cc_final: 0.7012 (mtpp) REVERT: I 53 GLN cc_start: 0.9048 (mt0) cc_final: 0.8611 (mt0) REVERT: I 75 TYR cc_start: 0.8514 (t80) cc_final: 0.7969 (t80) REVERT: I 77 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8155 (mt-10) REVERT: I 89 LEU cc_start: 0.7542 (mt) cc_final: 0.7200 (mt) REVERT: I 140 ASP cc_start: 0.5970 (m-30) cc_final: 0.5478 (m-30) REVERT: I 190 LEU cc_start: 0.8319 (tp) cc_final: 0.8089 (tp) REVERT: J 11 GLN cc_start: 0.8224 (tt0) cc_final: 0.7911 (tt0) REVERT: J 28 ARG cc_start: 0.8060 (ptp-170) cc_final: 0.7850 (ptp-170) REVERT: J 32 PHE cc_start: 0.7350 (m-80) cc_final: 0.6882 (m-10) REVERT: J 81 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8070 (mp10) REVERT: J 96 GLN cc_start: 0.8980 (mt0) cc_final: 0.8654 (mt0) REVERT: J 146 MET cc_start: 0.6614 (tpp) cc_final: 0.6357 (mmm) REVERT: K 7 VAL cc_start: 0.9019 (p) cc_final: 0.8766 (m) REVERT: K 25 TYR cc_start: 0.8703 (m-10) cc_final: 0.7975 (m-80) REVERT: K 80 PHE cc_start: 0.8590 (m-80) cc_final: 0.8057 (m-10) REVERT: L 20 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7731 (mt-10) REVERT: L 25 PHE cc_start: 0.9081 (t80) cc_final: 0.8493 (t80) REVERT: L 94 ARG cc_start: 0.8994 (ttt90) cc_final: 0.8106 (tpp-160) REVERT: L 98 LEU cc_start: 0.9224 (tp) cc_final: 0.8929 (tp) REVERT: L 102 TRP cc_start: 0.8935 (m-10) cc_final: 0.7804 (m-10) REVERT: L 109 LYS cc_start: 0.8231 (mmmt) cc_final: 0.7997 (ptpp) REVERT: L 123 LEU cc_start: 0.9447 (mm) cc_final: 0.9104 (mm) REVERT: M 58 LEU cc_start: 0.9177 (mt) cc_final: 0.8441 (mt) REVERT: M 61 THR cc_start: 0.8190 (p) cc_final: 0.7899 (p) REVERT: M 78 SER cc_start: 0.8547 (t) cc_final: 0.7775 (p) REVERT: M 88 LYS cc_start: 0.8865 (tttt) cc_final: 0.8293 (ttpt) REVERT: M 95 MET cc_start: 0.6913 (mmt) cc_final: 0.6523 (mmp) REVERT: N 27 ILE cc_start: 0.8682 (mp) cc_final: 0.8297 (tp) REVERT: N 32 ARG cc_start: 0.9120 (mmt-90) cc_final: 0.8492 (ttm-80) REVERT: N 86 LEU cc_start: 0.8570 (tp) cc_final: 0.8306 (tp) REVERT: N 113 LYS cc_start: 0.7409 (tttm) cc_final: 0.7120 (tptm) REVERT: N 114 LYS cc_start: 0.7511 (mtmt) cc_final: 0.7114 (mtmt) REVERT: O 88 MET cc_start: 0.9125 (mmm) cc_final: 0.8725 (mpp) REVERT: P 31 VAL cc_start: 0.8367 (t) cc_final: 0.7827 (m) REVERT: P 39 ASN cc_start: 0.9174 (m110) cc_final: 0.8718 (m-40) REVERT: P 55 ARG cc_start: 0.7463 (mtm-85) cc_final: 0.6864 (mmm160) REVERT: P 67 GLU cc_start: 0.9063 (tm-30) cc_final: 0.8716 (tm-30) REVERT: P 115 ILE cc_start: 0.9153 (mt) cc_final: 0.8186 (tt) REVERT: Q 69 GLU cc_start: 0.6625 (mt-10) cc_final: 0.6048 (mp0) REVERT: Q 107 LYS cc_start: 0.8791 (mmmt) cc_final: 0.8475 (mmmm) REVERT: R 74 MET cc_start: 0.8099 (mmm) cc_final: 0.7728 (mmm) REVERT: R 88 LEU cc_start: 0.8736 (mt) cc_final: 0.8507 (mt) REVERT: S 3 GLN cc_start: 0.7838 (mt0) cc_final: 0.7300 (mt0) REVERT: S 11 LYS cc_start: 0.9454 (tptp) cc_final: 0.9170 (tptp) REVERT: S 88 MET cc_start: 0.7987 (mmm) cc_final: 0.6010 (mmp) REVERT: T 72 LYS cc_start: 0.9051 (tptp) cc_final: 0.8612 (tppt) REVERT: U 16 PHE cc_start: 0.6353 (t80) cc_final: 0.5661 (t80) REVERT: U 17 TYR cc_start: 0.8481 (m-80) cc_final: 0.7774 (m-10) REVERT: U 18 GLN cc_start: 0.8706 (tt0) cc_final: 0.8376 (mp10) REVERT: U 23 ASP cc_start: 0.7403 (t70) cc_final: 0.7132 (t0) REVERT: U 35 ARG cc_start: 0.8491 (ptm-80) cc_final: 0.8226 (ptm160) REVERT: U 63 GLN cc_start: 0.8336 (mm110) cc_final: 0.7568 (tp-100) REVERT: V 22 VAL cc_start: 0.7808 (t) cc_final: 0.7562 (p) REVERT: W 40 PRO cc_start: 0.8471 (Cg_endo) cc_final: 0.8195 (Cg_exo) REVERT: W 53 GLN cc_start: 0.8977 (mt0) cc_final: 0.8764 (tp40) REVERT: X 60 PHE cc_start: 0.9098 (t80) cc_final: 0.8670 (t80) REVERT: X 69 LYS cc_start: 0.6985 (mttm) cc_final: 0.6211 (mttt) REVERT: X 77 ARG cc_start: 0.8584 (mtm-85) cc_final: 0.7556 (ptp-170) REVERT: Y 9 ARG cc_start: 0.8337 (mmm-85) cc_final: 0.7775 (ttp-170) REVERT: Y 35 TYR cc_start: 0.8405 (m-10) cc_final: 0.8146 (m-80) REVERT: Y 54 GLN cc_start: 0.8780 (tt0) cc_final: 0.7493 (tm-30) REVERT: Y 58 ASP cc_start: 0.8974 (m-30) cc_final: 0.8334 (m-30) REVERT: Y 79 THR cc_start: 0.8673 (m) cc_final: 0.8356 (p) REVERT: Z 43 GLU cc_start: 0.8619 (pt0) cc_final: 0.7532 (tt0) REVERT: Z 46 ARG cc_start: 0.8176 (mtt180) cc_final: 0.7611 (mtt180) REVERT: Z 54 ARG cc_start: 0.8161 (mtm180) cc_final: 0.7779 (mmm-85) REVERT: 8 215 ILE cc_start: 0.7941 (mt) cc_final: 0.7702 (mt) REVERT: 8 237 ILE cc_start: 0.7639 (pt) cc_final: 0.7237 (tp) REVERT: 8 350 MET cc_start: 0.9480 (mpp) cc_final: 0.8952 (ppp) outliers start: 28 outliers final: 9 residues processed: 2270 average time/residue: 1.4674 time to fit residues: 5559.7015 Evaluate side-chains 1782 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1771 time to evaluate : 6.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain d residue 133 LEU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 119 PRO Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 144 GLU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain S residue 91 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 921 optimal weight: 10.0000 chunk 826 optimal weight: 10.0000 chunk 458 optimal weight: 20.0000 chunk 282 optimal weight: 5.9990 chunk 557 optimal weight: 5.9990 chunk 441 optimal weight: 0.1980 chunk 855 optimal weight: 10.0000 chunk 330 optimal weight: 9.9990 chunk 519 optimal weight: 5.9990 chunk 636 optimal weight: 9.9990 chunk 990 optimal weight: 10.0000 overall best weight: 5.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 57 HIS ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 133 ASN c 49 GLN c 130 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN d 97 ASN d 163 ASN e 51 ASN f 110 HIS ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 103 ASN ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 5 GLN m 22 GLN m 88 ASN n 31 HIS o 29 HIS o 100 HIS o 104 GLN p 11 GLN p 65 ASN q 55 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 12 HIS ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 7 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS t 59 ASN u 73 ASN w 46 ASN x 19 HIS x 31 ASN x 33 HIS y 20 ASN y 27 ASN y 38 GLN y 39 GLN z 19 HIS B 3 GLN C 18 HIS ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 6 GLN E 42 HIS F 35 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 88 GLN ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 122 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 55 HIS ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 51 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN N 4 GLN N 125 GLN O 58 ASN O 99 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN R 11 HIS R 51 GLN S 59 GLN ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN T 34 GLN T 37 HIS U 40 ASN U 63 GLN ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 47 ASN 8 67 HIS 8 98 GLN 8 330 GLN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.2261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.102 165975 Z= 0.297 Angle : 0.728 10.399 247938 Z= 0.375 Chirality : 0.040 0.319 31665 Planarity : 0.006 0.094 13564 Dihedral : 22.777 179.712 82169 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 18.84 Ramachandran Plot: Outliers : 0.26 % Allowed : 8.74 % Favored : 91.00 % Rotamer: Outliers : 5.23 % Allowed : 16.77 % Favored : 78.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.48 (0.09), residues: 6259 helix: -1.89 (0.10), residues: 1928 sheet: -1.97 (0.15), residues: 1076 loop : -2.72 (0.10), residues: 3255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP G 103 HIS 0.009 0.001 HIS x 19 PHE 0.027 0.002 PHE Z 36 TYR 0.024 0.002 TYR H 183 ARG 0.013 0.001 ARG H 58 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2166 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1894 time to evaluate : 8.217 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 182 LYS cc_start: 0.9186 (mttt) cc_final: 0.8652 (mtpt) REVERT: b 212 TRP cc_start: 0.8523 (p90) cc_final: 0.8050 (p90) REVERT: c 17 GLU cc_start: 0.8181 (tp30) cc_final: 0.7779 (tp30) REVERT: c 89 GLU cc_start: 0.8044 (tp30) cc_final: 0.7257 (pp20) REVERT: c 90 PHE cc_start: 0.8430 (m-80) cc_final: 0.7741 (m-80) REVERT: c 128 ARG cc_start: 0.8469 (ttm170) cc_final: 0.7306 (mmm160) REVERT: c 164 GLN cc_start: 0.8424 (tp-100) cc_final: 0.7980 (tp40) REVERT: c 186 LEU cc_start: 0.8963 (mm) cc_final: 0.8698 (mm) REVERT: d 60 TRP cc_start: 0.8276 (p90) cc_final: 0.7616 (p90) REVERT: d 63 LYS cc_start: 0.8113 (tttt) cc_final: 0.7741 (mtpt) REVERT: d 108 ILE cc_start: 0.9041 (mm) cc_final: 0.8835 (tt) REVERT: d 115 GLN cc_start: 0.9009 (mm-40) cc_final: 0.8321 (pt0) REVERT: d 158 PHE cc_start: 0.9167 (t80) cc_final: 0.8704 (t80) REVERT: e 6 TYR cc_start: 0.9458 (t80) cc_final: 0.9060 (t80) REVERT: e 19 PHE cc_start: 0.8923 (m-80) cc_final: 0.8600 (m-80) REVERT: e 35 LEU cc_start: 0.8556 (mp) cc_final: 0.8135 (pp) REVERT: e 88 VAL cc_start: 0.9030 (OUTLIER) cc_final: 0.8510 (t) REVERT: e 91 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.7855 (ptt-90) REVERT: e 119 LYS cc_start: 0.8991 (mttp) cc_final: 0.8555 (mmtm) REVERT: e 144 LYS cc_start: 0.8272 (mptt) cc_final: 0.7965 (mtmm) REVERT: e 164 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7903 (mm-30) REVERT: f 82 PHE cc_start: 0.8601 (m-80) cc_final: 0.8315 (m-10) REVERT: f 94 ARG cc_start: 0.9179 (mpt180) cc_final: 0.8955 (mmt90) REVERT: f 104 LEU cc_start: 0.8931 (mt) cc_final: 0.8704 (mp) REVERT: f 114 HIS cc_start: 0.8861 (t70) cc_final: 0.8496 (t70) REVERT: f 123 GLU cc_start: 0.8548 (tp30) cc_final: 0.8277 (tp30) REVERT: f 132 LEU cc_start: 0.7409 (pp) cc_final: 0.7056 (pp) REVERT: f 140 ILE cc_start: 0.7817 (pt) cc_final: 0.7549 (tt) REVERT: f 162 ARG cc_start: 0.8834 (ptp-170) cc_final: 0.8539 (mtm180) REVERT: g 42 LYS cc_start: 0.9438 (ptmm) cc_final: 0.8926 (ptmm) REVERT: g 46 PHE cc_start: 0.9436 (m-10) cc_final: 0.9093 (m-80) REVERT: g 47 PHE cc_start: 0.7629 (t80) cc_final: 0.7388 (t80) REVERT: h 86 MET cc_start: 0.8365 (ptm) cc_final: 0.7446 (ppp) REVERT: i 116 MET cc_start: 0.6069 (tpp) cc_final: 0.5820 (tpt) REVERT: j 4 PHE cc_start: 0.8417 (t80) cc_final: 0.8180 (t80) REVERT: j 75 TYR cc_start: 0.8471 (m-80) cc_final: 0.8252 (m-80) REVERT: j 90 GLU cc_start: 0.7905 (pm20) cc_final: 0.7313 (pm20) REVERT: j 106 LYS cc_start: 0.8727 (ttmt) cc_final: 0.8280 (tttt) REVERT: j 108 MET cc_start: 0.8843 (mtm) cc_final: 0.8523 (ttm) REVERT: j 123 LYS cc_start: 0.8913 (mmmt) cc_final: 0.8586 (mmtm) REVERT: j 130 HIS cc_start: 0.8523 (p90) cc_final: 0.8174 (p90) REVERT: l 36 LYS cc_start: 0.9022 (ptpt) cc_final: 0.8776 (ptpp) REVERT: l 39 LYS cc_start: 0.8661 (mtpt) cc_final: 0.8333 (mtpt) REVERT: l 58 TYR cc_start: 0.8245 (p90) cc_final: 0.8042 (p90) REVERT: l 67 THR cc_start: 0.9461 (m) cc_final: 0.9044 (p) REVERT: l 70 LYS cc_start: 0.9105 (mttp) cc_final: 0.8856 (tttt) REVERT: m 14 LYS cc_start: 0.8907 (ttmm) cc_final: 0.8697 (tttm) REVERT: m 82 MET cc_start: 0.8523 (mmp) cc_final: 0.8206 (mmm) REVERT: n 32 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8197 (tt0) REVERT: n 62 ASN cc_start: 0.9251 (m110) cc_final: 0.8972 (m-40) REVERT: n 72 ASP cc_start: 0.7724 (t0) cc_final: 0.7119 (t0) REVERT: n 74 GLU cc_start: 0.8378 (tm-30) cc_final: 0.7848 (tm-30) REVERT: n 75 ILE cc_start: 0.8977 (mm) cc_final: 0.8577 (mm) REVERT: n 107 ASN cc_start: 0.8557 (t0) cc_final: 0.8262 (t0) REVERT: o 89 ASP cc_start: 0.8869 (p0) cc_final: 0.8469 (p0) REVERT: o 97 PHE cc_start: 0.8381 (m-80) cc_final: 0.8094 (m-80) REVERT: p 39 LEU cc_start: 0.8509 (mt) cc_final: 0.8061 (pt) REVERT: p 100 ARG cc_start: 0.7743 (mtt180) cc_final: 0.7137 (mtt90) REVERT: q 14 LYS cc_start: 0.8873 (mtpt) cc_final: 0.8508 (pptt) REVERT: q 29 ARG cc_start: 0.7907 (mtt90) cc_final: 0.7129 (mtp85) REVERT: q 46 TYR cc_start: 0.9074 (t80) cc_final: 0.8870 (t80) REVERT: q 56 PHE cc_start: 0.8784 (m-80) cc_final: 0.8487 (m-80) REVERT: q 60 TRP cc_start: 0.9031 (m-10) cc_final: 0.8720 (m-10) REVERT: q 73 ILE cc_start: 0.8480 (tt) cc_final: 0.8176 (tp) REVERT: r 13 ARG cc_start: 0.8581 (ttp80) cc_final: 0.7980 (ttp80) REVERT: r 23 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7556 (tp30) REVERT: r 37 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7201 (mp0) REVERT: r 82 HIS cc_start: 0.8074 (t-170) cc_final: 0.7733 (t70) REVERT: r 92 TRP cc_start: 0.8376 (m100) cc_final: 0.7551 (m100) REVERT: s 31 GLN cc_start: 0.8829 (tp-100) cc_final: 0.8490 (tp-100) REVERT: s 52 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7301 (mp0) REVERT: s 65 ASP cc_start: 0.5501 (t0) cc_final: 0.3874 (t0) REVERT: s 68 ASP cc_start: 0.9126 (m-30) cc_final: 0.8040 (p0) REVERT: s 88 ARG cc_start: 0.8552 (mmm-85) cc_final: 0.8348 (mmm-85) REVERT: t 56 GLU cc_start: 0.8916 (tp30) cc_final: 0.8373 (mm-30) REVERT: t 69 ARG cc_start: 0.8048 (ttm170) cc_final: 0.7757 (ttm170) REVERT: u 25 LYS cc_start: 0.9375 (mmmt) cc_final: 0.8149 (mmmm) REVERT: u 36 GLU cc_start: 0.7715 (pm20) cc_final: 0.7110 (pm20) REVERT: u 45 GLN cc_start: 0.8383 (tp40) cc_final: 0.8036 (tp40) REVERT: u 67 SER cc_start: 0.8633 (p) cc_final: 0.8270 (p) REVERT: v 2 PHE cc_start: 0.7084 (m-80) cc_final: 0.6788 (m-80) REVERT: v 7 GLU cc_start: 0.8509 (pm20) cc_final: 0.8303 (pm20) REVERT: v 19 ARG cc_start: 0.8405 (ttm170) cc_final: 0.8122 (mpp-170) REVERT: v 25 LYS cc_start: 0.7901 (mttt) cc_final: 0.7625 (mtmt) REVERT: v 51 GLN cc_start: 0.7943 (tm-30) cc_final: 0.7664 (tm-30) REVERT: v 55 GLU cc_start: 0.9068 (mp0) cc_final: 0.8677 (pm20) REVERT: v 68 LYS cc_start: 0.8384 (mmmt) cc_final: 0.8095 (mmmt) REVERT: w 25 GLU cc_start: 0.8055 (tt0) cc_final: 0.7750 (mt-10) REVERT: w 51 ARG cc_start: 0.8153 (tmt170) cc_final: 0.7545 (tpt-90) REVERT: w 58 LYS cc_start: 0.8785 (mttt) cc_final: 0.8471 (mttt) REVERT: w 64 LYS cc_start: 0.8797 (tppt) cc_final: 0.8352 (tppt) REVERT: w 66 GLU cc_start: 0.7355 (mp0) cc_final: 0.6846 (mp0) REVERT: x 15 ASN cc_start: 0.8623 (m-40) cc_final: 0.8156 (m110) REVERT: x 40 GLU cc_start: 0.8271 (tp30) cc_final: 0.7967 (tp30) REVERT: x 43 LYS cc_start: 0.8891 (tppp) cc_final: 0.8509 (tppt) REVERT: x 49 ARG cc_start: 0.7399 (ttt-90) cc_final: 0.7096 (ttt-90) REVERT: x 64 ASP cc_start: 0.8126 (t70) cc_final: 0.7902 (t0) REVERT: x 70 LEU cc_start: 0.9124 (mm) cc_final: 0.8890 (mm) REVERT: y 23 ARG cc_start: 0.7544 (mmt-90) cc_final: 0.6945 (mmp80) REVERT: y 24 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8215 (mt-10) REVERT: y 28 LEU cc_start: 0.9220 (mt) cc_final: 0.8924 (mt) REVERT: y 31 GLN cc_start: 0.9057 (tp-100) cc_final: 0.8622 (tp-100) REVERT: y 39 GLN cc_start: 0.7907 (mt0) cc_final: 0.7141 (mm110) REVERT: y 42 LEU cc_start: 0.8976 (mt) cc_final: 0.8556 (pp) REVERT: y 49 ASP cc_start: 0.8960 (m-30) cc_final: 0.8268 (t70) REVERT: y 59 GLU cc_start: 0.8577 (tt0) cc_final: 0.8347 (tm-30) REVERT: z 48 ASN cc_start: 0.7849 (m-40) cc_final: 0.7538 (m-40) REVERT: B 11 LYS cc_start: 0.8318 (tptm) cc_final: 0.8115 (tptt) REVERT: B 18 HIS cc_start: 0.7965 (m-70) cc_final: 0.7712 (m-70) REVERT: C 9 LYS cc_start: 0.5921 (ttpt) cc_final: 0.5584 (ttpp) REVERT: D 6 GLN cc_start: 0.8531 (mm110) cc_final: 0.8297 (mm110) REVERT: D 14 ARG cc_start: 0.8785 (mmt90) cc_final: 0.8436 (ttt180) REVERT: D 18 PHE cc_start: 0.8388 (t80) cc_final: 0.8127 (t80) REVERT: D 26 ASN cc_start: 0.8121 (m110) cc_final: 0.7895 (m-40) REVERT: D 31 LEU cc_start: 0.9357 (tp) cc_final: 0.9053 (tp) REVERT: E 34 LYS cc_start: 0.8600 (ptpt) cc_final: 0.8226 (ptpp) REVERT: F 1 MET cc_start: 0.6948 (ptm) cc_final: 0.6578 (ptp) REVERT: F 35 GLN cc_start: 0.8361 (OUTLIER) cc_final: 0.8096 (pt0) REVERT: G 8 MET cc_start: 0.8871 (ppp) cc_final: 0.8546 (ppp) REVERT: G 26 MET cc_start: 0.8382 (mmm) cc_final: 0.7859 (mpp) REVERT: G 51 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8408 (mt-10) REVERT: G 57 ASN cc_start: 0.8949 (t0) cc_final: 0.8567 (t0) REVERT: G 103 TRP cc_start: 0.7744 (t-100) cc_final: 0.7338 (t-100) REVERT: G 108 GLN cc_start: 0.8890 (mp10) cc_final: 0.8525 (mp10) REVERT: G 135 MET cc_start: 0.9404 (ptp) cc_final: 0.9150 (ptp) REVERT: G 138 ARG cc_start: 0.8604 (mtm110) cc_final: 0.8110 (ttp80) REVERT: G 145 ASN cc_start: 0.8408 (m-40) cc_final: 0.8146 (m-40) REVERT: G 202 ASN cc_start: 0.7179 (p0) cc_final: 0.6942 (p0) REVERT: H 5 HIS cc_start: 0.8079 (t-90) cc_final: 0.7817 (t-90) REVERT: H 9 ILE cc_start: 0.8913 (tt) cc_final: 0.8446 (tt) REVERT: H 22 PHE cc_start: 0.7706 (t80) cc_final: 0.6938 (t80) REVERT: H 44 LYS cc_start: 0.9285 (mmmt) cc_final: 0.8871 (mmtm) REVERT: H 46 LEU cc_start: 0.8719 (mm) cc_final: 0.8488 (mm) REVERT: H 133 MET cc_start: 0.8309 (ptm) cc_final: 0.7782 (ptp) REVERT: H 151 GLU cc_start: 0.8577 (tp30) cc_final: 0.8271 (tp30) REVERT: H 169 GLU cc_start: 0.8346 (tp30) cc_final: 0.7706 (tp30) REVERT: H 184 ASN cc_start: 0.9365 (m-40) cc_final: 0.9076 (t0) REVERT: I 9 LYS cc_start: 0.7527 (mtpt) cc_final: 0.7301 (mttp) REVERT: I 53 GLN cc_start: 0.9055 (mt0) cc_final: 0.8777 (mt0) REVERT: I 74 TYR cc_start: 0.8088 (m-80) cc_final: 0.7237 (m-80) REVERT: I 75 TYR cc_start: 0.8621 (t80) cc_final: 0.7936 (t80) REVERT: I 77 GLU cc_start: 0.8621 (mt-10) cc_final: 0.8325 (mt-10) REVERT: I 89 LEU cc_start: 0.7592 (mt) cc_final: 0.7071 (mt) REVERT: I 110 ARG cc_start: 0.7605 (OUTLIER) cc_final: 0.7281 (mtm180) REVERT: I 140 ASP cc_start: 0.5594 (m-30) cc_final: 0.5307 (m-30) REVERT: J 63 MET cc_start: 0.8369 (tpp) cc_final: 0.7944 (tpp) REVERT: J 69 ASN cc_start: 0.8212 (t0) cc_final: 0.7588 (t0) REVERT: J 96 GLN cc_start: 0.8921 (mt0) cc_final: 0.8120 (mt0) REVERT: J 127 TYR cc_start: 0.7881 (m-80) cc_final: 0.7624 (m-80) REVERT: J 146 MET cc_start: 0.5692 (tpp) cc_final: 0.5370 (tpp) REVERT: K 46 GLN cc_start: 0.7779 (tt0) cc_final: 0.7570 (tp-100) REVERT: K 47 LEU cc_start: 0.8564 (mt) cc_final: 0.7997 (mm) REVERT: L 20 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7761 (mt-10) REVERT: L 94 ARG cc_start: 0.9039 (ttt90) cc_final: 0.8182 (tpp-160) REVERT: L 102 TRP cc_start: 0.8408 (m-10) cc_final: 0.8036 (m-10) REVERT: M 58 LEU cc_start: 0.9112 (mt) cc_final: 0.8625 (mt) REVERT: M 59 GLU cc_start: 0.8670 (pt0) cc_final: 0.7879 (pp20) REVERT: M 75 GLN cc_start: 0.6924 (mp10) cc_final: 0.6542 (mp10) REVERT: M 78 SER cc_start: 0.8691 (t) cc_final: 0.8096 (p) REVERT: M 95 MET cc_start: 0.7067 (mmt) cc_final: 0.6492 (mmp) REVERT: N 27 ILE cc_start: 0.8619 (mp) cc_final: 0.8337 (tp) REVERT: N 32 ARG cc_start: 0.8965 (mmt-90) cc_final: 0.8286 (ttm-80) REVERT: N 63 TYR cc_start: 0.5880 (t80) cc_final: 0.5487 (t80) REVERT: N 114 LYS cc_start: 0.7573 (mtmt) cc_final: 0.7174 (mttt) REVERT: O 88 MET cc_start: 0.9173 (mmm) cc_final: 0.8873 (mpp) REVERT: O 89 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.7423 (pmt-80) REVERT: P 67 GLU cc_start: 0.8850 (tm-30) cc_final: 0.8646 (tm-30) REVERT: P 86 LYS cc_start: 0.8826 (ttmt) cc_final: 0.8564 (ptpt) REVERT: P 115 ILE cc_start: 0.9288 (mt) cc_final: 0.8913 (mp) REVERT: Q 28 GLN cc_start: 0.8079 (mp10) cc_final: 0.7827 (mm110) REVERT: Q 69 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6349 (mp0) REVERT: S 3 GLN cc_start: 0.7841 (mt0) cc_final: 0.7559 (mt0) REVERT: S 88 MET cc_start: 0.8061 (mmm) cc_final: 0.6623 (mmp) REVERT: S 91 GLU cc_start: 0.8785 (OUTLIER) cc_final: 0.8577 (mp0) REVERT: T 47 LYS cc_start: 0.9027 (mtpt) cc_final: 0.8795 (mtpt) REVERT: T 49 HIS cc_start: 0.8162 (m-70) cc_final: 0.7752 (m-70) REVERT: T 52 ARG cc_start: 0.8339 (ttm110) cc_final: 0.7468 (ttm110) REVERT: T 73 ASP cc_start: 0.8186 (m-30) cc_final: 0.7947 (m-30) REVERT: T 77 TYR cc_start: 0.8678 (t80) cc_final: 0.7790 (t80) REVERT: U 16 PHE cc_start: 0.7761 (t80) cc_final: 0.7526 (t80) REVERT: U 40 ASN cc_start: 0.8901 (OUTLIER) cc_final: 0.8460 (m110) REVERT: U 63 GLN cc_start: 0.8507 (mm-40) cc_final: 0.7894 (tp-100) REVERT: V 22 VAL cc_start: 0.8028 (t) cc_final: 0.7803 (p) REVERT: V 39 ARG cc_start: 0.8933 (tpp80) cc_final: 0.8304 (mmt-90) REVERT: W 21 ASP cc_start: 0.8196 (t0) cc_final: 0.7867 (t70) REVERT: W 53 GLN cc_start: 0.8795 (mt0) cc_final: 0.8587 (tp40) REVERT: X 11 ASP cc_start: 0.8379 (t0) cc_final: 0.8085 (t70) REVERT: X 19 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8074 (mt-10) REVERT: X 39 ILE cc_start: 0.8814 (OUTLIER) cc_final: 0.7983 (tp) REVERT: X 65 MET cc_start: 0.8717 (mmm) cc_final: 0.8483 (mmt) REVERT: X 69 LYS cc_start: 0.7634 (mttm) cc_final: 0.6832 (mtmt) REVERT: X 72 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7469 (tt0) REVERT: X 77 ARG cc_start: 0.8654 (mtm-85) cc_final: 0.7689 (ptp-170) REVERT: Y 54 GLN cc_start: 0.8974 (tt0) cc_final: 0.8305 (tm-30) REVERT: Y 73 ARG cc_start: 0.8695 (mtm-85) cc_final: 0.8424 (mtm-85) REVERT: Z 28 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8751 (mm) REVERT: Z 30 GLU cc_start: 0.8725 (tt0) cc_final: 0.8288 (mp0) REVERT: Z 43 GLU cc_start: 0.8553 (pt0) cc_final: 0.7485 (tt0) REVERT: Z 54 ARG cc_start: 0.8421 (mtm180) cc_final: 0.7990 (mmm-85) REVERT: a 218 MET cc_start: 0.7597 (tmm) cc_final: 0.7259 (tpt) REVERT: 8 98 GLN cc_start: 0.8079 (OUTLIER) cc_final: 0.7759 (mp10) REVERT: 8 124 ARG cc_start: 0.8341 (tpt170) cc_final: 0.7817 (ptm-80) REVERT: 8 237 ILE cc_start: 0.7721 (pt) cc_final: 0.7213 (tp) REVERT: 8 306 GLU cc_start: 0.8373 (tp30) cc_final: 0.7442 (tp30) REVERT: 8 369 MET cc_start: 0.6365 (ptp) cc_final: 0.5590 (ptp) outliers start: 272 outliers final: 159 residues processed: 2003 average time/residue: 1.4793 time to fit residues: 5058.8302 Evaluate side-chains 1867 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1697 time to evaluate : 6.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 32 LEU Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 91 ARG Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 148 ARG Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 84 GLU Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 206 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 110 ARG Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 27 GLN Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 72 GLU Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 98 GLN Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 550 optimal weight: 40.0000 chunk 307 optimal weight: 20.0000 chunk 824 optimal weight: 10.0000 chunk 674 optimal weight: 10.0000 chunk 273 optimal weight: 9.9990 chunk 992 optimal weight: 10.0000 chunk 1072 optimal weight: 0.9990 chunk 883 optimal weight: 20.0000 chunk 984 optimal weight: 10.0000 chunk 338 optimal weight: 6.9990 chunk 796 optimal weight: 10.0000 overall best weight: 7.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 127 ASN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN ** h 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 11 ASN n 23 ASN ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 53 HIS y 41 HIS B 18 HIS ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN M 3 GLN N 36 GLN P 39 ASN P 100 ASN ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 ASN V 30 HIS Y 74 HIS ** Z 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 12 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 119 HIS 8 356 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.3429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.123 165975 Z= 0.368 Angle : 0.755 11.397 247938 Z= 0.387 Chirality : 0.041 0.309 31665 Planarity : 0.006 0.078 13564 Dihedral : 23.213 178.513 82159 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 23.83 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.64 % Favored : 89.12 % Rotamer: Outliers : 7.21 % Allowed : 19.81 % Favored : 72.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.10), residues: 6259 helix: -1.21 (0.11), residues: 1962 sheet: -1.68 (0.15), residues: 1095 loop : -2.60 (0.10), residues: 3202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I 169 HIS 0.011 0.002 HIS B 18 PHE 0.052 0.003 PHE K 78 TYR 0.030 0.003 TYR m 103 ARG 0.018 0.001 ARG Z 6 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2158 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1783 time to evaluate : 6.467 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 114 GLN cc_start: 0.8668 (tp40) cc_final: 0.8388 (tp-100) REVERT: b 166 ARG cc_start: 0.8295 (ptm160) cc_final: 0.8049 (ptm160) REVERT: b 182 LYS cc_start: 0.9203 (mttt) cc_final: 0.8677 (mtpt) REVERT: b 212 TRP cc_start: 0.8697 (p90) cc_final: 0.8109 (p90) REVERT: b 264 LYS cc_start: 0.8390 (ptpp) cc_final: 0.8139 (ptpt) REVERT: c 17 GLU cc_start: 0.8513 (tp30) cc_final: 0.8265 (tp30) REVERT: c 89 GLU cc_start: 0.7987 (tp30) cc_final: 0.7202 (pp20) REVERT: c 90 PHE cc_start: 0.8401 (m-80) cc_final: 0.7634 (m-80) REVERT: c 128 ARG cc_start: 0.8567 (ttm170) cc_final: 0.7521 (mmm160) REVERT: c 186 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8742 (mm) REVERT: d 9 GLN cc_start: 0.9225 (mt0) cc_final: 0.8744 (mp10) REVERT: d 60 TRP cc_start: 0.8372 (p90) cc_final: 0.7819 (p90) REVERT: d 112 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8804 (mm) REVERT: d 115 GLN cc_start: 0.9063 (mm-40) cc_final: 0.8438 (pt0) REVERT: d 136 GLN cc_start: 0.9053 (tm-30) cc_final: 0.8743 (tm-30) REVERT: d 158 PHE cc_start: 0.9262 (t80) cc_final: 0.9046 (t80) REVERT: d 188 MET cc_start: 0.8455 (mmm) cc_final: 0.8057 (mmm) REVERT: e 19 PHE cc_start: 0.8959 (m-80) cc_final: 0.8737 (m-80) REVERT: e 37 MET cc_start: 0.8115 (ttt) cc_final: 0.7540 (ttt) REVERT: e 77 LYS cc_start: 0.9573 (OUTLIER) cc_final: 0.9333 (mmtm) REVERT: e 82 TYR cc_start: 0.8362 (t80) cc_final: 0.7579 (t80) REVERT: e 119 LYS cc_start: 0.9028 (mttp) cc_final: 0.8628 (mmtm) REVERT: e 139 GLU cc_start: 0.8843 (mt-10) cc_final: 0.8410 (pt0) REVERT: f 34 ARG cc_start: 0.8057 (mmm-85) cc_final: 0.7847 (mmm-85) REVERT: f 94 ARG cc_start: 0.9177 (mpt180) cc_final: 0.8714 (mmt90) REVERT: f 104 LEU cc_start: 0.9155 (mt) cc_final: 0.8819 (mp) REVERT: f 114 HIS cc_start: 0.9010 (t70) cc_final: 0.8470 (t70) REVERT: f 136 ASP cc_start: 0.8596 (t0) cc_final: 0.8389 (t0) REVERT: f 140 ILE cc_start: 0.7834 (pt) cc_final: 0.7541 (tt) REVERT: f 151 ARG cc_start: 0.8442 (tpp-160) cc_final: 0.8103 (mmt90) REVERT: g 2 GLN cc_start: 0.8646 (mm-40) cc_final: 0.8170 (mm-40) REVERT: g 7 ASP cc_start: 0.8244 (t0) cc_final: 0.7631 (t0) REVERT: g 42 LYS cc_start: 0.9426 (ptmm) cc_final: 0.8864 (ptmm) REVERT: g 45 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8670 (tm-30) REVERT: g 46 PHE cc_start: 0.9447 (m-10) cc_final: 0.8988 (m-80) REVERT: g 53 GLU cc_start: 0.8303 (mp0) cc_final: 0.7869 (mp0) REVERT: h 7 ASP cc_start: 0.7800 (m-30) cc_final: 0.6051 (t0) REVERT: h 29 ASP cc_start: 0.4657 (OUTLIER) cc_final: 0.4438 (t0) REVERT: h 86 MET cc_start: 0.8390 (ptm) cc_final: 0.7275 (ppp) REVERT: i 116 MET cc_start: 0.5887 (tpp) cc_final: 0.5647 (tpt) REVERT: j 4 PHE cc_start: 0.8487 (t80) cc_final: 0.8203 (t80) REVERT: j 90 GLU cc_start: 0.7920 (pm20) cc_final: 0.7206 (pm20) REVERT: j 106 LYS cc_start: 0.8739 (ttmt) cc_final: 0.8336 (tttt) REVERT: j 108 MET cc_start: 0.8714 (mtm) cc_final: 0.8489 (mtm) REVERT: j 123 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8438 (mmtm) REVERT: j 130 HIS cc_start: 0.8310 (p90) cc_final: 0.8058 (p90) REVERT: k 1 MET cc_start: 0.7824 (tpp) cc_final: 0.7205 (tpt) REVERT: k 75 SER cc_start: 0.8858 (p) cc_final: 0.8636 (p) REVERT: k 78 ARG cc_start: 0.8426 (ttm110) cc_final: 0.8112 (ttm110) REVERT: l 36 LYS cc_start: 0.9153 (ptpt) cc_final: 0.8914 (ptpp) REVERT: l 51 GLU cc_start: 0.8938 (mp0) cc_final: 0.8680 (mp0) REVERT: l 67 THR cc_start: 0.9459 (m) cc_final: 0.9144 (p) REVERT: l 70 LYS cc_start: 0.9117 (mttp) cc_final: 0.8843 (tttt) REVERT: m 18 ARG cc_start: 0.8578 (mtp-110) cc_final: 0.7772 (mtp180) REVERT: m 82 MET cc_start: 0.8742 (mmp) cc_final: 0.8458 (mmm) REVERT: n 40 LYS cc_start: 0.9036 (mttt) cc_final: 0.8715 (mttp) REVERT: n 62 ASN cc_start: 0.9084 (m110) cc_final: 0.8853 (m-40) REVERT: n 72 ASP cc_start: 0.8058 (t0) cc_final: 0.7373 (t0) REVERT: n 74 GLU cc_start: 0.8613 (tm-30) cc_final: 0.7910 (tm-30) REVERT: n 75 ILE cc_start: 0.9065 (mm) cc_final: 0.8472 (mm) REVERT: n 107 ASN cc_start: 0.8315 (t0) cc_final: 0.7902 (t0) REVERT: o 16 ARG cc_start: 0.9073 (mmp80) cc_final: 0.8744 (mmp80) REVERT: o 36 TYR cc_start: 0.8528 (m-80) cc_final: 0.8218 (m-80) REVERT: o 63 LYS cc_start: 0.9665 (mmtp) cc_final: 0.8933 (tmtt) REVERT: o 89 ASP cc_start: 0.8821 (p0) cc_final: 0.8342 (p0) REVERT: o 97 PHE cc_start: 0.8441 (m-80) cc_final: 0.8152 (m-80) REVERT: p 39 LEU cc_start: 0.8607 (mt) cc_final: 0.8341 (pt) REVERT: q 14 LYS cc_start: 0.8949 (mtpt) cc_final: 0.8625 (pptt) REVERT: q 29 ARG cc_start: 0.8035 (mtt90) cc_final: 0.7425 (mtp85) REVERT: q 44 TYR cc_start: 0.8404 (m-80) cc_final: 0.8139 (m-80) REVERT: q 46 TYR cc_start: 0.9159 (t80) cc_final: 0.8918 (t80) REVERT: q 58 GLN cc_start: 0.8118 (tp-100) cc_final: 0.7665 (tp-100) REVERT: q 60 TRP cc_start: 0.8972 (m-10) cc_final: 0.8418 (m-10) REVERT: r 13 ARG cc_start: 0.8569 (ttp80) cc_final: 0.8295 (ttp80) REVERT: r 23 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7609 (tp30) REVERT: r 60 LYS cc_start: 0.8877 (mtmm) cc_final: 0.8657 (pttp) REVERT: s 18 ARG cc_start: 0.8416 (mtt180) cc_final: 0.8114 (mtt180) REVERT: s 31 GLN cc_start: 0.8802 (tp-100) cc_final: 0.8458 (tp-100) REVERT: t 1 MET cc_start: 0.2465 (OUTLIER) cc_final: 0.1987 (mtm) REVERT: t 56 GLU cc_start: 0.8966 (tp30) cc_final: 0.8393 (mm-30) REVERT: u 25 LYS cc_start: 0.9432 (mmmt) cc_final: 0.8195 (mmmm) REVERT: u 36 GLU cc_start: 0.7787 (pm20) cc_final: 0.7114 (pm20) REVERT: u 45 GLN cc_start: 0.8510 (tp40) cc_final: 0.8102 (tp40) REVERT: u 65 GLN cc_start: 0.8114 (mm110) cc_final: 0.7427 (mp10) REVERT: u 100 GLU cc_start: 0.8243 (mm-30) cc_final: 0.8032 (mm-30) REVERT: v 12 GLN cc_start: 0.8406 (mp10) cc_final: 0.8154 (mp-120) REVERT: v 19 ARG cc_start: 0.8289 (ttm170) cc_final: 0.7876 (mtp180) REVERT: v 25 LYS cc_start: 0.7909 (mttt) cc_final: 0.7634 (mtpt) REVERT: v 46 LYS cc_start: 0.9298 (tptt) cc_final: 0.9051 (tptt) REVERT: v 50 MET cc_start: 0.8700 (mtt) cc_final: 0.8389 (ttp) REVERT: v 59 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8632 (mt-10) REVERT: v 68 LYS cc_start: 0.8355 (mmmt) cc_final: 0.8008 (mmmt) REVERT: v 83 LYS cc_start: 0.8974 (mmtt) cc_final: 0.8650 (mmtp) REVERT: v 87 GLN cc_start: 0.9245 (OUTLIER) cc_final: 0.8533 (mm-40) REVERT: w 17 LEU cc_start: 0.8725 (mt) cc_final: 0.8433 (mm) REVERT: w 20 LYS cc_start: 0.8490 (mmtt) cc_final: 0.8227 (mmtt) REVERT: w 58 LYS cc_start: 0.8778 (mttt) cc_final: 0.8558 (mttt) REVERT: x 15 ASN cc_start: 0.8720 (m-40) cc_final: 0.8353 (m110) REVERT: x 43 LYS cc_start: 0.8898 (tppp) cc_final: 0.8311 (tppt) REVERT: x 64 ASP cc_start: 0.8170 (t70) cc_final: 0.7930 (t0) REVERT: y 23 ARG cc_start: 0.7833 (mmt-90) cc_final: 0.7222 (mmp80) REVERT: y 24 GLU cc_start: 0.8609 (mt-10) cc_final: 0.7973 (mt-10) REVERT: y 28 LEU cc_start: 0.9188 (mt) cc_final: 0.8769 (mt) REVERT: y 31 GLN cc_start: 0.8988 (tp-100) cc_final: 0.8474 (tp-100) REVERT: y 39 GLN cc_start: 0.7682 (mt0) cc_final: 0.7185 (mm110) REVERT: y 49 ASP cc_start: 0.8908 (m-30) cc_final: 0.8170 (t70) REVERT: z 48 ASN cc_start: 0.7960 (m-40) cc_final: 0.7703 (m-40) REVERT: B 11 LYS cc_start: 0.8667 (tptm) cc_final: 0.8294 (tptt) REVERT: C 9 LYS cc_start: 0.5833 (ttpt) cc_final: 0.5388 (ttpp) REVERT: D 14 ARG cc_start: 0.8837 (mmt90) cc_final: 0.8244 (mtt180) REVERT: E 34 LYS cc_start: 0.8768 (ptpt) cc_final: 0.8489 (ptpp) REVERT: F 1 MET cc_start: 0.6878 (ptm) cc_final: 0.6546 (ptp) REVERT: G 57 ASN cc_start: 0.8653 (t0) cc_final: 0.8235 (t0) REVERT: G 108 GLN cc_start: 0.8980 (mp10) cc_final: 0.8601 (mp10) REVERT: G 135 MET cc_start: 0.9305 (ptp) cc_final: 0.9067 (ptp) REVERT: G 138 ARG cc_start: 0.8688 (mtm110) cc_final: 0.8260 (ttt-90) REVERT: G 145 ASN cc_start: 0.8316 (m-40) cc_final: 0.8111 (m-40) REVERT: G 202 ASN cc_start: 0.7253 (p0) cc_final: 0.6941 (p0) REVERT: H 22 PHE cc_start: 0.7508 (t80) cc_final: 0.6623 (t80) REVERT: H 46 LEU cc_start: 0.8757 (mm) cc_final: 0.8542 (mm) REVERT: H 58 ARG cc_start: 0.8496 (ttm110) cc_final: 0.8287 (ttm-80) REVERT: H 133 MET cc_start: 0.8203 (ptm) cc_final: 0.7544 (ptp) REVERT: H 139 ASN cc_start: 0.8847 (t0) cc_final: 0.8619 (t0) REVERT: H 151 GLU cc_start: 0.8629 (tp30) cc_final: 0.8149 (tm-30) REVERT: H 155 ARG cc_start: 0.5356 (mtp85) cc_final: 0.4725 (mtp180) REVERT: H 169 GLU cc_start: 0.8242 (tp30) cc_final: 0.7862 (tp30) REVERT: I 73 ASN cc_start: 0.9143 (m-40) cc_final: 0.8334 (m110) REVERT: I 74 TYR cc_start: 0.7996 (m-80) cc_final: 0.7593 (m-80) REVERT: I 75 TYR cc_start: 0.8722 (t80) cc_final: 0.7979 (t80) REVERT: I 77 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8185 (mt-10) REVERT: I 104 MET cc_start: 0.7931 (tpp) cc_final: 0.7708 (mmt) REVERT: I 140 ASP cc_start: 0.5357 (m-30) cc_final: 0.4878 (m-30) REVERT: J 63 MET cc_start: 0.8372 (tpp) cc_final: 0.7813 (tpp) REVERT: J 64 GLU cc_start: 0.8460 (mp0) cc_final: 0.8196 (pt0) REVERT: J 69 ASN cc_start: 0.8225 (t0) cc_final: 0.7787 (t0) REVERT: J 96 GLN cc_start: 0.8707 (mt0) cc_final: 0.8017 (mt0) REVERT: J 111 ARG cc_start: 0.8223 (mtp85) cc_final: 0.7836 (mtp85) REVERT: J 123 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8882 (pp) REVERT: J 127 TYR cc_start: 0.7907 (m-80) cc_final: 0.7579 (m-80) REVERT: K 2 ARG cc_start: 0.7277 (mtt90) cc_final: 0.7033 (mtt-85) REVERT: K 5 GLU cc_start: 0.8383 (tp30) cc_final: 0.8005 (tp30) REVERT: K 46 GLN cc_start: 0.7963 (tt0) cc_final: 0.7688 (tp-100) REVERT: K 47 LEU cc_start: 0.8546 (mt) cc_final: 0.8055 (mt) REVERT: K 97 THR cc_start: 0.7066 (p) cc_final: 0.5985 (p) REVERT: K 98 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6313 (mm-30) REVERT: L 20 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7890 (mt-10) REVERT: L 51 GLN cc_start: 0.9297 (mm110) cc_final: 0.9042 (mp10) REVERT: L 91 ARG cc_start: 0.8612 (mtm180) cc_final: 0.8363 (mtm110) REVERT: L 94 ARG cc_start: 0.9048 (ttt90) cc_final: 0.8135 (tpp-160) REVERT: L 102 TRP cc_start: 0.8321 (m-10) cc_final: 0.7941 (m-10) REVERT: M 2 MET cc_start: 0.8711 (tpp) cc_final: 0.8278 (tpp) REVERT: M 58 LEU cc_start: 0.9142 (mt) cc_final: 0.8645 (mt) REVERT: M 65 PHE cc_start: 0.7573 (t80) cc_final: 0.7111 (t80) REVERT: M 78 SER cc_start: 0.8638 (t) cc_final: 0.8169 (p) REVERT: M 87 ARG cc_start: 0.8204 (mpt90) cc_final: 0.7900 (mtp-110) REVERT: M 91 LEU cc_start: 0.8912 (mt) cc_final: 0.8578 (mt) REVERT: M 95 MET cc_start: 0.7077 (mmt) cc_final: 0.6431 (mmt) REVERT: M 117 GLN cc_start: 0.9175 (tm-30) cc_final: 0.8903 (tm-30) REVERT: M 128 VAL cc_start: 0.9003 (t) cc_final: 0.8732 (m) REVERT: N 27 ILE cc_start: 0.8677 (mp) cc_final: 0.8277 (tp) REVERT: N 31 GLN cc_start: 0.8613 (mp10) cc_final: 0.8394 (mp10) REVERT: N 32 ARG cc_start: 0.8943 (mmt-90) cc_final: 0.8312 (ttm-80) REVERT: N 45 MET cc_start: 0.8252 (ttm) cc_final: 0.7905 (tpp) REVERT: N 86 LEU cc_start: 0.8240 (tp) cc_final: 0.7960 (tp) REVERT: N 114 LYS cc_start: 0.7486 (mtmt) cc_final: 0.7107 (mttt) REVERT: O 56 HIS cc_start: 0.8403 (t-90) cc_final: 0.8004 (t-90) REVERT: O 88 MET cc_start: 0.9204 (mmm) cc_final: 0.8879 (mpp) REVERT: O 89 ARG cc_start: 0.7636 (OUTLIER) cc_final: 0.7397 (pmt-80) REVERT: P 36 ARG cc_start: 0.8185 (tpt170) cc_final: 0.7340 (mtm110) REVERT: P 86 LYS cc_start: 0.8605 (OUTLIER) cc_final: 0.8248 (ptpt) REVERT: Q 69 GLU cc_start: 0.7336 (mt-10) cc_final: 0.6645 (mp0) REVERT: Q 102 ASP cc_start: 0.7455 (m-30) cc_final: 0.7044 (m-30) REVERT: R 47 LEU cc_start: 0.8932 (mt) cc_final: 0.8681 (mt) REVERT: R 74 MET cc_start: 0.8172 (mmm) cc_final: 0.7821 (mmm) REVERT: S 3 GLN cc_start: 0.7669 (mt0) cc_final: 0.7415 (mt0) REVERT: S 11 LYS cc_start: 0.9566 (tppt) cc_final: 0.9207 (tptp) REVERT: S 15 LEU cc_start: 0.7434 (mm) cc_final: 0.7111 (tp) REVERT: S 74 ARG cc_start: 0.7527 (ttm-80) cc_final: 0.6518 (mtt-85) REVERT: S 88 MET cc_start: 0.8139 (mmm) cc_final: 0.7576 (mmm) REVERT: T 49 HIS cc_start: 0.8089 (m-70) cc_final: 0.7707 (m-70) REVERT: T 52 ARG cc_start: 0.8496 (ttm110) cc_final: 0.7884 (ttm-80) REVERT: T 57 ARG cc_start: 0.8523 (ttt-90) cc_final: 0.8221 (ptm-80) REVERT: T 61 GLN cc_start: 0.8617 (mm-40) cc_final: 0.8108 (mt0) REVERT: T 77 TYR cc_start: 0.8703 (t80) cc_final: 0.8241 (t80) REVERT: U 18 GLN cc_start: 0.8572 (tt0) cc_final: 0.8159 (tt0) REVERT: U 40 ASN cc_start: 0.9093 (m-40) cc_final: 0.8890 (m-40) REVERT: U 63 GLN cc_start: 0.8691 (mm-40) cc_final: 0.7833 (tp-100) REVERT: V 22 VAL cc_start: 0.7942 (t) cc_final: 0.7515 (p) REVERT: W 21 ASP cc_start: 0.8221 (t0) cc_final: 0.7868 (t70) REVERT: W 53 GLN cc_start: 0.8813 (mt0) cc_final: 0.8548 (tp40) REVERT: X 9 PHE cc_start: 0.7249 (t80) cc_final: 0.6830 (t80) REVERT: X 19 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8166 (mt-10) REVERT: X 69 LYS cc_start: 0.7836 (mttm) cc_final: 0.7083 (mtmt) REVERT: X 77 ARG cc_start: 0.8669 (mtm-85) cc_final: 0.7922 (ptp-170) REVERT: Y 20 ASN cc_start: 0.8853 (m-40) cc_final: 0.8564 (t0) REVERT: Y 26 MET cc_start: 0.8711 (ppp) cc_final: 0.8498 (ppp) REVERT: Y 35 TYR cc_start: 0.8280 (m-80) cc_final: 0.7948 (m-80) REVERT: Y 54 GLN cc_start: 0.9222 (tt0) cc_final: 0.8406 (tm-30) REVERT: Y 67 HIS cc_start: 0.7394 (t-90) cc_final: 0.7125 (t-170) REVERT: Z 37 TYR cc_start: 0.6449 (OUTLIER) cc_final: 0.6192 (m-80) REVERT: Z 54 ARG cc_start: 0.8391 (mtm180) cc_final: 0.8015 (mmm-85) REVERT: a 209 ILE cc_start: 0.6622 (OUTLIER) cc_final: 0.6417 (pt) REVERT: a 218 MET cc_start: 0.7875 (tmm) cc_final: 0.7335 (tpp) REVERT: 8 124 ARG cc_start: 0.8564 (tpt170) cc_final: 0.7908 (ttt180) REVERT: 8 261 MET cc_start: 0.5198 (ttt) cc_final: 0.4687 (ttt) REVERT: 8 369 MET cc_start: 0.6347 (ptp) cc_final: 0.5356 (ptp) outliers start: 375 outliers final: 255 residues processed: 1957 average time/residue: 1.3441 time to fit residues: 4486.1077 Evaluate side-chains 1922 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1656 time to evaluate : 6.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 32 LEU Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 29 ASP Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 91 TYR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 81 ASP Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 113 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 99 SER Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 18 ASN Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 39 ASP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 980 optimal weight: 20.0000 chunk 746 optimal weight: 20.0000 chunk 515 optimal weight: 6.9990 chunk 109 optimal weight: 7.9990 chunk 473 optimal weight: 5.9990 chunk 666 optimal weight: 10.0000 chunk 996 optimal weight: 10.0000 chunk 1054 optimal weight: 30.0000 chunk 520 optimal weight: 0.9990 chunk 944 optimal weight: 50.0000 chunk 284 optimal weight: 6.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 133 ASN c 49 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN d 62 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN e 62 GLN f 72 ASN g 20 ASN ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 33 HIS B 3 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 134 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 GLN ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 98 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.3734 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.084 165975 Z= 0.285 Angle : 0.671 10.925 247938 Z= 0.345 Chirality : 0.038 0.459 31665 Planarity : 0.005 0.070 13564 Dihedral : 23.261 176.850 82156 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 20.92 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.33 % Favored : 90.46 % Rotamer: Outliers : 6.98 % Allowed : 22.37 % Favored : 70.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.10), residues: 6259 helix: -0.80 (0.11), residues: 1961 sheet: -1.52 (0.15), residues: 1111 loop : -2.48 (0.10), residues: 3187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP G 103 HIS 0.009 0.001 HIS o 34 PHE 0.052 0.002 PHE K 78 TYR 0.025 0.002 TYR d 101 ARG 0.015 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2103 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1740 time to evaluate : 6.458 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: b 81 GLU cc_start: 0.7371 (mm-30) cc_final: 0.7152 (mm-30) REVERT: b 114 GLN cc_start: 0.8627 (tp40) cc_final: 0.8320 (tp-100) REVERT: b 161 VAL cc_start: 0.8185 (OUTLIER) cc_final: 0.7960 (t) REVERT: b 182 LYS cc_start: 0.9202 (mttt) cc_final: 0.8626 (mtpt) REVERT: b 212 TRP cc_start: 0.8601 (p90) cc_final: 0.8053 (p90) REVERT: b 224 MET cc_start: 0.8570 (mmt) cc_final: 0.8253 (mmm) REVERT: b 264 LYS cc_start: 0.8444 (ptpp) cc_final: 0.8161 (ptpt) REVERT: b 268 ARG cc_start: 0.8205 (tpp-160) cc_final: 0.7960 (mmt180) REVERT: c 89 GLU cc_start: 0.7959 (tp30) cc_final: 0.7238 (pp20) REVERT: c 90 PHE cc_start: 0.8446 (m-80) cc_final: 0.7710 (m-80) REVERT: c 128 ARG cc_start: 0.8251 (ttm170) cc_final: 0.7373 (ttt-90) REVERT: c 186 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8688 (mm) REVERT: d 9 GLN cc_start: 0.9220 (mt0) cc_final: 0.8754 (mp10) REVERT: d 60 TRP cc_start: 0.8305 (p90) cc_final: 0.7765 (p90) REVERT: d 115 GLN cc_start: 0.9019 (mm-40) cc_final: 0.8398 (pt0) REVERT: e 37 MET cc_start: 0.8083 (ttt) cc_final: 0.7530 (ttt) REVERT: e 96 TRP cc_start: 0.8391 (m100) cc_final: 0.8166 (m100) REVERT: e 119 LYS cc_start: 0.8994 (mttp) cc_final: 0.8501 (mmtm) REVERT: e 164 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8300 (mm-30) REVERT: f 82 PHE cc_start: 0.8510 (m-80) cc_final: 0.8234 (m-10) REVERT: f 94 ARG cc_start: 0.9167 (mpt180) cc_final: 0.8733 (mmt90) REVERT: f 123 GLU cc_start: 0.8558 (tp30) cc_final: 0.8253 (tp30) REVERT: f 136 ASP cc_start: 0.8641 (t0) cc_final: 0.8386 (t0) REVERT: f 140 ILE cc_start: 0.7851 (pt) cc_final: 0.7623 (tt) REVERT: f 151 ARG cc_start: 0.8480 (tpp-160) cc_final: 0.8151 (mmt90) REVERT: g 2 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8113 (mm-40) REVERT: g 42 LYS cc_start: 0.9411 (ptmm) cc_final: 0.8915 (ptmm) REVERT: g 46 PHE cc_start: 0.9420 (m-10) cc_final: 0.9058 (m-80) REVERT: h 7 ASP cc_start: 0.7544 (m-30) cc_final: 0.5783 (t0) REVERT: h 29 ASP cc_start: 0.4796 (OUTLIER) cc_final: 0.4535 (t70) REVERT: h 52 MET cc_start: -0.0833 (tpt) cc_final: -0.4510 (mtm) REVERT: h 77 VAL cc_start: 0.8856 (m) cc_final: 0.8473 (p) REVERT: i 116 MET cc_start: 0.6134 (tpp) cc_final: 0.5817 (tpt) REVERT: j 4 PHE cc_start: 0.8515 (t80) cc_final: 0.8240 (t80) REVERT: j 27 ARG cc_start: 0.8397 (mpt-90) cc_final: 0.6657 (mpt180) REVERT: j 90 GLU cc_start: 0.7942 (pm20) cc_final: 0.7207 (pm20) REVERT: j 103 ILE cc_start: 0.8740 (OUTLIER) cc_final: 0.8508 (tp) REVERT: j 106 LYS cc_start: 0.8686 (ttmt) cc_final: 0.8285 (tttt) REVERT: j 108 MET cc_start: 0.8677 (mtm) cc_final: 0.8456 (mtm) REVERT: j 123 LYS cc_start: 0.8765 (mmmt) cc_final: 0.8517 (mmtm) REVERT: j 130 HIS cc_start: 0.8313 (p90) cc_final: 0.8033 (p90) REVERT: k 1 MET cc_start: 0.7845 (tpp) cc_final: 0.7397 (tpp) REVERT: k 78 ARG cc_start: 0.8346 (ttm110) cc_final: 0.8025 (ttm110) REVERT: l 36 LYS cc_start: 0.9127 (ptpt) cc_final: 0.8872 (ptpp) REVERT: l 39 LYS cc_start: 0.8738 (mtpt) cc_final: 0.8446 (mppt) REVERT: l 51 GLU cc_start: 0.8808 (mp0) cc_final: 0.8587 (mp0) REVERT: l 67 THR cc_start: 0.9482 (m) cc_final: 0.9195 (p) REVERT: l 123 ARG cc_start: 0.7806 (ttm170) cc_final: 0.7390 (ptt180) REVERT: m 45 GLN cc_start: 0.8326 (mt0) cc_final: 0.8081 (pt0) REVERT: m 47 GLU cc_start: 0.9117 (tp30) cc_final: 0.8874 (tp30) REVERT: m 82 MET cc_start: 0.8713 (mmp) cc_final: 0.8355 (mmm) REVERT: m 106 ASP cc_start: 0.8594 (p0) cc_final: 0.8383 (p0) REVERT: n 40 LYS cc_start: 0.9034 (mttt) cc_final: 0.8778 (mttt) REVERT: n 62 ASN cc_start: 0.9102 (m110) cc_final: 0.8847 (m-40) REVERT: n 72 ASP cc_start: 0.8072 (t0) cc_final: 0.7422 (t0) REVERT: n 74 GLU cc_start: 0.8629 (tm-30) cc_final: 0.7996 (tm-30) REVERT: n 75 ILE cc_start: 0.9038 (mm) cc_final: 0.8468 (mm) REVERT: n 107 ASN cc_start: 0.8262 (t0) cc_final: 0.7923 (t0) REVERT: o 36 TYR cc_start: 0.8321 (m-80) cc_final: 0.8084 (m-80) REVERT: o 63 LYS cc_start: 0.9693 (mmtp) cc_final: 0.9050 (tmtt) REVERT: o 69 ASP cc_start: 0.8611 (OUTLIER) cc_final: 0.8348 (p0) REVERT: o 89 ASP cc_start: 0.8754 (p0) cc_final: 0.8399 (p0) REVERT: o 97 PHE cc_start: 0.8497 (m-80) cc_final: 0.8172 (m-80) REVERT: p 111 GLU cc_start: 0.8152 (tm-30) cc_final: 0.7750 (tm-30) REVERT: q 14 LYS cc_start: 0.8933 (mtpt) cc_final: 0.8577 (pptt) REVERT: q 44 TYR cc_start: 0.8161 (m-80) cc_final: 0.7943 (m-80) REVERT: q 46 TYR cc_start: 0.9093 (t80) cc_final: 0.8801 (t80) REVERT: q 58 GLN cc_start: 0.7880 (tp-100) cc_final: 0.7315 (tp-100) REVERT: q 60 TRP cc_start: 0.9008 (m-10) cc_final: 0.8477 (m-10) REVERT: q 90 ASP cc_start: 0.8285 (p0) cc_final: 0.8001 (p0) REVERT: r 13 ARG cc_start: 0.8601 (ttp80) cc_final: 0.8335 (ttp80) REVERT: r 31 GLU cc_start: 0.8677 (tp30) cc_final: 0.8250 (tp30) REVERT: r 60 LYS cc_start: 0.8902 (mtmm) cc_final: 0.8692 (pttp) REVERT: r 73 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8712 (mmpt) REVERT: s 11 ARG cc_start: 0.7996 (tpp-160) cc_final: 0.7398 (tpt90) REVERT: s 31 GLN cc_start: 0.8828 (tp-100) cc_final: 0.8489 (tp-100) REVERT: s 88 ARG cc_start: 0.8735 (mmm-85) cc_final: 0.8266 (mtp85) REVERT: t 1 MET cc_start: 0.2005 (OUTLIER) cc_final: 0.1610 (mtm) REVERT: t 56 GLU cc_start: 0.8974 (tp30) cc_final: 0.8414 (mm-30) REVERT: u 25 LYS cc_start: 0.9421 (mmmt) cc_final: 0.8184 (mmmm) REVERT: u 35 VAL cc_start: 0.9026 (m) cc_final: 0.8773 (p) REVERT: u 36 GLU cc_start: 0.7563 (pm20) cc_final: 0.7004 (pm20) REVERT: u 45 GLN cc_start: 0.8710 (tp40) cc_final: 0.8290 (tp40) REVERT: v 4 ILE cc_start: 0.8586 (mm) cc_final: 0.8301 (mm) REVERT: v 12 GLN cc_start: 0.8479 (mp10) cc_final: 0.8050 (mp-120) REVERT: v 19 ARG cc_start: 0.8358 (ttm170) cc_final: 0.8130 (ttp-110) REVERT: v 25 LYS cc_start: 0.7957 (mttt) cc_final: 0.7726 (mtpt) REVERT: v 46 LYS cc_start: 0.9297 (tptt) cc_final: 0.8930 (tptt) REVERT: v 50 MET cc_start: 0.8808 (mtt) cc_final: 0.8301 (mtt) REVERT: v 51 GLN cc_start: 0.7974 (tm-30) cc_final: 0.7698 (tm-30) REVERT: v 53 LYS cc_start: 0.8812 (mttt) cc_final: 0.8435 (mmmm) REVERT: v 59 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8604 (mt-10) REVERT: v 68 LYS cc_start: 0.8291 (mmmt) cc_final: 0.7971 (mmmt) REVERT: v 77 VAL cc_start: 0.8830 (m) cc_final: 0.8421 (m) REVERT: v 83 LYS cc_start: 0.8976 (mmtt) cc_final: 0.8737 (mmtp) REVERT: v 87 GLN cc_start: 0.9262 (OUTLIER) cc_final: 0.8504 (mm-40) REVERT: w 16 ARG cc_start: 0.8609 (mmt-90) cc_final: 0.7982 (mmt-90) REVERT: w 17 LEU cc_start: 0.8646 (mt) cc_final: 0.8358 (mm) REVERT: w 20 LYS cc_start: 0.8550 (mmtt) cc_final: 0.8285 (mmtt) REVERT: w 25 GLU cc_start: 0.8194 (tt0) cc_final: 0.7874 (mt-10) REVERT: w 58 LYS cc_start: 0.8706 (mttt) cc_final: 0.8505 (mttt) REVERT: x 15 ASN cc_start: 0.8686 (m-40) cc_final: 0.8323 (m110) REVERT: x 36 ARG cc_start: 0.8256 (ttp-170) cc_final: 0.7786 (ttp80) REVERT: x 40 GLU cc_start: 0.8385 (tp30) cc_final: 0.8082 (tp30) REVERT: x 43 LYS cc_start: 0.8865 (tppp) cc_final: 0.8312 (tppt) REVERT: x 64 ASP cc_start: 0.8227 (t70) cc_final: 0.8012 (t0) REVERT: y 19 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8930 (mm) REVERT: y 23 ARG cc_start: 0.7869 (mmt-90) cc_final: 0.7298 (mmp80) REVERT: y 24 GLU cc_start: 0.8513 (mt-10) cc_final: 0.7837 (mt-10) REVERT: y 28 LEU cc_start: 0.9124 (mt) cc_final: 0.8626 (mt) REVERT: y 31 GLN cc_start: 0.9021 (tp-100) cc_final: 0.8427 (tp-100) REVERT: y 38 GLN cc_start: 0.7413 (mm-40) cc_final: 0.7212 (mm-40) REVERT: y 39 GLN cc_start: 0.7651 (mt0) cc_final: 0.7074 (mm110) REVERT: y 49 ASP cc_start: 0.8774 (m-30) cc_final: 0.8195 (t70) REVERT: z 6 ILE cc_start: 0.8859 (OUTLIER) cc_final: 0.8620 (mp) REVERT: B 11 LYS cc_start: 0.8595 (tptm) cc_final: 0.8241 (tptt) REVERT: B 18 HIS cc_start: 0.7916 (m90) cc_final: 0.7585 (m-70) REVERT: B 33 SER cc_start: 0.8634 (m) cc_final: 0.8029 (t) REVERT: B 49 ARG cc_start: 0.8738 (mtp-110) cc_final: 0.8435 (ttm110) REVERT: C 9 LYS cc_start: 0.5976 (ttpt) cc_final: 0.5535 (ttpp) REVERT: D 14 ARG cc_start: 0.8842 (mmt90) cc_final: 0.8185 (mtt180) REVERT: E 34 LYS cc_start: 0.8742 (ptpt) cc_final: 0.8436 (ptpp) REVERT: F 1 MET cc_start: 0.6901 (ptm) cc_final: 0.6392 (ptp) REVERT: G 6 ARG cc_start: 0.9000 (mmm-85) cc_final: 0.8540 (mmp80) REVERT: G 8 MET cc_start: 0.8764 (ppp) cc_final: 0.8414 (ppp) REVERT: G 41 ASN cc_start: 0.8472 (m110) cc_final: 0.8192 (m-40) REVERT: G 53 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7272 (mm) REVERT: G 57 ASN cc_start: 0.8584 (t0) cc_final: 0.8189 (t0) REVERT: G 103 TRP cc_start: 0.7703 (t-100) cc_final: 0.7360 (t-100) REVERT: G 104 LYS cc_start: 0.8650 (pttt) cc_final: 0.8318 (pttm) REVERT: G 108 GLN cc_start: 0.8978 (mp10) cc_final: 0.8579 (mp10) REVERT: G 113 LEU cc_start: 0.8198 (tp) cc_final: 0.7868 (tt) REVERT: G 135 MET cc_start: 0.9148 (ptp) cc_final: 0.8907 (ptp) REVERT: G 138 ARG cc_start: 0.8695 (mtm110) cc_final: 0.8281 (ttt-90) REVERT: G 145 ASN cc_start: 0.8315 (m-40) cc_final: 0.8037 (m110) REVERT: H 5 HIS cc_start: 0.8146 (t-90) cc_final: 0.7877 (t-90) REVERT: H 7 ASN cc_start: 0.7918 (t0) cc_final: 0.7592 (t0) REVERT: H 22 PHE cc_start: 0.7679 (t80) cc_final: 0.6890 (t80) REVERT: H 58 ARG cc_start: 0.8510 (ttm110) cc_final: 0.8170 (ttm-80) REVERT: H 133 MET cc_start: 0.8139 (ptm) cc_final: 0.7563 (ptp) REVERT: H 151 GLU cc_start: 0.8544 (tp30) cc_final: 0.8301 (tp30) REVERT: H 155 ARG cc_start: 0.5603 (mtp85) cc_final: 0.4972 (mtp180) REVERT: H 169 GLU cc_start: 0.7952 (tp30) cc_final: 0.7679 (tp30) REVERT: I 73 ASN cc_start: 0.9033 (m-40) cc_final: 0.8137 (m110) REVERT: I 74 TYR cc_start: 0.7954 (m-80) cc_final: 0.7649 (m-80) REVERT: I 75 TYR cc_start: 0.8649 (t80) cc_final: 0.7923 (t80) REVERT: I 77 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8261 (mt-10) REVERT: I 82 LYS cc_start: 0.8138 (ptpt) cc_final: 0.7690 (ptmt) REVERT: I 104 MET cc_start: 0.7748 (tpp) cc_final: 0.7419 (mmt) REVERT: I 140 ASP cc_start: 0.5483 (m-30) cc_final: 0.4905 (m-30) REVERT: I 170 LEU cc_start: 0.4308 (OUTLIER) cc_final: 0.3991 (pp) REVERT: I 181 PHE cc_start: 0.8498 (t80) cc_final: 0.8191 (t80) REVERT: J 13 LYS cc_start: 0.8261 (ttmt) cc_final: 0.8049 (ttmt) REVERT: J 63 MET cc_start: 0.8419 (tpp) cc_final: 0.8033 (tpp) REVERT: J 69 ASN cc_start: 0.8285 (t0) cc_final: 0.7801 (t0) REVERT: J 70 MET cc_start: 0.8957 (OUTLIER) cc_final: 0.8668 (ttp) REVERT: J 96 GLN cc_start: 0.8734 (mt0) cc_final: 0.8015 (mt0) REVERT: J 111 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7846 (mtp-110) REVERT: J 144 GLU cc_start: 0.8363 (mm-30) cc_final: 0.8023 (mm-30) REVERT: K 5 GLU cc_start: 0.8418 (tp30) cc_final: 0.8043 (tp30) REVERT: K 21 MET cc_start: 0.8325 (tpp) cc_final: 0.7658 (tpp) REVERT: K 46 GLN cc_start: 0.7801 (tt0) cc_final: 0.7552 (tp-100) REVERT: K 47 LEU cc_start: 0.8431 (mt) cc_final: 0.8049 (mt) REVERT: K 98 GLU cc_start: 0.7224 (mm-30) cc_final: 0.6416 (mm-30) REVERT: L 20 GLU cc_start: 0.8342 (mt-10) cc_final: 0.8072 (mt-10) REVERT: L 91 ARG cc_start: 0.8650 (mtm180) cc_final: 0.8432 (mtm110) REVERT: L 94 ARG cc_start: 0.9058 (ttt90) cc_final: 0.8151 (tpp-160) REVERT: L 105 GLU cc_start: 0.7927 (tp30) cc_final: 0.7543 (pt0) REVERT: L 115 MET cc_start: 0.8805 (mmm) cc_final: 0.8589 (mmm) REVERT: M 2 MET cc_start: 0.8766 (tpp) cc_final: 0.8420 (tpp) REVERT: M 57 GLU cc_start: 0.8067 (tm-30) cc_final: 0.6547 (tp30) REVERT: M 58 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8588 (mt) REVERT: M 78 SER cc_start: 0.8395 (t) cc_final: 0.7830 (p) REVERT: M 87 ARG cc_start: 0.8285 (mpt90) cc_final: 0.7918 (mtp-110) REVERT: M 91 LEU cc_start: 0.8959 (mt) cc_final: 0.8463 (mt) REVERT: M 95 MET cc_start: 0.6848 (mmt) cc_final: 0.6190 (mmt) REVERT: M 116 ARG cc_start: 0.8622 (mtt180) cc_final: 0.8220 (mmt180) REVERT: M 117 GLN cc_start: 0.9185 (tm-30) cc_final: 0.8886 (tm-30) REVERT: M 128 VAL cc_start: 0.8988 (t) cc_final: 0.8745 (m) REVERT: N 27 ILE cc_start: 0.8699 (mp) cc_final: 0.8334 (tp) REVERT: N 55 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7570 (p0) REVERT: N 114 LYS cc_start: 0.7496 (mtmt) cc_final: 0.7087 (mtmt) REVERT: O 45 ARG cc_start: 0.7201 (OUTLIER) cc_final: 0.6975 (ttt90) REVERT: O 56 HIS cc_start: 0.8377 (t-90) cc_final: 0.8049 (t70) REVERT: O 88 MET cc_start: 0.9218 (mmm) cc_final: 0.8784 (mpp) REVERT: P 39 ASN cc_start: 0.9307 (OUTLIER) cc_final: 0.8761 (p0) REVERT: P 86 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8272 (ptpt) REVERT: Q 69 GLU cc_start: 0.7306 (mt-10) cc_final: 0.6653 (mp0) REVERT: Q 102 ASP cc_start: 0.7437 (m-30) cc_final: 0.6916 (m-30) REVERT: R 13 HIS cc_start: 0.8643 (m-70) cc_final: 0.8425 (m170) REVERT: R 22 TYR cc_start: 0.6680 (t80) cc_final: 0.6444 (t80) REVERT: R 47 LEU cc_start: 0.8938 (mt) cc_final: 0.8722 (mt) REVERT: R 74 MET cc_start: 0.8094 (mmm) cc_final: 0.7671 (mmm) REVERT: R 104 ASN cc_start: 0.7667 (t0) cc_final: 0.7022 (t0) REVERT: S 3 GLN cc_start: 0.7615 (mt0) cc_final: 0.7384 (mt0) REVERT: S 11 LYS cc_start: 0.9541 (tppt) cc_final: 0.9065 (tptp) REVERT: S 88 MET cc_start: 0.8178 (mmm) cc_final: 0.7638 (mmm) REVERT: S 91 GLU cc_start: 0.8531 (OUTLIER) cc_final: 0.8186 (mp0) REVERT: T 16 ARG cc_start: 0.7741 (mmt180) cc_final: 0.7523 (mmt180) REVERT: T 49 HIS cc_start: 0.7968 (m-70) cc_final: 0.7608 (m-70) REVERT: T 52 ARG cc_start: 0.8493 (ttm110) cc_final: 0.7632 (ttm110) REVERT: T 57 ARG cc_start: 0.8498 (ttt-90) cc_final: 0.8232 (ptm-80) REVERT: T 61 GLN cc_start: 0.8716 (mm-40) cc_final: 0.8175 (mt0) REVERT: T 77 TYR cc_start: 0.8826 (t80) cc_final: 0.8271 (t80) REVERT: U 16 PHE cc_start: 0.8174 (t80) cc_final: 0.7886 (t80) REVERT: U 18 GLN cc_start: 0.8584 (tt0) cc_final: 0.8310 (tt0) REVERT: U 63 GLN cc_start: 0.8759 (mm-40) cc_final: 0.7917 (tp-100) REVERT: V 22 VAL cc_start: 0.7942 (t) cc_final: 0.7538 (p) REVERT: W 21 ASP cc_start: 0.8201 (t0) cc_final: 0.7847 (t70) REVERT: W 49 LYS cc_start: 0.8549 (ttpp) cc_final: 0.8064 (tttp) REVERT: W 53 GLN cc_start: 0.8771 (mt0) cc_final: 0.8543 (tp40) REVERT: X 31 ARG cc_start: 0.8024 (tpt-90) cc_final: 0.7804 (tpt-90) REVERT: X 43 MET cc_start: 0.8707 (mpp) cc_final: 0.8411 (mpp) REVERT: X 69 LYS cc_start: 0.7860 (mttm) cc_final: 0.7010 (mtmt) REVERT: X 77 ARG cc_start: 0.8539 (mtm-85) cc_final: 0.8164 (ptp90) REVERT: Y 20 ASN cc_start: 0.8834 (m-40) cc_final: 0.8533 (t0) REVERT: Y 26 MET cc_start: 0.8705 (ppp) cc_final: 0.8454 (ppp) REVERT: Y 54 GLN cc_start: 0.9313 (tt0) cc_final: 0.8396 (tm-30) REVERT: Y 78 LEU cc_start: 0.9256 (mt) cc_final: 0.8639 (mm) REVERT: Z 54 ARG cc_start: 0.8399 (mtm180) cc_final: 0.8027 (mmm-85) REVERT: a 209 ILE cc_start: 0.6783 (OUTLIER) cc_final: 0.6410 (mm) REVERT: 8 124 ARG cc_start: 0.8623 (tpt170) cc_final: 0.7952 (ptm-80) REVERT: 8 369 MET cc_start: 0.6059 (ptp) cc_final: 0.5326 (ptp) outliers start: 363 outliers final: 261 residues processed: 1908 average time/residue: 1.3742 time to fit residues: 4476.3648 Evaluate side-chains 1949 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 1669 time to evaluate : 6.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 32 LEU Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 62 GLN Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 29 ASP Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 7 HIS Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 33 HIS Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 127 ARG Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain O residue 45 ARG Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU 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 58 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 179 LEU Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 878 optimal weight: 10.0000 chunk 598 optimal weight: 30.0000 chunk 15 optimal weight: 10.0000 chunk 785 optimal weight: 10.0000 chunk 435 optimal weight: 9.9990 chunk 899 optimal weight: 10.0000 chunk 728 optimal weight: 10.0000 chunk 1 optimal weight: 0.5980 chunk 538 optimal weight: 5.9990 chunk 946 optimal weight: 50.0000 chunk 266 optimal weight: 20.0000 overall best weight: 7.3192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 24 HIS ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 97 ASN ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 14 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN ** z 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 176 ASN ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 175 HIS ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 121 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 51 GLN ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN M 15 ASN O 64 GLN ** P 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 GLN T 36 ASN ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN Y 74 HIS a 47 ASN ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 356 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.4098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.104 165975 Z= 0.352 Angle : 0.730 12.944 247938 Z= 0.372 Chirality : 0.040 0.514 31665 Planarity : 0.006 0.085 13564 Dihedral : 23.398 178.553 82156 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 24.41 Ramachandran Plot: Outliers : 0.19 % Allowed : 10.61 % Favored : 89.20 % Rotamer: Outliers : 8.08 % Allowed : 23.08 % Favored : 68.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.10), residues: 6259 helix: -0.73 (0.11), residues: 1963 sheet: -1.50 (0.15), residues: 1131 loop : -2.45 (0.10), residues: 3165 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP L 102 HIS 0.033 0.002 HIS x 33 PHE 0.057 0.002 PHE K 78 TYR 0.028 0.002 TYR T 77 ARG 0.011 0.001 ARG v 79 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2121 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 1701 time to evaluate : 6.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 81 GLU cc_start: 0.7345 (mm-30) cc_final: 0.7134 (mm-30) REVERT: b 114 GLN cc_start: 0.8615 (tp40) cc_final: 0.8289 (tp-100) REVERT: b 161 VAL cc_start: 0.8101 (OUTLIER) cc_final: 0.7863 (t) REVERT: b 182 LYS cc_start: 0.9205 (mttt) cc_final: 0.8628 (mtpt) REVERT: b 200 MET cc_start: 0.8391 (mtm) cc_final: 0.8085 (mtm) REVERT: b 224 MET cc_start: 0.8614 (mmt) cc_final: 0.8285 (mmm) REVERT: b 264 LYS cc_start: 0.8495 (ptpp) cc_final: 0.8290 (ptpt) REVERT: c 89 GLU cc_start: 0.7957 (tp30) cc_final: 0.7201 (pp20) REVERT: c 90 PHE cc_start: 0.8405 (m-80) cc_final: 0.7668 (m-80) REVERT: c 128 ARG cc_start: 0.8239 (ttm170) cc_final: 0.7431 (ttt-90) REVERT: c 186 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8702 (mm) REVERT: d 9 GLN cc_start: 0.9229 (mt0) cc_final: 0.8763 (mp10) REVERT: d 60 TRP cc_start: 0.8263 (p90) cc_final: 0.7819 (p90) REVERT: d 115 GLN cc_start: 0.9030 (mm-40) cc_final: 0.8739 (mt0) REVERT: e 19 PHE cc_start: 0.8456 (m-80) cc_final: 0.8207 (m-80) REVERT: e 35 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8203 (pp) REVERT: e 37 MET cc_start: 0.8372 (ttt) cc_final: 0.7960 (ttt) REVERT: e 46 LYS cc_start: 0.9169 (mmmt) cc_final: 0.8404 (mmpt) REVERT: e 65 LEU cc_start: 0.6882 (tp) cc_final: 0.6494 (tt) REVERT: e 68 LYS cc_start: 0.8678 (mmmt) cc_final: 0.8403 (mmmt) REVERT: e 77 LYS cc_start: 0.9565 (OUTLIER) cc_final: 0.9319 (mmtm) REVERT: e 82 TYR cc_start: 0.8199 (t80) cc_final: 0.7734 (t80) REVERT: e 119 LYS cc_start: 0.8984 (mttp) cc_final: 0.8560 (mmtm) REVERT: e 139 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8246 (pt0) REVERT: e 174 PHE cc_start: 0.7721 (m-80) cc_final: 0.6799 (m-10) REVERT: f 114 HIS cc_start: 0.9086 (t70) cc_final: 0.8675 (t70) REVERT: f 140 ILE cc_start: 0.7829 (pt) cc_final: 0.7610 (tt) REVERT: f 151 ARG cc_start: 0.8533 (tpp-160) cc_final: 0.8307 (ttm170) REVERT: f 162 ARG cc_start: 0.8894 (ptp-170) cc_final: 0.8690 (mtp180) REVERT: g 42 LYS cc_start: 0.9428 (ptmm) cc_final: 0.8940 (ptmm) REVERT: g 43 ASN cc_start: 0.8708 (m110) cc_final: 0.8466 (m-40) REVERT: g 46 PHE cc_start: 0.9419 (m-10) cc_final: 0.9053 (m-80) REVERT: h 7 ASP cc_start: 0.7551 (m-30) cc_final: 0.5770 (t0) REVERT: h 29 ASP cc_start: 0.4981 (OUTLIER) cc_final: 0.4712 (t70) REVERT: h 38 MET cc_start: 0.8465 (mtt) cc_final: 0.8239 (mtt) REVERT: h 52 MET cc_start: 0.0364 (tpt) cc_final: -0.3861 (mtm) REVERT: h 77 VAL cc_start: 0.8751 (m) cc_final: 0.8347 (p) REVERT: i 116 MET cc_start: 0.6496 (tpp) cc_final: 0.6153 (tpt) REVERT: j 27 ARG cc_start: 0.8501 (mpt-90) cc_final: 0.8109 (mmt-90) REVERT: j 90 GLU cc_start: 0.7995 (pm20) cc_final: 0.7294 (pm20) REVERT: j 103 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8483 (tp) REVERT: j 106 LYS cc_start: 0.8711 (ttmt) cc_final: 0.8287 (tttt) REVERT: j 108 MET cc_start: 0.8699 (mtm) cc_final: 0.8436 (mtm) REVERT: j 130 HIS cc_start: 0.8339 (p90) cc_final: 0.8089 (p90) REVERT: j 138 GLN cc_start: 0.8690 (pm20) cc_final: 0.8414 (pm20) REVERT: k 1 MET cc_start: 0.7929 (tpp) cc_final: 0.7425 (tpp) REVERT: k 53 LYS cc_start: 0.8514 (mmtm) cc_final: 0.8086 (mmmt) REVERT: k 98 ARG cc_start: 0.6944 (ttp-170) cc_final: 0.6591 (ttp-170) REVERT: l 36 LYS cc_start: 0.9118 (ptpt) cc_final: 0.8894 (ptpp) REVERT: l 39 LYS cc_start: 0.8811 (mtpt) cc_final: 0.8529 (mppt) REVERT: l 123 ARG cc_start: 0.7792 (ttm170) cc_final: 0.7407 (mtm110) REVERT: m 18 ARG cc_start: 0.8605 (mtp-110) cc_final: 0.7771 (mtp180) REVERT: m 47 GLU cc_start: 0.9164 (tp30) cc_final: 0.8934 (tp30) REVERT: m 82 MET cc_start: 0.8796 (mmp) cc_final: 0.8425 (mmm) REVERT: n 40 LYS cc_start: 0.9072 (mttt) cc_final: 0.8817 (mttt) REVERT: n 62 ASN cc_start: 0.9133 (m110) cc_final: 0.8833 (m-40) REVERT: n 72 ASP cc_start: 0.8157 (t0) cc_final: 0.7469 (t0) REVERT: n 74 GLU cc_start: 0.8644 (tm-30) cc_final: 0.8106 (tm-30) REVERT: n 75 ILE cc_start: 0.9072 (mm) cc_final: 0.8512 (mm) REVERT: n 107 ASN cc_start: 0.8326 (t0) cc_final: 0.7936 (t0) REVERT: o 38 GLN cc_start: 0.8180 (tt0) cc_final: 0.7674 (tt0) REVERT: o 63 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9046 (tmtt) REVERT: o 69 ASP cc_start: 0.8597 (OUTLIER) cc_final: 0.8348 (p0) REVERT: o 89 ASP cc_start: 0.8770 (p0) cc_final: 0.8362 (p0) REVERT: o 97 PHE cc_start: 0.8558 (m-80) cc_final: 0.8184 (m-80) REVERT: q 14 LYS cc_start: 0.8954 (mtpt) cc_final: 0.8582 (pptt) REVERT: q 29 ARG cc_start: 0.8066 (mtt90) cc_final: 0.7488 (mtp85) REVERT: q 46 TYR cc_start: 0.9130 (t80) cc_final: 0.8860 (t80) REVERT: q 58 GLN cc_start: 0.7946 (tp-100) cc_final: 0.7356 (tp-100) REVERT: q 60 TRP cc_start: 0.9005 (m-10) cc_final: 0.8434 (m-10) REVERT: q 90 ASP cc_start: 0.8262 (p0) cc_final: 0.8045 (p0) REVERT: r 13 ARG cc_start: 0.8660 (ttp80) cc_final: 0.8443 (ttp80) REVERT: r 21 ARG cc_start: 0.8819 (ttm170) cc_final: 0.8536 (ttm170) REVERT: r 31 GLU cc_start: 0.8722 (tp30) cc_final: 0.8194 (tp30) REVERT: r 34 GLU cc_start: 0.8910 (mp0) cc_final: 0.8669 (mp0) REVERT: r 60 LYS cc_start: 0.8936 (mtmm) cc_final: 0.8701 (pttp) REVERT: s 31 GLN cc_start: 0.8863 (tp-100) cc_final: 0.8514 (tp-100) REVERT: s 78 GLU cc_start: 0.7282 (tp30) cc_final: 0.7015 (tp30) REVERT: s 88 ARG cc_start: 0.8634 (mmm-85) cc_final: 0.8154 (mmm-85) REVERT: t 1 MET cc_start: 0.2612 (OUTLIER) cc_final: 0.2112 (mtm) REVERT: t 56 GLU cc_start: 0.8958 (tp30) cc_final: 0.8380 (mm-30) REVERT: u 25 LYS cc_start: 0.9428 (mmmt) cc_final: 0.8035 (mmmm) REVERT: u 35 VAL cc_start: 0.9072 (m) cc_final: 0.8772 (p) REVERT: u 36 GLU cc_start: 0.7598 (pm20) cc_final: 0.7021 (pm20) REVERT: u 45 GLN cc_start: 0.8783 (tp40) cc_final: 0.8343 (tp40) REVERT: v 4 ILE cc_start: 0.8568 (mm) cc_final: 0.8217 (mm) REVERT: v 12 GLN cc_start: 0.8726 (mp10) cc_final: 0.8254 (mp-120) REVERT: v 19 ARG cc_start: 0.8417 (ttm170) cc_final: 0.8180 (ttp-110) REVERT: v 46 LYS cc_start: 0.9284 (tptt) cc_final: 0.8817 (tptt) REVERT: v 50 MET cc_start: 0.8871 (mtt) cc_final: 0.8132 (mtt) REVERT: v 51 GLN cc_start: 0.8095 (tm-30) cc_final: 0.7760 (tm-30) REVERT: v 53 LYS cc_start: 0.8789 (mttt) cc_final: 0.8544 (mmmm) REVERT: v 59 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8465 (mt-10) REVERT: v 68 LYS cc_start: 0.8320 (mmmt) cc_final: 0.8006 (mmmt) REVERT: v 77 VAL cc_start: 0.8744 (m) cc_final: 0.8456 (m) REVERT: v 83 LYS cc_start: 0.9029 (mmtt) cc_final: 0.8780 (mmtp) REVERT: v 87 GLN cc_start: 0.9306 (OUTLIER) cc_final: 0.8636 (mm-40) REVERT: w 17 LEU cc_start: 0.8663 (mt) cc_final: 0.8366 (mm) REVERT: w 20 LYS cc_start: 0.8429 (mmtt) cc_final: 0.8133 (mmtt) REVERT: w 66 GLU cc_start: 0.7609 (mp0) cc_final: 0.7334 (mp0) REVERT: x 15 ASN cc_start: 0.8710 (m-40) cc_final: 0.8390 (m110) REVERT: x 36 ARG cc_start: 0.8143 (ttp-170) cc_final: 0.7730 (ttp80) REVERT: x 40 GLU cc_start: 0.8441 (tp30) cc_final: 0.8121 (tp30) REVERT: x 43 LYS cc_start: 0.8894 (tppp) cc_final: 0.8298 (tppt) REVERT: x 60 LYS cc_start: 0.8960 (mtpp) cc_final: 0.8620 (ttmt) REVERT: x 64 ASP cc_start: 0.8224 (t70) cc_final: 0.7973 (t0) REVERT: y 24 GLU cc_start: 0.8551 (mt-10) cc_final: 0.7867 (mt-10) REVERT: y 28 LEU cc_start: 0.9154 (mt) cc_final: 0.8593 (mt) REVERT: y 30 MET cc_start: 0.9355 (mmp) cc_final: 0.8701 (ptt) REVERT: y 39 GLN cc_start: 0.7678 (mt0) cc_final: 0.7070 (mm-40) REVERT: y 49 ASP cc_start: 0.8866 (m-30) cc_final: 0.8208 (t70) REVERT: B 11 LYS cc_start: 0.8668 (tptm) cc_final: 0.8222 (tptt) REVERT: B 18 HIS cc_start: 0.8168 (m90) cc_final: 0.7759 (m90) REVERT: B 33 SER cc_start: 0.8280 (m) cc_final: 0.7807 (t) REVERT: C 9 LYS cc_start: 0.5864 (ttpt) cc_final: 0.5418 (ttpp) REVERT: D 14 ARG cc_start: 0.8748 (mmt90) cc_final: 0.8219 (mtt180) REVERT: E 34 LYS cc_start: 0.8825 (ptpt) cc_final: 0.8535 (ptpp) REVERT: F 1 MET cc_start: 0.6921 (ptm) cc_final: 0.6424 (ptp) REVERT: G 6 ARG cc_start: 0.8987 (mmm-85) cc_final: 0.8684 (mmp80) REVERT: G 41 ASN cc_start: 0.8550 (m110) cc_final: 0.8251 (m-40) REVERT: G 53 LEU cc_start: 0.7683 (OUTLIER) cc_final: 0.7206 (mm) REVERT: G 57 ASN cc_start: 0.8599 (t0) cc_final: 0.8269 (t0) REVERT: G 108 GLN cc_start: 0.8989 (mp10) cc_final: 0.8564 (mp10) REVERT: G 135 MET cc_start: 0.9116 (ptp) cc_final: 0.8866 (ptp) REVERT: G 138 ARG cc_start: 0.8724 (mtm110) cc_final: 0.8199 (ttp80) REVERT: G 144 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.8152 (mm-30) REVERT: G 145 ASN cc_start: 0.8526 (m-40) cc_final: 0.8252 (m-40) REVERT: G 167 HIS cc_start: 0.8751 (t-170) cc_final: 0.8330 (t-90) REVERT: H 5 HIS cc_start: 0.7768 (t-90) cc_final: 0.7502 (t-90) REVERT: H 22 PHE cc_start: 0.7609 (t80) cc_final: 0.6654 (t80) REVERT: H 33 ASP cc_start: 0.8488 (OUTLIER) cc_final: 0.8162 (m-30) REVERT: H 58 ARG cc_start: 0.8511 (ttm110) cc_final: 0.8210 (ttm110) REVERT: H 133 MET cc_start: 0.8129 (ptm) cc_final: 0.7572 (ptp) REVERT: H 139 ASN cc_start: 0.8826 (t0) cc_final: 0.8621 (t0) REVERT: H 151 GLU cc_start: 0.8536 (tp30) cc_final: 0.8200 (tp30) REVERT: H 155 ARG cc_start: 0.5702 (mtp85) cc_final: 0.4974 (mtp180) REVERT: H 169 GLU cc_start: 0.7971 (tp30) cc_final: 0.7686 (tp30) REVERT: H 195 ILE cc_start: 0.8618 (mt) cc_final: 0.8331 (mt) REVERT: I 58 GLN cc_start: 0.7411 (mm110) cc_final: 0.6404 (mm110) REVERT: I 74 TYR cc_start: 0.7635 (m-80) cc_final: 0.7273 (m-80) REVERT: I 75 TYR cc_start: 0.8650 (t80) cc_final: 0.8011 (t80) REVERT: I 77 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8231 (mt-10) REVERT: I 140 ASP cc_start: 0.5538 (m-30) cc_final: 0.4985 (m-30) REVERT: I 170 LEU cc_start: 0.4621 (OUTLIER) cc_final: 0.4355 (pp) REVERT: I 181 PHE cc_start: 0.8577 (t80) cc_final: 0.8316 (t80) REVERT: J 64 GLU cc_start: 0.8367 (mp0) cc_final: 0.7935 (pt0) REVERT: J 69 ASN cc_start: 0.8260 (t0) cc_final: 0.7792 (t0) REVERT: J 96 GLN cc_start: 0.8762 (mt0) cc_final: 0.8081 (mt0) REVERT: J 111 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7696 (mtp-110) REVERT: J 144 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8058 (mm-30) REVERT: K 5 GLU cc_start: 0.8440 (tp30) cc_final: 0.8040 (tp30) REVERT: K 21 MET cc_start: 0.8478 (tpp) cc_final: 0.7814 (tpp) REVERT: K 46 GLN cc_start: 0.7843 (tt0) cc_final: 0.7625 (tp-100) REVERT: K 47 LEU cc_start: 0.8527 (mt) cc_final: 0.8100 (mt) REVERT: K 51 ILE cc_start: 0.8827 (OUTLIER) cc_final: 0.8562 (mt) REVERT: K 98 GLU cc_start: 0.7060 (mm-30) cc_final: 0.6328 (mm-30) REVERT: L 20 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8184 (mt-10) REVERT: L 94 ARG cc_start: 0.9060 (ttt90) cc_final: 0.8147 (tpp-160) REVERT: L 105 GLU cc_start: 0.7939 (tp30) cc_final: 0.7513 (pt0) REVERT: L 143 MET cc_start: 0.8993 (tpp) cc_final: 0.8488 (mmp) REVERT: M 2 MET cc_start: 0.8739 (tpp) cc_final: 0.8536 (tpp) REVERT: M 3 GLN cc_start: 0.8785 (OUTLIER) cc_final: 0.8530 (mm-40) REVERT: M 26 MET cc_start: 0.8009 (pmm) cc_final: 0.7502 (pmm) REVERT: M 58 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8751 (mt) REVERT: M 78 SER cc_start: 0.8664 (t) cc_final: 0.7677 (p) REVERT: M 87 ARG cc_start: 0.8309 (mpt90) cc_final: 0.7922 (mtp-110) REVERT: M 91 LEU cc_start: 0.8980 (mt) cc_final: 0.8510 (mt) REVERT: M 95 MET cc_start: 0.6992 (mmt) cc_final: 0.6369 (mmp) REVERT: M 116 ARG cc_start: 0.8364 (mtt180) cc_final: 0.8096 (mmt180) REVERT: N 27 ILE cc_start: 0.8704 (mp) cc_final: 0.8311 (tp) REVERT: N 113 LYS cc_start: 0.7704 (tttm) cc_final: 0.7199 (tptp) REVERT: N 114 LYS cc_start: 0.7506 (mtmt) cc_final: 0.7246 (mtmt) REVERT: O 45 ARG cc_start: 0.7189 (ttm-80) cc_final: 0.6936 (ttt90) REVERT: O 56 HIS cc_start: 0.8381 (t-90) cc_final: 0.7931 (t70) REVERT: O 88 MET cc_start: 0.9232 (mmm) cc_final: 0.8920 (mpp) REVERT: P 55 ARG cc_start: 0.7575 (mtm-85) cc_final: 0.7136 (mmm160) REVERT: P 86 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8297 (ptpt) REVERT: P 92 ARG cc_start: 0.8058 (OUTLIER) cc_final: 0.7667 (ttp80) REVERT: Q 55 ARG cc_start: 0.8413 (tpp80) cc_final: 0.7857 (ttm110) REVERT: Q 69 GLU cc_start: 0.7383 (mt-10) cc_final: 0.6740 (mp0) REVERT: Q 102 ASP cc_start: 0.7600 (m-30) cc_final: 0.7021 (m-30) REVERT: R 47 LEU cc_start: 0.8825 (mt) cc_final: 0.8619 (mt) REVERT: R 49 GLU cc_start: 0.8978 (tp30) cc_final: 0.8732 (tp30) REVERT: R 100 ARG cc_start: 0.8108 (mmm160) cc_final: 0.7880 (mmm160) REVERT: R 104 ASN cc_start: 0.7915 (t0) cc_final: 0.7153 (t0) REVERT: S 3 GLN cc_start: 0.7682 (mt0) cc_final: 0.7409 (mt0) REVERT: S 11 LYS cc_start: 0.9545 (tppt) cc_final: 0.9056 (tptp) REVERT: S 74 ARG cc_start: 0.7573 (ttm-80) cc_final: 0.6530 (mtt-85) REVERT: S 88 MET cc_start: 0.8146 (mmm) cc_final: 0.7864 (mmm) REVERT: S 91 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.8224 (mp0) REVERT: T 16 ARG cc_start: 0.7649 (mmt180) cc_final: 0.7252 (mmt180) REVERT: T 49 HIS cc_start: 0.8010 (m-70) cc_final: 0.7643 (m-70) REVERT: T 52 ARG cc_start: 0.8483 (ttm110) cc_final: 0.7830 (ttm-80) REVERT: T 57 ARG cc_start: 0.8584 (ttt-90) cc_final: 0.8381 (ptm-80) REVERT: T 61 GLN cc_start: 0.8710 (mm-40) cc_final: 0.8171 (mt0) REVERT: T 70 LYS cc_start: 0.9317 (tptt) cc_final: 0.9057 (tptt) REVERT: T 77 TYR cc_start: 0.8621 (t80) cc_final: 0.8173 (t80) REVERT: T 79 GLN cc_start: 0.8760 (tp-100) cc_final: 0.8547 (tp-100) REVERT: T 88 ARG cc_start: 0.5473 (mmt-90) cc_final: 0.5101 (tpt90) REVERT: U 18 GLN cc_start: 0.8600 (tt0) cc_final: 0.8310 (tt0) REVERT: U 40 ASN cc_start: 0.8881 (m-40) cc_final: 0.8575 (m-40) REVERT: V 16 MET cc_start: 0.8758 (tpp) cc_final: 0.8385 (tpp) REVERT: V 22 VAL cc_start: 0.7941 (t) cc_final: 0.7546 (p) REVERT: V 39 ARG cc_start: 0.8980 (tpp80) cc_final: 0.8461 (mmt-90) REVERT: W 21 ASP cc_start: 0.8230 (t0) cc_final: 0.7861 (t70) REVERT: W 49 LYS cc_start: 0.8554 (ttpp) cc_final: 0.8043 (tttp) REVERT: W 53 GLN cc_start: 0.8804 (mt0) cc_final: 0.8585 (tp40) REVERT: X 19 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8090 (mp0) REVERT: X 69 LYS cc_start: 0.7934 (mttm) cc_final: 0.7006 (mtmt) REVERT: X 77 ARG cc_start: 0.8562 (mtm-85) cc_final: 0.7653 (ptp-170) REVERT: Y 20 ASN cc_start: 0.8845 (m-40) cc_final: 0.8560 (t0) REVERT: Y 26 MET cc_start: 0.8726 (ppp) cc_final: 0.8443 (ppp) REVERT: Y 35 TYR cc_start: 0.8318 (m-80) cc_final: 0.8113 (m-80) REVERT: Y 51 ASN cc_start: 0.9225 (m-40) cc_final: 0.9000 (m110) REVERT: Y 54 GLN cc_start: 0.9371 (tt0) cc_final: 0.8528 (tm-30) REVERT: Y 78 LEU cc_start: 0.8985 (mt) cc_final: 0.8733 (mm) REVERT: Y 85 LEU cc_start: 0.8207 (mt) cc_final: 0.7896 (pp) REVERT: Z 54 ARG cc_start: 0.8379 (mtm180) cc_final: 0.8017 (mmm-85) REVERT: a 209 ILE cc_start: 0.7060 (OUTLIER) cc_final: 0.6703 (mm) REVERT: a 218 MET cc_start: 0.8089 (tpp) cc_final: 0.7799 (tpp) REVERT: 8 20 HIS cc_start: 0.8682 (t70) cc_final: 0.8462 (t-90) REVERT: 8 124 ARG cc_start: 0.8652 (tpt170) cc_final: 0.7941 (ptm-80) REVERT: 8 261 MET cc_start: 0.5529 (ttt) cc_final: 0.5094 (ttt) outliers start: 420 outliers final: 320 residues processed: 1906 average time/residue: 1.3660 time to fit residues: 4448.8111 Evaluate side-chains 1960 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1620 time to evaluate : 6.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 134 LEU Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 29 ASP Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 100 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 113 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 99 SER Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 11 LYS Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 144 GLU Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 127 ARG Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 3 GLN Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 65 PHE Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 88 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 200 LYS Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 354 optimal weight: 6.9990 chunk 949 optimal weight: 50.0000 chunk 208 optimal weight: 7.9990 chunk 619 optimal weight: 20.0000 chunk 260 optimal weight: 2.9990 chunk 1055 optimal weight: 40.0000 chunk 876 optimal weight: 10.0000 chunk 488 optimal weight: 6.9990 chunk 87 optimal weight: 10.0000 chunk 349 optimal weight: 30.0000 chunk 554 optimal weight: 20.0000 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 128 ASN ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 33 HIS y 36 GLN D 6 GLN ** E 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 175 HIS ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 ASN T 34 GLN ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 356 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.4412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.099 165975 Z= 0.336 Angle : 0.716 16.086 247938 Z= 0.365 Chirality : 0.040 0.389 31665 Planarity : 0.006 0.085 13564 Dihedral : 23.506 179.175 82156 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 24.12 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.18 % Favored : 89.65 % Rotamer: Outliers : 8.21 % Allowed : 24.48 % Favored : 67.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.10), residues: 6259 helix: -0.61 (0.11), residues: 1957 sheet: -1.46 (0.16), residues: 1072 loop : -2.39 (0.10), residues: 3230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.003 TRP L 102 HIS 0.020 0.002 HIS Y 67 PHE 0.047 0.002 PHE K 78 TYR 0.039 0.002 TYR g 25 ARG 0.012 0.001 ARG x 73 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2126 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 1699 time to evaluate : 6.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 114 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.8266 (tp-100) REVERT: b 161 VAL cc_start: 0.8078 (OUTLIER) cc_final: 0.7851 (t) REVERT: b 182 LYS cc_start: 0.9136 (mttt) cc_final: 0.8601 (mtpt) REVERT: b 224 MET cc_start: 0.8593 (mmt) cc_final: 0.8273 (mmm) REVERT: b 264 LYS cc_start: 0.8548 (ptpp) cc_final: 0.8343 (ptpt) REVERT: b 268 ARG cc_start: 0.8052 (tpp-160) cc_final: 0.7760 (mmt180) REVERT: c 1 MET cc_start: 0.7494 (OUTLIER) cc_final: 0.7244 (ptt) REVERT: c 89 GLU cc_start: 0.7868 (tp30) cc_final: 0.7377 (pp20) REVERT: c 128 ARG cc_start: 0.8203 (ttm170) cc_final: 0.7363 (ttt-90) REVERT: c 164 GLN cc_start: 0.8390 (tp-100) cc_final: 0.8022 (tp-100) REVERT: c 173 GLN cc_start: 0.8547 (pm20) cc_final: 0.8160 (pm20) REVERT: c 186 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8681 (mm) REVERT: d 9 GLN cc_start: 0.9247 (mt0) cc_final: 0.8741 (mp10) REVERT: d 60 TRP cc_start: 0.8380 (p90) cc_final: 0.7894 (p90) REVERT: d 62 GLN cc_start: 0.7830 (tp40) cc_final: 0.7535 (tp40) REVERT: d 115 GLN cc_start: 0.9037 (mm-40) cc_final: 0.8772 (mt0) REVERT: e 19 PHE cc_start: 0.8350 (m-80) cc_final: 0.8146 (m-80) REVERT: e 35 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8204 (pp) REVERT: e 37 MET cc_start: 0.8363 (ttt) cc_final: 0.7986 (ttt) REVERT: e 65 LEU cc_start: 0.6794 (tp) cc_final: 0.6425 (tt) REVERT: e 77 LYS cc_start: 0.9529 (OUTLIER) cc_final: 0.9276 (mmtm) REVERT: e 82 TYR cc_start: 0.8187 (t80) cc_final: 0.7591 (t80) REVERT: e 119 LYS cc_start: 0.9004 (mttp) cc_final: 0.8532 (mmtm) REVERT: e 139 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8405 (pt0) REVERT: e 174 PHE cc_start: 0.7579 (m-80) cc_final: 0.6724 (m-10) REVERT: f 68 ARG cc_start: 0.8624 (tpt90) cc_final: 0.8388 (tpt90) REVERT: f 82 PHE cc_start: 0.8578 (m-80) cc_final: 0.8285 (m-10) REVERT: f 114 HIS cc_start: 0.9062 (t70) cc_final: 0.8613 (t70) REVERT: f 123 GLU cc_start: 0.8577 (tp30) cc_final: 0.8263 (tp30) REVERT: f 140 ILE cc_start: 0.7883 (pt) cc_final: 0.7647 (tt) REVERT: f 151 ARG cc_start: 0.8571 (tpp-160) cc_final: 0.8347 (ttm170) REVERT: f 162 ARG cc_start: 0.8911 (ptp-170) cc_final: 0.8700 (mtp180) REVERT: g 7 ASP cc_start: 0.8525 (t0) cc_final: 0.8108 (t0) REVERT: g 8 LYS cc_start: 0.8346 (tppt) cc_final: 0.7943 (tppt) REVERT: g 42 LYS cc_start: 0.9446 (ptmm) cc_final: 0.8980 (ptmm) REVERT: g 46 PHE cc_start: 0.9427 (m-10) cc_final: 0.9047 (m-80) REVERT: h 38 MET cc_start: 0.8437 (mtt) cc_final: 0.8173 (mtt) REVERT: h 52 MET cc_start: 0.0594 (tpt) cc_final: -0.3827 (mtm) REVERT: h 77 VAL cc_start: 0.8662 (m) cc_final: 0.8182 (p) REVERT: i 16 MET cc_start: 0.6507 (ppp) cc_final: 0.6279 (ppp) REVERT: i 116 MET cc_start: 0.6612 (tpp) cc_final: 0.6239 (tpt) REVERT: j 27 ARG cc_start: 0.8462 (mpt-90) cc_final: 0.6703 (mpt180) REVERT: j 90 GLU cc_start: 0.7978 (pm20) cc_final: 0.7284 (pm20) REVERT: j 95 ARG cc_start: 0.8726 (mtp-110) cc_final: 0.8513 (mtp-110) REVERT: j 106 LYS cc_start: 0.8673 (ttmt) cc_final: 0.8242 (tttt) REVERT: j 108 MET cc_start: 0.8666 (mtm) cc_final: 0.8392 (mtm) REVERT: j 123 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8475 (mmtm) REVERT: j 130 HIS cc_start: 0.8408 (p90) cc_final: 0.8136 (p90) REVERT: j 138 GLN cc_start: 0.8703 (pm20) cc_final: 0.8354 (pm20) REVERT: k 1 MET cc_start: 0.7997 (tpp) cc_final: 0.7554 (tpp) REVERT: k 53 LYS cc_start: 0.8385 (mmtm) cc_final: 0.8139 (mmmt) REVERT: k 78 ARG cc_start: 0.8261 (ttm110) cc_final: 0.7838 (ttm110) REVERT: l 36 LYS cc_start: 0.9090 (ptpt) cc_final: 0.8885 (ptpp) REVERT: l 39 LYS cc_start: 0.8750 (mtpt) cc_final: 0.8481 (mppt) REVERT: l 123 ARG cc_start: 0.7869 (ttm170) cc_final: 0.7358 (ptt180) REVERT: m 1 MET cc_start: 0.7075 (tpp) cc_final: 0.6684 (tpp) REVERT: m 47 GLU cc_start: 0.9188 (tp30) cc_final: 0.8980 (tp30) REVERT: m 82 MET cc_start: 0.8725 (mmp) cc_final: 0.8346 (mmm) REVERT: n 62 ASN cc_start: 0.9150 (m110) cc_final: 0.8853 (m-40) REVERT: n 72 ASP cc_start: 0.8153 (t0) cc_final: 0.7462 (t0) REVERT: n 74 GLU cc_start: 0.8728 (tm-30) cc_final: 0.8195 (tm-30) REVERT: n 75 ILE cc_start: 0.9069 (mm) cc_final: 0.8513 (mm) REVERT: n 107 ASN cc_start: 0.8208 (t0) cc_final: 0.7831 (t0) REVERT: o 63 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9014 (tmtt) REVERT: o 69 ASP cc_start: 0.8539 (OUTLIER) cc_final: 0.8228 (p0) REVERT: o 89 ASP cc_start: 0.8743 (p0) cc_final: 0.8357 (p0) REVERT: o 97 PHE cc_start: 0.8602 (m-80) cc_final: 0.8232 (m-80) REVERT: p 8 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8260 (mm-30) REVERT: p 24 THR cc_start: 0.8655 (m) cc_final: 0.8319 (p) REVERT: p 40 GLN cc_start: 0.8452 (OUTLIER) cc_final: 0.7996 (pt0) REVERT: p 70 GLU cc_start: 0.7590 (tt0) cc_final: 0.7382 (tt0) REVERT: q 14 LYS cc_start: 0.8949 (mtpt) cc_final: 0.8440 (mptt) REVERT: q 29 ARG cc_start: 0.8056 (mtt90) cc_final: 0.7507 (mtp85) REVERT: q 46 TYR cc_start: 0.9118 (t80) cc_final: 0.8855 (t80) REVERT: q 58 GLN cc_start: 0.7932 (tp-100) cc_final: 0.7310 (tp-100) REVERT: q 60 TRP cc_start: 0.8990 (m-10) cc_final: 0.8478 (m-10) REVERT: r 13 ARG cc_start: 0.8658 (ttp80) cc_final: 0.8432 (ttp80) REVERT: r 31 GLU cc_start: 0.8674 (tp30) cc_final: 0.8156 (tp30) REVERT: r 34 GLU cc_start: 0.8977 (mp0) cc_final: 0.8528 (mp0) REVERT: r 60 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8730 (pttp) REVERT: r 86 GLN cc_start: 0.8397 (mm110) cc_final: 0.8067 (mm110) REVERT: s 31 GLN cc_start: 0.8875 (tp-100) cc_final: 0.8570 (tp-100) REVERT: t 1 MET cc_start: 0.1856 (OUTLIER) cc_final: 0.1390 (mtm) REVERT: t 56 GLU cc_start: 0.8902 (tp30) cc_final: 0.8356 (mm-30) REVERT: u 25 LYS cc_start: 0.9451 (mmmt) cc_final: 0.8757 (mmmm) REVERT: u 45 GLN cc_start: 0.8788 (tp40) cc_final: 0.8338 (tp40) REVERT: v 4 ILE cc_start: 0.8832 (mm) cc_final: 0.8530 (mm) REVERT: v 12 GLN cc_start: 0.8762 (mp10) cc_final: 0.8309 (mp-120) REVERT: v 25 LYS cc_start: 0.8090 (mttt) cc_final: 0.7812 (mtpt) REVERT: v 46 LYS cc_start: 0.9309 (tptt) cc_final: 0.8890 (tptt) REVERT: v 50 MET cc_start: 0.8987 (mtt) cc_final: 0.8318 (mtt) REVERT: v 51 GLN cc_start: 0.8174 (tm-30) cc_final: 0.7797 (tm-30) REVERT: v 59 GLU cc_start: 0.8884 (mt-10) cc_final: 0.8607 (mt-10) REVERT: v 68 LYS cc_start: 0.8291 (mmmt) cc_final: 0.7977 (mmmt) REVERT: v 83 LYS cc_start: 0.8978 (mmtt) cc_final: 0.8715 (mmtp) REVERT: v 87 GLN cc_start: 0.9325 (OUTLIER) cc_final: 0.8661 (mm-40) REVERT: w 16 ARG cc_start: 0.8572 (mmt-90) cc_final: 0.7930 (mmt-90) REVERT: w 17 LEU cc_start: 0.8654 (mt) cc_final: 0.8377 (mm) REVERT: w 20 LYS cc_start: 0.8452 (mmtt) cc_final: 0.8165 (mmtt) REVERT: w 66 GLU cc_start: 0.7633 (mp0) cc_final: 0.7349 (mp0) REVERT: x 15 ASN cc_start: 0.8708 (m-40) cc_final: 0.8393 (m110) REVERT: x 36 ARG cc_start: 0.8141 (ttp-170) cc_final: 0.7678 (ttp80) REVERT: x 40 GLU cc_start: 0.8298 (tp30) cc_final: 0.7990 (tp30) REVERT: x 43 LYS cc_start: 0.8906 (tppp) cc_final: 0.8358 (tppt) REVERT: x 60 LYS cc_start: 0.9020 (mtpp) cc_final: 0.8740 (ttmt) REVERT: y 24 GLU cc_start: 0.8417 (mt-10) cc_final: 0.7705 (mt-10) REVERT: y 28 LEU cc_start: 0.9162 (mt) cc_final: 0.8565 (mt) REVERT: y 31 GLN cc_start: 0.8919 (tp-100) cc_final: 0.8395 (tp40) REVERT: y 39 GLN cc_start: 0.7618 (mt0) cc_final: 0.7071 (mp10) REVERT: y 42 LEU cc_start: 0.8693 (mt) cc_final: 0.8228 (pp) REVERT: y 44 LYS cc_start: 0.8683 (tttp) cc_final: 0.8396 (ttmm) REVERT: y 49 ASP cc_start: 0.8759 (m-30) cc_final: 0.8177 (t70) REVERT: z 6 ILE cc_start: 0.8737 (OUTLIER) cc_final: 0.8450 (mp) REVERT: B 11 LYS cc_start: 0.8745 (tptm) cc_final: 0.8327 (tptt) REVERT: B 18 HIS cc_start: 0.8182 (m90) cc_final: 0.7821 (m90) REVERT: C 9 LYS cc_start: 0.6017 (ttpt) cc_final: 0.5596 (ttpp) REVERT: D 14 ARG cc_start: 0.8737 (mmt90) cc_final: 0.8243 (mtt180) REVERT: D 41 ARG cc_start: 0.7783 (ttm170) cc_final: 0.7494 (ttp80) REVERT: E 5 THR cc_start: 0.8844 (OUTLIER) cc_final: 0.8636 (p) REVERT: E 34 LYS cc_start: 0.8871 (ptpt) cc_final: 0.8602 (ptpp) REVERT: E 51 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8054 (tmtt) REVERT: F 1 MET cc_start: 0.6936 (ptm) cc_final: 0.6484 (ptp) REVERT: G 8 MET cc_start: 0.8808 (ppp) cc_final: 0.8317 (ppp) REVERT: G 108 GLN cc_start: 0.8998 (mp10) cc_final: 0.8578 (mp10) REVERT: G 132 GLU cc_start: 0.8170 (mp0) cc_final: 0.7488 (mt-10) REVERT: G 136 ARG cc_start: 0.8198 (mtt180) cc_final: 0.7487 (ptm160) REVERT: G 138 ARG cc_start: 0.8754 (mtm110) cc_final: 0.8268 (ttp80) REVERT: H 5 HIS cc_start: 0.7857 (t-90) cc_final: 0.7554 (t-90) REVERT: H 58 ARG cc_start: 0.8601 (ttm110) cc_final: 0.8260 (ttm110) REVERT: H 133 MET cc_start: 0.8123 (ptm) cc_final: 0.7574 (ptp) REVERT: H 151 GLU cc_start: 0.8469 (tp30) cc_final: 0.7980 (tm-30) REVERT: H 155 ARG cc_start: 0.5619 (mtp85) cc_final: 0.5371 (mtp85) REVERT: H 169 GLU cc_start: 0.7963 (tp30) cc_final: 0.7669 (tp30) REVERT: H 184 ASN cc_start: 0.8192 (t0) cc_final: 0.7775 (t0) REVERT: I 58 GLN cc_start: 0.7342 (mm110) cc_final: 0.6405 (mm110) REVERT: I 73 ASN cc_start: 0.9004 (m-40) cc_final: 0.7999 (m110) REVERT: I 74 TYR cc_start: 0.7422 (m-80) cc_final: 0.7108 (m-80) REVERT: I 75 TYR cc_start: 0.8554 (t80) cc_final: 0.7932 (t80) REVERT: I 77 GLU cc_start: 0.8585 (mt-10) cc_final: 0.8244 (mt-10) REVERT: I 88 ASN cc_start: 0.7355 (m-40) cc_final: 0.7121 (m-40) REVERT: I 140 ASP cc_start: 0.5633 (m-30) cc_final: 0.5091 (m-30) REVERT: I 170 LEU cc_start: 0.4916 (OUTLIER) cc_final: 0.4591 (pp) REVERT: I 181 PHE cc_start: 0.8440 (t80) cc_final: 0.8084 (t80) REVERT: J 64 GLU cc_start: 0.8561 (mp0) cc_final: 0.7876 (pt0) REVERT: J 68 ARG cc_start: 0.8175 (ptp-110) cc_final: 0.7842 (ptp90) REVERT: J 69 ASN cc_start: 0.8252 (t0) cc_final: 0.7789 (t0) REVERT: J 96 GLN cc_start: 0.8676 (mt0) cc_final: 0.8006 (mt0) REVERT: J 110 MET cc_start: 0.8544 (mmp) cc_final: 0.8150 (mmm) REVERT: J 127 TYR cc_start: 0.8158 (m-80) cc_final: 0.7803 (m-80) REVERT: J 144 GLU cc_start: 0.8475 (mm-30) cc_final: 0.8068 (mm-30) REVERT: K 2 ARG cc_start: 0.6765 (mtt180) cc_final: 0.6269 (mtt180) REVERT: K 5 GLU cc_start: 0.8437 (tp30) cc_final: 0.7945 (tp30) REVERT: K 21 MET cc_start: 0.8364 (tpp) cc_final: 0.7759 (tpp) REVERT: K 46 GLN cc_start: 0.7686 (tt0) cc_final: 0.7478 (tp-100) REVERT: K 47 LEU cc_start: 0.8525 (mt) cc_final: 0.8120 (mt) REVERT: K 51 ILE cc_start: 0.8872 (OUTLIER) cc_final: 0.8592 (mt) REVERT: K 98 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6219 (mm-30) REVERT: L 94 ARG cc_start: 0.9056 (ttt90) cc_final: 0.8220 (tpp-160) REVERT: L 105 GLU cc_start: 0.7913 (tp30) cc_final: 0.7534 (pt0) REVERT: L 115 MET cc_start: 0.8958 (mmm) cc_final: 0.8650 (mmm) REVERT: L 143 MET cc_start: 0.8863 (tpp) cc_final: 0.8106 (mmp) REVERT: M 17 GLN cc_start: 0.7905 (tp40) cc_final: 0.7640 (tp40) REVERT: M 57 GLU cc_start: 0.8836 (tp30) cc_final: 0.8583 (tp30) REVERT: M 58 LEU cc_start: 0.9299 (mt) cc_final: 0.8760 (mt) REVERT: M 59 GLU cc_start: 0.8009 (mm-30) cc_final: 0.7333 (mm-30) REVERT: M 78 SER cc_start: 0.8681 (t) cc_final: 0.7791 (p) REVERT: M 87 ARG cc_start: 0.8383 (mpt90) cc_final: 0.7939 (mtp-110) REVERT: M 91 LEU cc_start: 0.9003 (mt) cc_final: 0.8513 (mt) REVERT: M 95 MET cc_start: 0.6998 (mmt) cc_final: 0.6318 (mmp) REVERT: M 116 ARG cc_start: 0.8293 (mtt180) cc_final: 0.7956 (mmt180) REVERT: M 117 GLN cc_start: 0.9134 (tm-30) cc_final: 0.8918 (tm-30) REVERT: M 125 ILE cc_start: 0.8695 (OUTLIER) cc_final: 0.8402 (tp) REVERT: M 128 VAL cc_start: 0.8922 (t) cc_final: 0.8647 (m) REVERT: N 27 ILE cc_start: 0.8597 (mp) cc_final: 0.8270 (tp) REVERT: N 36 GLN cc_start: 0.8678 (pt0) cc_final: 0.8089 (pt0) REVERT: N 55 ASP cc_start: 0.8316 (OUTLIER) cc_final: 0.7848 (p0) REVERT: N 113 LYS cc_start: 0.7652 (tttm) cc_final: 0.7170 (tptp) REVERT: N 114 LYS cc_start: 0.7422 (mtmt) cc_final: 0.7163 (mttt) REVERT: O 56 HIS cc_start: 0.8418 (t-90) cc_final: 0.7936 (t70) REVERT: O 88 MET cc_start: 0.9329 (mmm) cc_final: 0.8994 (mpp) REVERT: P 36 ARG cc_start: 0.8118 (tpt170) cc_final: 0.7486 (mtm110) REVERT: P 55 ARG cc_start: 0.7637 (mtm-85) cc_final: 0.7013 (mmm160) REVERT: P 86 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8281 (ptpt) REVERT: P 92 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7711 (ttp80) REVERT: Q 55 ARG cc_start: 0.8451 (tpp80) cc_final: 0.8039 (ttm110) REVERT: Q 69 GLU cc_start: 0.7383 (mt-10) cc_final: 0.6741 (mp0) REVERT: Q 102 ASP cc_start: 0.7473 (m-30) cc_final: 0.6930 (m-30) REVERT: R 47 LEU cc_start: 0.8830 (mt) cc_final: 0.8616 (mt) REVERT: R 49 GLU cc_start: 0.9160 (tp30) cc_final: 0.8905 (tp30) REVERT: R 100 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7557 (mmm160) REVERT: R 104 ASN cc_start: 0.7939 (OUTLIER) cc_final: 0.7165 (t0) REVERT: S 3 GLN cc_start: 0.7539 (mt0) cc_final: 0.7287 (mt0) REVERT: S 11 LYS cc_start: 0.9543 (tppt) cc_final: 0.9050 (tptp) REVERT: S 74 ARG cc_start: 0.7569 (ttm-80) cc_final: 0.6742 (mtt-85) REVERT: S 88 MET cc_start: 0.8154 (mmm) cc_final: 0.7900 (mmm) REVERT: S 91 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.7926 (mp0) REVERT: T 16 ARG cc_start: 0.7664 (mmt180) cc_final: 0.7274 (mmt180) REVERT: T 49 HIS cc_start: 0.8074 (m-70) cc_final: 0.7679 (m-70) REVERT: T 52 ARG cc_start: 0.8492 (ttm110) cc_final: 0.7685 (ttm110) REVERT: T 61 GLN cc_start: 0.8691 (mm-40) cc_final: 0.8195 (mt0) REVERT: T 79 GLN cc_start: 0.8807 (tp-100) cc_final: 0.8583 (tp-100) REVERT: U 18 GLN cc_start: 0.8424 (tt0) cc_final: 0.8170 (tt0) REVERT: U 40 ASN cc_start: 0.8964 (m-40) cc_final: 0.8593 (m-40) REVERT: V 22 VAL cc_start: 0.8038 (t) cc_final: 0.7627 (p) REVERT: V 39 ARG cc_start: 0.9032 (tpp80) cc_final: 0.8559 (mmt-90) REVERT: V 66 LEU cc_start: 0.8637 (mp) cc_final: 0.8423 (mp) REVERT: W 21 ASP cc_start: 0.8220 (t0) cc_final: 0.7853 (t70) REVERT: W 49 LYS cc_start: 0.8566 (ttpp) cc_final: 0.8038 (tttp) REVERT: X 15 LEU cc_start: 0.8549 (mm) cc_final: 0.8298 (mm) REVERT: X 77 ARG cc_start: 0.8538 (mtm-85) cc_final: 0.7641 (ptp-170) REVERT: Y 12 GLN cc_start: 0.8068 (mt0) cc_final: 0.7655 (mp10) REVERT: Y 20 ASN cc_start: 0.8873 (m-40) cc_final: 0.8582 (t0) REVERT: Y 26 MET cc_start: 0.8711 (ppp) cc_final: 0.8420 (ppp) REVERT: Y 35 TYR cc_start: 0.8282 (m-80) cc_final: 0.7978 (m-80) REVERT: Y 54 GLN cc_start: 0.9384 (tt0) cc_final: 0.8412 (tm-30) REVERT: Z 8 ASN cc_start: 0.6527 (OUTLIER) cc_final: 0.5232 (p0) REVERT: Z 54 ARG cc_start: 0.8474 (mtm180) cc_final: 0.7933 (mmm-85) REVERT: Z 58 LYS cc_start: 0.9409 (mtpt) cc_final: 0.9190 (ptpp) REVERT: a 200 LYS cc_start: 0.7668 (OUTLIER) cc_final: 0.7323 (mmtm) REVERT: a 209 ILE cc_start: 0.7014 (OUTLIER) cc_final: 0.6727 (mm) REVERT: a 218 MET cc_start: 0.7958 (tpp) cc_final: 0.7407 (tpp) REVERT: 8 20 HIS cc_start: 0.8675 (t70) cc_final: 0.8468 (t-90) REVERT: 8 124 ARG cc_start: 0.8692 (tpt170) cc_final: 0.7979 (ptm160) REVERT: 8 261 MET cc_start: 0.5577 (ttt) cc_final: 0.5124 (ttt) REVERT: 8 369 MET cc_start: 0.5229 (ptp) cc_final: 0.4735 (pmm) outliers start: 427 outliers final: 324 residues processed: 1901 average time/residue: 1.3708 time to fit residues: 4457.4629 Evaluate side-chains 1969 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1621 time to evaluate : 6.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 86 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 100 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 99 SER Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 47 TYR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 65 PHE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 39 ASN 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 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 88 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 200 LYS Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 1017 optimal weight: 10.0000 chunk 118 optimal weight: 20.0000 chunk 601 optimal weight: 50.0000 chunk 770 optimal weight: 10.0000 chunk 597 optimal weight: 30.0000 chunk 888 optimal weight: 10.0000 chunk 589 optimal weight: 40.0000 chunk 1051 optimal weight: 40.0000 chunk 658 optimal weight: 10.0000 chunk 641 optimal weight: 20.0000 chunk 485 optimal weight: 0.1980 overall best weight: 8.0396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN d 62 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN f 127 GLN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 128 HIS ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 31 HIS ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 14 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN O 64 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 73 HIS ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 67 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.4684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.108 165975 Z= 0.383 Angle : 0.765 16.751 247938 Z= 0.388 Chirality : 0.042 0.575 31665 Planarity : 0.006 0.089 13564 Dihedral : 23.625 178.875 82156 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 26.95 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.20 % Favored : 88.62 % Rotamer: Outliers : 8.15 % Allowed : 25.85 % Favored : 66.00 % 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: -2.53 (0.10), residues: 6259 helix: -0.68 (0.11), residues: 1960 sheet: -1.47 (0.16), residues: 1080 loop : -2.44 (0.10), residues: 3219 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.003 TRP L 102 HIS 0.009 0.002 HIS G 167 PHE 0.048 0.003 PHE H 36 TYR 0.036 0.003 TYR g 25 ARG 0.014 0.001 ARG J 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2078 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1654 time to evaluate : 6.570 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 114 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.8273 (tp-100) REVERT: b 115 ILE cc_start: 0.8584 (OUTLIER) cc_final: 0.7915 (pt) REVERT: b 131 MET cc_start: 0.9308 (mmt) cc_final: 0.9073 (mmm) REVERT: b 161 VAL cc_start: 0.8038 (OUTLIER) cc_final: 0.7787 (t) REVERT: b 264 LYS cc_start: 0.8646 (ptpp) cc_final: 0.8419 (ptpt) REVERT: b 268 ARG cc_start: 0.8060 (tpp-160) cc_final: 0.7801 (mmt180) REVERT: c 89 GLU cc_start: 0.7911 (tp30) cc_final: 0.7376 (pp20) REVERT: c 128 ARG cc_start: 0.8269 (ttm170) cc_final: 0.7578 (tmt170) REVERT: c 186 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8689 (mm) REVERT: d 9 GLN cc_start: 0.9257 (mt0) cc_final: 0.8749 (mp10) REVERT: d 60 TRP cc_start: 0.8387 (p90) cc_final: 0.7880 (p90) REVERT: d 62 GLN cc_start: 0.7572 (OUTLIER) cc_final: 0.7223 (tp40) REVERT: d 115 GLN cc_start: 0.8977 (mm-40) cc_final: 0.8674 (mt0) REVERT: e 19 PHE cc_start: 0.8501 (m-80) cc_final: 0.8281 (m-80) REVERT: e 35 LEU cc_start: 0.8356 (OUTLIER) cc_final: 0.8078 (pp) REVERT: e 37 MET cc_start: 0.8331 (ttt) cc_final: 0.7738 (ttt) REVERT: e 62 GLN cc_start: 0.8831 (tt0) cc_final: 0.8480 (tt0) REVERT: e 65 LEU cc_start: 0.6406 (tp) cc_final: 0.5986 (tt) REVERT: e 68 LYS cc_start: 0.8658 (mmmt) cc_final: 0.8267 (mmmt) REVERT: e 77 LYS cc_start: 0.9528 (OUTLIER) cc_final: 0.9203 (mmtm) REVERT: e 86 CYS cc_start: 0.6567 (OUTLIER) cc_final: 0.5183 (p) REVERT: e 119 LYS cc_start: 0.8997 (mttp) cc_final: 0.8582 (mmtm) REVERT: e 174 PHE cc_start: 0.7765 (m-80) cc_final: 0.6846 (m-10) REVERT: f 74 MET cc_start: 0.8453 (mpp) cc_final: 0.8154 (mpp) REVERT: f 94 ARG cc_start: 0.8962 (mpt-90) cc_final: 0.8650 (mmt90) REVERT: f 114 HIS cc_start: 0.9119 (t70) cc_final: 0.8645 (t70) REVERT: f 123 GLU cc_start: 0.8591 (tp30) cc_final: 0.8253 (tp30) REVERT: f 140 ILE cc_start: 0.7887 (pt) cc_final: 0.7632 (tt) REVERT: f 151 ARG cc_start: 0.8602 (tpp-160) cc_final: 0.7825 (ttm170) REVERT: f 162 ARG cc_start: 0.8949 (ptp-170) cc_final: 0.8732 (mtp180) REVERT: g 7 ASP cc_start: 0.8429 (t0) cc_final: 0.8056 (t0) REVERT: g 8 LYS cc_start: 0.8078 (tppt) cc_final: 0.7735 (tppt) REVERT: g 28 ASN cc_start: 0.8593 (OUTLIER) cc_final: 0.7637 (p0) REVERT: g 42 LYS cc_start: 0.9421 (ptmm) cc_final: 0.8893 (ptmm) REVERT: g 46 PHE cc_start: 0.9401 (m-10) cc_final: 0.8987 (m-80) REVERT: h 38 MET cc_start: 0.8456 (mtt) cc_final: 0.8193 (mtt) REVERT: h 52 MET cc_start: 0.0809 (tpt) cc_final: -0.3710 (mtm) REVERT: h 77 VAL cc_start: 0.8645 (m) cc_final: 0.8178 (p) REVERT: i 116 MET cc_start: 0.6954 (tpp) cc_final: 0.6744 (tpt) REVERT: j 27 ARG cc_start: 0.8508 (mpt-90) cc_final: 0.8076 (mmt-90) REVERT: j 90 GLU cc_start: 0.7985 (pm20) cc_final: 0.7296 (pm20) REVERT: j 106 LYS cc_start: 0.8631 (ttmt) cc_final: 0.8255 (tttt) REVERT: j 108 MET cc_start: 0.8721 (mtm) cc_final: 0.8438 (mtm) REVERT: j 123 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8446 (mmtm) REVERT: j 130 HIS cc_start: 0.8431 (p90) cc_final: 0.8123 (p90) REVERT: j 138 GLN cc_start: 0.8677 (pm20) cc_final: 0.8315 (pm20) REVERT: k 1 MET cc_start: 0.8057 (tpp) cc_final: 0.7586 (tpp) REVERT: k 53 LYS cc_start: 0.8495 (mmtm) cc_final: 0.8231 (mmmt) REVERT: l 36 LYS cc_start: 0.9121 (ptpt) cc_final: 0.8891 (ptpp) REVERT: l 39 LYS cc_start: 0.8749 (mtpt) cc_final: 0.8497 (mtpt) REVERT: l 123 ARG cc_start: 0.7804 (ttm170) cc_final: 0.7285 (ptt180) REVERT: m 1 MET cc_start: 0.7154 (tpp) cc_final: 0.6764 (tpp) REVERT: m 18 ARG cc_start: 0.8586 (mtp-110) cc_final: 0.7703 (mtp180) REVERT: m 82 MET cc_start: 0.8828 (mmp) cc_final: 0.8421 (mmm) REVERT: m 110 GLU cc_start: 0.8638 (tm-30) cc_final: 0.7990 (tm-30) REVERT: n 62 ASN cc_start: 0.9135 (m110) cc_final: 0.8820 (m-40) REVERT: n 72 ASP cc_start: 0.8199 (t0) cc_final: 0.7467 (t0) REVERT: n 74 GLU cc_start: 0.8678 (tm-30) cc_final: 0.8142 (tm-30) REVERT: n 75 ILE cc_start: 0.9102 (mm) cc_final: 0.8529 (mm) REVERT: n 107 ASN cc_start: 0.8244 (t0) cc_final: 0.7843 (t0) REVERT: o 63 LYS cc_start: 0.9734 (mmtp) cc_final: 0.8997 (tmtt) REVERT: o 69 ASP cc_start: 0.8544 (OUTLIER) cc_final: 0.8237 (p0) REVERT: o 89 ASP cc_start: 0.8721 (p0) cc_final: 0.8327 (p0) REVERT: o 97 PHE cc_start: 0.8461 (m-80) cc_final: 0.8119 (m-80) REVERT: p 24 THR cc_start: 0.8688 (OUTLIER) cc_final: 0.8334 (p) REVERT: p 40 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.8018 (pt0) REVERT: p 70 GLU cc_start: 0.7682 (tt0) cc_final: 0.6709 (tt0) REVERT: p 100 ARG cc_start: 0.7655 (mtt180) cc_final: 0.7385 (mtt180) REVERT: q 14 LYS cc_start: 0.8962 (mtpt) cc_final: 0.8453 (mptt) REVERT: q 29 ARG cc_start: 0.8114 (mtt90) cc_final: 0.7516 (mtp85) REVERT: q 44 TYR cc_start: 0.8113 (m-80) cc_final: 0.7765 (m-80) REVERT: q 46 TYR cc_start: 0.9138 (t80) cc_final: 0.8825 (t80) REVERT: q 47 ARG cc_start: 0.8312 (ttp-110) cc_final: 0.8107 (ttp-110) REVERT: q 58 GLN cc_start: 0.7931 (tp-100) cc_final: 0.7218 (tp-100) REVERT: q 60 TRP cc_start: 0.9002 (m-10) cc_final: 0.8380 (m-10) REVERT: r 13 ARG cc_start: 0.8574 (ttp80) cc_final: 0.8352 (ttp80) REVERT: r 31 GLU cc_start: 0.8734 (tp30) cc_final: 0.8190 (tp30) REVERT: r 60 LYS cc_start: 0.9029 (mtmm) cc_final: 0.8743 (pttp) REVERT: r 86 GLN cc_start: 0.8412 (mm110) cc_final: 0.8084 (mm110) REVERT: s 31 GLN cc_start: 0.8884 (tp-100) cc_final: 0.8576 (tp-100) REVERT: t 1 MET cc_start: 0.1937 (OUTLIER) cc_final: 0.1420 (mtm) REVERT: t 56 GLU cc_start: 0.8887 (tp30) cc_final: 0.8254 (mm-30) REVERT: u 25 LYS cc_start: 0.9456 (mmmt) cc_final: 0.8043 (mmmm) REVERT: u 36 GLU cc_start: 0.7744 (pm20) cc_final: 0.7083 (pm20) REVERT: u 45 GLN cc_start: 0.8800 (tp40) cc_final: 0.8333 (tp40) REVERT: v 4 ILE cc_start: 0.8880 (mm) cc_final: 0.8592 (mm) REVERT: v 12 GLN cc_start: 0.8903 (mp10) cc_final: 0.8415 (mp-120) REVERT: v 25 LYS cc_start: 0.8198 (mttt) cc_final: 0.7942 (mtpt) REVERT: v 46 LYS cc_start: 0.9333 (tptt) cc_final: 0.8954 (tptt) REVERT: v 50 MET cc_start: 0.8939 (mtt) cc_final: 0.8161 (mtt) REVERT: v 59 GLU cc_start: 0.8953 (mt-10) cc_final: 0.8741 (mt-10) REVERT: v 83 LYS cc_start: 0.8991 (mmtt) cc_final: 0.8599 (mmtp) REVERT: v 87 GLN cc_start: 0.9329 (OUTLIER) cc_final: 0.8674 (mm-40) REVERT: w 17 LEU cc_start: 0.8684 (mt) cc_final: 0.8425 (mm) REVERT: w 20 LYS cc_start: 0.8395 (mmtt) cc_final: 0.8113 (mmtt) REVERT: w 35 ARG cc_start: 0.7942 (ttm-80) cc_final: 0.7711 (ttm110) REVERT: w 51 ARG cc_start: 0.7829 (tpt170) cc_final: 0.7571 (tpt170) REVERT: x 15 ASN cc_start: 0.8736 (m-40) cc_final: 0.8453 (m110) REVERT: x 36 ARG cc_start: 0.8181 (ttp-170) cc_final: 0.7760 (ttp80) REVERT: x 40 GLU cc_start: 0.8335 (tp30) cc_final: 0.8028 (tp30) REVERT: x 43 LYS cc_start: 0.8892 (tppp) cc_final: 0.8320 (tppt) REVERT: y 13 GLU cc_start: 0.9481 (pt0) cc_final: 0.8967 (pp20) REVERT: y 24 GLU cc_start: 0.8464 (mt-10) cc_final: 0.7731 (mt-10) REVERT: y 28 LEU cc_start: 0.9101 (mt) cc_final: 0.8512 (mt) REVERT: y 30 MET cc_start: 0.9379 (mmp) cc_final: 0.8723 (ptt) REVERT: y 31 GLN cc_start: 0.8902 (tp-100) cc_final: 0.8578 (tp40) REVERT: y 36 GLN cc_start: 0.8010 (mt0) cc_final: 0.7763 (mt0) REVERT: y 39 GLN cc_start: 0.7602 (mt0) cc_final: 0.7107 (mp10) REVERT: y 42 LEU cc_start: 0.8747 (mt) cc_final: 0.8263 (pp) REVERT: y 44 LYS cc_start: 0.8683 (tttp) cc_final: 0.8410 (ttmm) REVERT: y 49 ASP cc_start: 0.8743 (m-30) cc_final: 0.8095 (t70) REVERT: z 6 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8631 (mp) REVERT: B 11 LYS cc_start: 0.8813 (tptm) cc_final: 0.8390 (tptt) REVERT: B 18 HIS cc_start: 0.8279 (m90) cc_final: 0.7840 (m90) REVERT: B 49 ARG cc_start: 0.8657 (mtp-110) cc_final: 0.8379 (mtm-85) REVERT: C 9 LYS cc_start: 0.5910 (ttpt) cc_final: 0.5487 (ttpp) REVERT: D 14 ARG cc_start: 0.8672 (mmt90) cc_final: 0.8224 (mtt180) REVERT: D 41 ARG cc_start: 0.7875 (ttm170) cc_final: 0.7588 (ttp80) REVERT: E 34 LYS cc_start: 0.8952 (ptpt) cc_final: 0.8708 (ptpp) REVERT: F 1 MET cc_start: 0.6987 (ptm) cc_final: 0.6532 (ptp) REVERT: G 6 ARG cc_start: 0.9046 (mmm-85) cc_final: 0.8588 (mmp80) REVERT: G 8 MET cc_start: 0.8783 (ppp) cc_final: 0.8529 (ppp) REVERT: G 108 GLN cc_start: 0.9013 (mp10) cc_final: 0.8588 (mp10) REVERT: G 132 GLU cc_start: 0.8160 (mp0) cc_final: 0.7416 (mt-10) REVERT: G 136 ARG cc_start: 0.8085 (mtt180) cc_final: 0.7437 (ptm-80) REVERT: G 138 ARG cc_start: 0.8777 (mtm110) cc_final: 0.8350 (ttt-90) REVERT: H 5 HIS cc_start: 0.7933 (t-90) cc_final: 0.7614 (t-90) REVERT: H 58 ARG cc_start: 0.8552 (ttm110) cc_final: 0.8277 (ttm110) REVERT: H 133 MET cc_start: 0.8124 (ptm) cc_final: 0.7594 (ptp) REVERT: H 155 ARG cc_start: 0.5659 (mtp85) cc_final: 0.4848 (mtp180) REVERT: H 169 GLU cc_start: 0.7989 (tp30) cc_final: 0.7681 (tp30) REVERT: I 73 ASN cc_start: 0.9026 (m-40) cc_final: 0.8025 (m110) REVERT: I 74 TYR cc_start: 0.7342 (m-80) cc_final: 0.7109 (m-80) REVERT: I 75 TYR cc_start: 0.8585 (t80) cc_final: 0.7917 (t80) REVERT: I 77 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8220 (mt-10) REVERT: I 170 LEU cc_start: 0.4601 (OUTLIER) cc_final: 0.4205 (pt) REVERT: I 181 PHE cc_start: 0.8638 (t80) cc_final: 0.7565 (t80) REVERT: J 11 GLN cc_start: 0.8942 (pp30) cc_final: 0.8656 (pp30) REVERT: J 63 MET cc_start: 0.8688 (tpp) cc_final: 0.8048 (tpp) REVERT: J 68 ARG cc_start: 0.8201 (ptp-110) cc_final: 0.7966 (ptp90) REVERT: J 69 ASN cc_start: 0.8271 (t0) cc_final: 0.7730 (t0) REVERT: J 96 GLN cc_start: 0.8628 (mt0) cc_final: 0.7963 (mt0) REVERT: J 123 LEU cc_start: 0.9251 (pp) cc_final: 0.8601 (pp) REVERT: J 127 TYR cc_start: 0.8257 (m-80) cc_final: 0.7928 (m-80) REVERT: K 2 ARG cc_start: 0.7025 (mtt180) cc_final: 0.6643 (mtt180) REVERT: K 5 GLU cc_start: 0.8376 (tp30) cc_final: 0.7922 (tp30) REVERT: K 21 MET cc_start: 0.8465 (tpp) cc_final: 0.7853 (tpp) REVERT: K 38 ARG cc_start: 0.5223 (OUTLIER) cc_final: 0.4837 (ttm-80) REVERT: K 47 LEU cc_start: 0.8564 (mt) cc_final: 0.8139 (mt) REVERT: K 51 ILE cc_start: 0.8888 (OUTLIER) cc_final: 0.8608 (mt) REVERT: K 97 THR cc_start: 0.8743 (p) cc_final: 0.8400 (p) REVERT: K 98 GLU cc_start: 0.6651 (mm-30) cc_final: 0.6401 (pm20) REVERT: L 94 ARG cc_start: 0.9094 (ttt90) cc_final: 0.8383 (tpp-160) REVERT: L 105 GLU cc_start: 0.7928 (tp30) cc_final: 0.7561 (pt0) REVERT: M 57 GLU cc_start: 0.8677 (tp30) cc_final: 0.7995 (tp30) REVERT: M 58 LEU cc_start: 0.9287 (mt) cc_final: 0.8588 (mt) REVERT: M 59 GLU cc_start: 0.7538 (mm-30) cc_final: 0.6827 (mm-30) REVERT: M 87 ARG cc_start: 0.8477 (mpt90) cc_final: 0.8011 (mtm180) REVERT: M 91 LEU cc_start: 0.9013 (mt) cc_final: 0.8568 (mt) REVERT: M 95 MET cc_start: 0.7053 (mmt) cc_final: 0.6380 (mmp) REVERT: M 116 ARG cc_start: 0.8280 (mtt180) cc_final: 0.7995 (mtt-85) REVERT: M 128 VAL cc_start: 0.8931 (t) cc_final: 0.8722 (m) REVERT: N 19 PHE cc_start: 0.6727 (m-80) cc_final: 0.6415 (m-80) REVERT: N 55 ASP cc_start: 0.8249 (OUTLIER) cc_final: 0.7794 (p0) REVERT: N 102 PHE cc_start: 0.8484 (t80) cc_final: 0.8169 (t80) REVERT: N 113 LYS cc_start: 0.7668 (tttm) cc_final: 0.7459 (tptm) REVERT: N 114 LYS cc_start: 0.7438 (mtmt) cc_final: 0.7106 (mttt) REVERT: O 56 HIS cc_start: 0.8410 (t-90) cc_final: 0.7929 (t70) REVERT: O 88 MET cc_start: 0.9353 (mmm) cc_final: 0.8969 (mpp) REVERT: P 36 ARG cc_start: 0.8155 (tpt170) cc_final: 0.7513 (mtm110) REVERT: P 55 ARG cc_start: 0.7672 (mtm-85) cc_final: 0.7060 (mmm160) REVERT: P 86 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8198 (ptpt) REVERT: P 92 ARG cc_start: 0.8270 (OUTLIER) cc_final: 0.7881 (ttp80) REVERT: Q 60 PHE cc_start: 0.8158 (OUTLIER) cc_final: 0.7759 (m-10) REVERT: Q 69 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6753 (mp0) REVERT: Q 102 ASP cc_start: 0.7560 (m-30) cc_final: 0.7053 (m-30) REVERT: R 49 GLU cc_start: 0.9112 (tp30) cc_final: 0.8889 (tp30) REVERT: R 74 MET cc_start: 0.8454 (mmt) cc_final: 0.7971 (mmm) REVERT: R 100 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.7270 (mmm160) REVERT: R 104 ASN cc_start: 0.8514 (OUTLIER) cc_final: 0.7713 (t0) REVERT: S 3 GLN cc_start: 0.7572 (mt0) cc_final: 0.7327 (mt0) REVERT: S 11 LYS cc_start: 0.9534 (tppt) cc_final: 0.9043 (tptp) REVERT: S 74 ARG cc_start: 0.7594 (ttm-80) cc_final: 0.6795 (mtt-85) REVERT: S 88 MET cc_start: 0.8170 (mmm) cc_final: 0.7875 (mmm) REVERT: T 16 ARG cc_start: 0.7657 (mmt180) cc_final: 0.7319 (mmt180) REVERT: T 49 HIS cc_start: 0.8042 (m-70) cc_final: 0.7628 (m-70) REVERT: T 52 ARG cc_start: 0.8480 (ttm110) cc_final: 0.7667 (ttm110) REVERT: T 57 ARG cc_start: 0.8435 (ptm-80) cc_final: 0.8050 (ptm160) REVERT: T 61 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8120 (mt0) REVERT: T 79 GLN cc_start: 0.8632 (tp-100) cc_final: 0.8411 (tp-100) REVERT: T 87 ARG cc_start: 0.7973 (tpp-160) cc_final: 0.7697 (tpp-160) REVERT: U 6 LEU cc_start: 0.6735 (OUTLIER) cc_final: 0.5917 (tp) REVERT: U 18 GLN cc_start: 0.8352 (tt0) cc_final: 0.8123 (tt0) REVERT: U 40 ASN cc_start: 0.8958 (m-40) cc_final: 0.8556 (m110) REVERT: U 60 TRP cc_start: 0.8561 (OUTLIER) cc_final: 0.8186 (m100) REVERT: V 22 VAL cc_start: 0.7815 (t) cc_final: 0.7429 (p) REVERT: W 21 ASP cc_start: 0.8199 (t0) cc_final: 0.7791 (t70) REVERT: W 49 LYS cc_start: 0.8566 (ttpp) cc_final: 0.8023 (tttp) REVERT: X 15 LEU cc_start: 0.8272 (mm) cc_final: 0.7970 (mm) REVERT: X 43 MET cc_start: 0.8997 (mmm) cc_final: 0.8504 (mmm) REVERT: X 69 LYS cc_start: 0.7092 (mttm) cc_final: 0.6753 (mtpt) REVERT: X 77 ARG cc_start: 0.8648 (mtm-85) cc_final: 0.7883 (ptp-170) REVERT: Y 9 ARG cc_start: 0.8605 (mmm-85) cc_final: 0.7708 (tpp-160) REVERT: Y 20 ASN cc_start: 0.8784 (m-40) cc_final: 0.8506 (t0) REVERT: Y 26 MET cc_start: 0.8709 (ppp) cc_final: 0.8423 (ppp) REVERT: Y 35 TYR cc_start: 0.8402 (m-80) cc_final: 0.7883 (m-80) REVERT: Y 54 GLN cc_start: 0.9378 (tt0) cc_final: 0.8681 (tm-30) REVERT: Z 54 ARG cc_start: 0.8350 (mtm180) cc_final: 0.7992 (mmm-85) REVERT: a 209 ILE cc_start: 0.7016 (OUTLIER) cc_final: 0.6712 (mm) REVERT: a 218 MET cc_start: 0.8104 (tpp) cc_final: 0.7466 (tpp) REVERT: 8 20 HIS cc_start: 0.8696 (t70) cc_final: 0.8456 (t-90) REVERT: 8 261 MET cc_start: 0.5543 (ttt) cc_final: 0.5189 (ttt) REVERT: 8 359 MET cc_start: 0.4228 (mpp) cc_final: 0.4022 (mpp) REVERT: 8 369 MET cc_start: 0.6092 (ptp) cc_final: 0.5309 (pmm) outliers start: 424 outliers final: 336 residues processed: 1855 average time/residue: 1.3532 time to fit residues: 4301.5521 Evaluate side-chains 1979 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1616 time to evaluate : 6.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 62 GLN Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 70 ARG Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 45 GLN Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 99 SER Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 47 TYR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain E residue 11 LYS Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 9 LEU Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 38 ARG Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 22 TYR Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 100 ARG Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 60 TRP Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 21 VAL Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 650 optimal weight: 10.0000 chunk 419 optimal weight: 7.9990 chunk 628 optimal weight: 30.0000 chunk 316 optimal weight: 6.9990 chunk 206 optimal weight: 4.9990 chunk 203 optimal weight: 10.0000 chunk 668 optimal weight: 10.0000 chunk 716 optimal weight: 20.0000 chunk 519 optimal weight: 3.9990 chunk 97 optimal weight: 7.9990 chunk 826 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN d 41 GLN d 62 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 ASN ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 33 HIS ** E 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 122 GLN ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 19 HIS ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 356 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.4785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 165975 Z= 0.313 Angle : 0.711 14.912 247938 Z= 0.362 Chirality : 0.040 0.498 31665 Planarity : 0.006 0.089 13564 Dihedral : 23.629 179.657 82156 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 24.45 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.46 % Favored : 89.36 % Rotamer: Outliers : 7.62 % Allowed : 26.96 % Favored : 65.42 % 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: -2.41 (0.10), residues: 6259 helix: -0.58 (0.11), residues: 1968 sheet: -1.39 (0.16), residues: 1076 loop : -2.37 (0.10), residues: 3215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.003 TRP L 102 HIS 0.024 0.002 HIS Y 67 PHE 0.046 0.002 PHE U 16 TYR 0.038 0.002 TYR g 25 ARG 0.011 0.001 ARG V 39 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2059 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1663 time to evaluate : 6.505 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: b 114 GLN cc_start: 0.8576 (OUTLIER) cc_final: 0.8262 (tp-100) REVERT: b 115 ILE cc_start: 0.8557 (OUTLIER) cc_final: 0.7894 (pt) REVERT: b 131 MET cc_start: 0.9270 (mmt) cc_final: 0.9035 (mmm) REVERT: b 161 VAL cc_start: 0.8004 (OUTLIER) cc_final: 0.7755 (t) REVERT: b 224 MET cc_start: 0.8509 (mmt) cc_final: 0.8285 (mmt) REVERT: b 264 LYS cc_start: 0.8637 (ptpp) cc_final: 0.8385 (ptpt) REVERT: b 268 ARG cc_start: 0.8004 (tpp-160) cc_final: 0.7761 (mmt180) REVERT: c 89 GLU cc_start: 0.7892 (tp30) cc_final: 0.7389 (pp20) REVERT: c 128 ARG cc_start: 0.8233 (ttm170) cc_final: 0.7561 (tmt170) REVERT: c 164 GLN cc_start: 0.8405 (tp-100) cc_final: 0.8009 (tp-100) REVERT: c 173 GLN cc_start: 0.8550 (OUTLIER) cc_final: 0.8189 (pm20) REVERT: c 186 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8623 (mm) REVERT: d 9 GLN cc_start: 0.9234 (mt0) cc_final: 0.8743 (mp10) REVERT: d 60 TRP cc_start: 0.8409 (p90) cc_final: 0.7904 (p90) REVERT: d 115 GLN cc_start: 0.9033 (mm-40) cc_final: 0.8752 (mt0) REVERT: e 7 TYR cc_start: 0.9204 (t80) cc_final: 0.8825 (t80) REVERT: e 16 MET cc_start: 0.8701 (tpt) cc_final: 0.8285 (tpt) REVERT: e 19 PHE cc_start: 0.8480 (m-80) cc_final: 0.8077 (m-80) REVERT: e 35 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8211 (pp) REVERT: e 37 MET cc_start: 0.8396 (ttt) cc_final: 0.7812 (ttt) REVERT: e 46 LYS cc_start: 0.9023 (mmmt) cc_final: 0.8525 (mmmt) REVERT: e 65 LEU cc_start: 0.6211 (tp) cc_final: 0.5785 (tt) REVERT: e 77 LYS cc_start: 0.9532 (OUTLIER) cc_final: 0.9242 (mmtm) REVERT: e 82 TYR cc_start: 0.8388 (t80) cc_final: 0.8025 (t80) REVERT: e 86 CYS cc_start: 0.6535 (OUTLIER) cc_final: 0.5108 (p) REVERT: e 97 GLU cc_start: 0.8983 (pp20) cc_final: 0.8341 (pm20) REVERT: e 119 LYS cc_start: 0.9005 (mttp) cc_final: 0.8547 (mmtm) REVERT: e 174 PHE cc_start: 0.7676 (m-80) cc_final: 0.6679 (m-10) REVERT: f 82 PHE cc_start: 0.8504 (m-80) cc_final: 0.8237 (m-10) REVERT: f 123 GLU cc_start: 0.8573 (tp30) cc_final: 0.8234 (tp30) REVERT: f 140 ILE cc_start: 0.7858 (pt) cc_final: 0.7609 (tt) REVERT: f 151 ARG cc_start: 0.8601 (tpp-160) cc_final: 0.8345 (ttm170) REVERT: f 157 LYS cc_start: 0.8731 (mmtm) cc_final: 0.8287 (mtmm) REVERT: f 162 ARG cc_start: 0.8945 (ptp-170) cc_final: 0.8743 (mtp180) REVERT: g 7 ASP cc_start: 0.8524 (t0) cc_final: 0.8123 (t0) REVERT: g 8 LYS cc_start: 0.8040 (tppt) cc_final: 0.7809 (tppt) REVERT: g 42 LYS cc_start: 0.9438 (ptmm) cc_final: 0.8916 (ptmm) REVERT: g 46 PHE cc_start: 0.9397 (m-10) cc_final: 0.8986 (m-80) REVERT: h 38 MET cc_start: 0.8556 (mtt) cc_final: 0.8307 (mtt) REVERT: h 77 VAL cc_start: 0.8656 (m) cc_final: 0.8191 (p) REVERT: j 27 ARG cc_start: 0.8449 (mpt-90) cc_final: 0.6653 (mpt180) REVERT: j 90 GLU cc_start: 0.7958 (pm20) cc_final: 0.7271 (pm20) REVERT: j 99 ARG cc_start: 0.8492 (mmp80) cc_final: 0.8220 (mmm160) REVERT: j 106 LYS cc_start: 0.8586 (ttmt) cc_final: 0.8177 (tttt) REVERT: j 108 MET cc_start: 0.8652 (mtm) cc_final: 0.8357 (mtm) REVERT: j 123 LYS cc_start: 0.8705 (mmmt) cc_final: 0.8450 (mmtm) REVERT: j 130 HIS cc_start: 0.8416 (p90) cc_final: 0.8089 (p90) REVERT: j 138 GLN cc_start: 0.8649 (pm20) cc_final: 0.8269 (pm20) REVERT: k 1 MET cc_start: 0.7995 (tpp) cc_final: 0.7543 (tpp) REVERT: k 20 MET cc_start: 0.7537 (ptm) cc_final: 0.7188 (ptm) REVERT: k 53 LYS cc_start: 0.8516 (mmtm) cc_final: 0.8266 (mmmt) REVERT: k 78 ARG cc_start: 0.8323 (ttm110) cc_final: 0.7813 (ttm110) REVERT: l 36 LYS cc_start: 0.9090 (ptpt) cc_final: 0.8862 (ptpp) REVERT: l 39 LYS cc_start: 0.8748 (mtpt) cc_final: 0.8499 (mtpt) REVERT: m 1 MET cc_start: 0.7156 (tpp) cc_final: 0.6752 (tpp) REVERT: m 18 ARG cc_start: 0.8588 (mtp-110) cc_final: 0.7741 (mtp180) REVERT: m 28 PHE cc_start: 0.8262 (m-10) cc_final: 0.7661 (m-10) REVERT: m 82 MET cc_start: 0.8736 (mmp) cc_final: 0.8354 (mmm) REVERT: m 110 GLU cc_start: 0.8619 (tm-30) cc_final: 0.7934 (tm-30) REVERT: n 62 ASN cc_start: 0.9123 (m110) cc_final: 0.8823 (m-40) REVERT: n 72 ASP cc_start: 0.8130 (t0) cc_final: 0.7371 (t0) REVERT: n 74 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8179 (tm-30) REVERT: n 75 ILE cc_start: 0.9082 (mm) cc_final: 0.8529 (mm) REVERT: n 107 ASN cc_start: 0.8208 (t0) cc_final: 0.7822 (t0) REVERT: o 63 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9070 (tmtt) REVERT: o 69 ASP cc_start: 0.8532 (OUTLIER) cc_final: 0.8262 (p0) REVERT: o 89 ASP cc_start: 0.8731 (p0) cc_final: 0.8331 (p0) REVERT: o 97 PHE cc_start: 0.8430 (m-80) cc_final: 0.8064 (m-80) REVERT: p 24 THR cc_start: 0.8654 (OUTLIER) cc_final: 0.8312 (p) REVERT: p 40 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.8124 (pt0) REVERT: q 14 LYS cc_start: 0.8901 (mtpt) cc_final: 0.8356 (mptt) REVERT: q 29 ARG cc_start: 0.8067 (mtt90) cc_final: 0.7509 (mtp85) REVERT: q 32 ARG cc_start: 0.8607 (ttm170) cc_final: 0.7777 (ttm110) REVERT: q 44 TYR cc_start: 0.7918 (m-80) cc_final: 0.7637 (m-80) REVERT: q 46 TYR cc_start: 0.9126 (t80) cc_final: 0.8812 (t80) REVERT: q 58 GLN cc_start: 0.7890 (tp-100) cc_final: 0.7170 (tp-100) REVERT: q 60 TRP cc_start: 0.8984 (m-10) cc_final: 0.8428 (m-10) REVERT: r 31 GLU cc_start: 0.8658 (tp30) cc_final: 0.8108 (tp30) REVERT: r 34 GLU cc_start: 0.8957 (mp0) cc_final: 0.8679 (mp0) REVERT: r 60 LYS cc_start: 0.9027 (mtmm) cc_final: 0.8685 (pttp) REVERT: r 82 HIS cc_start: 0.8335 (t-170) cc_final: 0.7789 (t-170) REVERT: r 86 GLN cc_start: 0.8422 (mm110) cc_final: 0.8077 (mm110) REVERT: s 31 GLN cc_start: 0.8890 (tp-100) cc_final: 0.8581 (tp-100) REVERT: t 1 MET cc_start: 0.2986 (OUTLIER) cc_final: 0.2653 (mtm) REVERT: t 56 GLU cc_start: 0.8883 (tp30) cc_final: 0.8292 (mm-30) REVERT: u 25 LYS cc_start: 0.9437 (mmmt) cc_final: 0.8687 (mmmm) REVERT: u 45 GLN cc_start: 0.8805 (tp40) cc_final: 0.8334 (tp40) REVERT: v 4 ILE cc_start: 0.8904 (mm) cc_final: 0.8582 (mm) REVERT: v 12 GLN cc_start: 0.8902 (mp10) cc_final: 0.8438 (mp-120) REVERT: v 46 LYS cc_start: 0.9342 (tptt) cc_final: 0.8954 (tptt) REVERT: v 50 MET cc_start: 0.8848 (mtt) cc_final: 0.8000 (mtt) REVERT: v 51 GLN cc_start: 0.8198 (tm-30) cc_final: 0.7739 (tm-30) REVERT: v 55 GLU cc_start: 0.9124 (pm20) cc_final: 0.8682 (pm20) REVERT: v 59 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8666 (mt-10) REVERT: v 83 LYS cc_start: 0.8978 (mmtt) cc_final: 0.8587 (mmtp) REVERT: v 87 GLN cc_start: 0.9363 (OUTLIER) cc_final: 0.8787 (mm-40) REVERT: w 17 LEU cc_start: 0.8658 (mt) cc_final: 0.8398 (mm) REVERT: w 51 ARG cc_start: 0.7844 (tpt170) cc_final: 0.7632 (tpt170) REVERT: x 15 ASN cc_start: 0.8692 (m-40) cc_final: 0.8381 (m110) REVERT: x 36 ARG cc_start: 0.8181 (ttp-170) cc_final: 0.7724 (ttp80) REVERT: x 40 GLU cc_start: 0.8260 (tp30) cc_final: 0.7980 (tp30) REVERT: x 43 LYS cc_start: 0.8872 (tppp) cc_final: 0.8303 (tppt) REVERT: y 13 GLU cc_start: 0.9438 (pt0) cc_final: 0.8783 (pp20) REVERT: y 24 GLU cc_start: 0.8371 (mt-10) cc_final: 0.7699 (mt-10) REVERT: y 28 LEU cc_start: 0.8942 (mt) cc_final: 0.8297 (mt) REVERT: y 30 MET cc_start: 0.9383 (mmp) cc_final: 0.8703 (ptt) REVERT: y 31 GLN cc_start: 0.8871 (tp-100) cc_final: 0.8532 (tp40) REVERT: y 36 GLN cc_start: 0.8070 (mt0) cc_final: 0.7814 (mt0) REVERT: y 39 GLN cc_start: 0.7508 (mt0) cc_final: 0.7099 (mp10) REVERT: y 42 LEU cc_start: 0.8734 (mt) cc_final: 0.8263 (pp) REVERT: y 44 LYS cc_start: 0.8709 (tttp) cc_final: 0.8449 (ttmm) REVERT: y 49 ASP cc_start: 0.8740 (m-30) cc_final: 0.8141 (t70) REVERT: z 6 ILE cc_start: 0.8866 (OUTLIER) cc_final: 0.8652 (mp) REVERT: B 11 LYS cc_start: 0.8801 (tptm) cc_final: 0.8362 (tptt) REVERT: B 18 HIS cc_start: 0.8211 (m90) cc_final: 0.7828 (m90) REVERT: C 9 LYS cc_start: 0.6026 (ttpt) cc_final: 0.5632 (ttpp) REVERT: D 14 ARG cc_start: 0.8729 (mmt90) cc_final: 0.8273 (mtt180) REVERT: D 41 ARG cc_start: 0.7863 (ttm170) cc_final: 0.7480 (ttp80) REVERT: E 34 LYS cc_start: 0.8936 (ptpt) cc_final: 0.8673 (ptpp) REVERT: E 51 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.7885 (tmtt) REVERT: F 1 MET cc_start: 0.6964 (ptm) cc_final: 0.6507 (ptp) REVERT: F 35 GLN cc_start: 0.8557 (pt0) cc_final: 0.8337 (pt0) REVERT: G 8 MET cc_start: 0.8667 (ppp) cc_final: 0.8395 (ppp) REVERT: G 108 GLN cc_start: 0.9063 (mp10) cc_final: 0.8601 (mp10) REVERT: G 132 GLU cc_start: 0.8244 (mp0) cc_final: 0.7252 (mt-10) REVERT: G 136 ARG cc_start: 0.8100 (mtt180) cc_final: 0.7149 (ttp-170) REVERT: G 138 ARG cc_start: 0.8735 (mtm110) cc_final: 0.8295 (ttt-90) REVERT: H 5 HIS cc_start: 0.7868 (t-90) cc_final: 0.7500 (t-90) REVERT: H 33 ASP cc_start: 0.8543 (m-30) cc_final: 0.8269 (m-30) REVERT: H 133 MET cc_start: 0.8110 (ptm) cc_final: 0.7577 (ptp) REVERT: H 155 ARG cc_start: 0.5538 (mtp85) cc_final: 0.4772 (mtp180) REVERT: H 169 GLU cc_start: 0.7946 (tp30) cc_final: 0.7638 (tp30) REVERT: I 73 ASN cc_start: 0.9003 (m-40) cc_final: 0.7989 (m110) REVERT: I 74 TYR cc_start: 0.7301 (m-80) cc_final: 0.7084 (m-80) REVERT: I 75 TYR cc_start: 0.8573 (t80) cc_final: 0.7889 (t80) REVERT: I 77 GLU cc_start: 0.8568 (mt-10) cc_final: 0.8223 (mt-10) REVERT: I 181 PHE cc_start: 0.8230 (t80) cc_final: 0.7883 (t80) REVERT: J 11 GLN cc_start: 0.8972 (pp30) cc_final: 0.8629 (pp30) REVERT: J 63 MET cc_start: 0.8653 (tpp) cc_final: 0.8115 (tpp) REVERT: J 64 GLU cc_start: 0.8359 (mp0) cc_final: 0.8001 (pt0) REVERT: J 68 ARG cc_start: 0.8207 (ptp-110) cc_final: 0.7812 (ptp90) REVERT: J 69 ASN cc_start: 0.8208 (t0) cc_final: 0.7732 (t0) REVERT: J 70 MET cc_start: 0.8381 (OUTLIER) cc_final: 0.7726 (ptm) REVERT: J 92 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.7210 (mpp80) REVERT: J 96 GLN cc_start: 0.8716 (mt0) cc_final: 0.8121 (mt0) REVERT: J 123 LEU cc_start: 0.9212 (pp) cc_final: 0.8716 (pp) REVERT: J 127 TYR cc_start: 0.8264 (m-80) cc_final: 0.8047 (m-10) REVERT: J 144 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8273 (mm-30) REVERT: K 2 ARG cc_start: 0.7072 (mtt180) cc_final: 0.6708 (mtt180) REVERT: K 5 GLU cc_start: 0.8342 (tp30) cc_final: 0.7937 (tp30) REVERT: K 51 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8550 (mt) REVERT: L 94 ARG cc_start: 0.9126 (ttt90) cc_final: 0.8299 (tpp-160) REVERT: L 105 GLU cc_start: 0.8059 (tp30) cc_final: 0.7678 (pt0) REVERT: M 57 GLU cc_start: 0.8694 (tp30) cc_final: 0.8048 (tp30) REVERT: M 58 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8613 (mt) REVERT: M 59 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7029 (mm-30) REVERT: M 87 ARG cc_start: 0.8500 (mpt90) cc_final: 0.8014 (mtm180) REVERT: M 91 LEU cc_start: 0.8998 (mt) cc_final: 0.8680 (mt) REVERT: M 95 MET cc_start: 0.6921 (mmt) cc_final: 0.6258 (mmp) REVERT: M 128 VAL cc_start: 0.8812 (t) cc_final: 0.8606 (m) REVERT: N 27 ILE cc_start: 0.8765 (pt) cc_final: 0.8280 (mp) REVERT: N 55 ASP cc_start: 0.8156 (OUTLIER) cc_final: 0.7694 (p0) REVERT: N 102 PHE cc_start: 0.8322 (t80) cc_final: 0.8072 (t80) REVERT: N 113 LYS cc_start: 0.7653 (tttm) cc_final: 0.7172 (tptp) REVERT: N 114 LYS cc_start: 0.7442 (mtmt) cc_final: 0.7167 (mttt) REVERT: O 56 HIS cc_start: 0.8365 (t-90) cc_final: 0.7914 (t70) REVERT: O 88 MET cc_start: 0.9351 (mmm) cc_final: 0.8964 (mpp) REVERT: P 36 ARG cc_start: 0.8184 (tpt170) cc_final: 0.7499 (mtm110) REVERT: P 86 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8271 (ptpt) REVERT: P 92 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7835 (ttp80) REVERT: Q 60 PHE cc_start: 0.8124 (OUTLIER) cc_final: 0.7719 (m-10) REVERT: Q 69 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6698 (mp0) REVERT: Q 102 ASP cc_start: 0.7552 (m-30) cc_final: 0.7085 (m-30) REVERT: R 74 MET cc_start: 0.8448 (mmt) cc_final: 0.7922 (mmm) REVERT: R 100 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7413 (mmm160) REVERT: R 104 ASN cc_start: 0.7996 (t0) cc_final: 0.7253 (t0) REVERT: S 3 GLN cc_start: 0.7546 (mt0) cc_final: 0.7308 (mt0) REVERT: S 11 LYS cc_start: 0.9525 (tppt) cc_final: 0.9011 (tptp) REVERT: S 74 ARG cc_start: 0.7610 (ttm-80) cc_final: 0.6821 (mtt-85) REVERT: S 88 MET cc_start: 0.8110 (mmm) cc_final: 0.7841 (mmm) REVERT: T 16 ARG cc_start: 0.7652 (mmt180) cc_final: 0.7298 (mmt180) REVERT: T 49 HIS cc_start: 0.8076 (m-70) cc_final: 0.7667 (m-70) REVERT: T 52 ARG cc_start: 0.8487 (ttm110) cc_final: 0.7698 (ttm110) REVERT: T 57 ARG cc_start: 0.8428 (ptm-80) cc_final: 0.7987 (ptm160) REVERT: T 61 GLN cc_start: 0.8591 (mm-40) cc_final: 0.8102 (mt0) REVERT: T 72 LYS cc_start: 0.9060 (mmmt) cc_final: 0.8557 (mmmm) REVERT: T 79 GLN cc_start: 0.8638 (tp-100) cc_final: 0.8438 (tp-100) REVERT: T 87 ARG cc_start: 0.7956 (tpp-160) cc_final: 0.7663 (tpt90) REVERT: U 40 ASN cc_start: 0.8898 (m-40) cc_final: 0.8417 (m110) REVERT: V 22 VAL cc_start: 0.7773 (t) cc_final: 0.7402 (p) REVERT: W 21 ASP cc_start: 0.8129 (t0) cc_final: 0.7754 (t70) REVERT: W 49 LYS cc_start: 0.8552 (ttpp) cc_final: 0.8024 (tttp) REVERT: X 15 LEU cc_start: 0.8402 (mm) cc_final: 0.8125 (mm) REVERT: X 43 MET cc_start: 0.9055 (mmm) cc_final: 0.8535 (mmm) REVERT: X 69 LYS cc_start: 0.7105 (mttm) cc_final: 0.6873 (mttt) REVERT: X 77 ARG cc_start: 0.8621 (mtm-85) cc_final: 0.7827 (ptp-170) REVERT: Y 20 ASN cc_start: 0.8767 (m-40) cc_final: 0.8466 (t0) REVERT: Y 26 MET cc_start: 0.8682 (ppp) cc_final: 0.8381 (ppp) REVERT: Y 35 TYR cc_start: 0.8343 (m-80) cc_final: 0.8084 (m-80) REVERT: Y 54 GLN cc_start: 0.9354 (tt0) cc_final: 0.8477 (tm-30) REVERT: Y 85 LEU cc_start: 0.7952 (mt) cc_final: 0.7343 (pp) REVERT: Z 8 ASN cc_start: 0.6678 (OUTLIER) cc_final: 0.5583 (p0) REVERT: Z 20 ARG cc_start: 0.7697 (ptp-170) cc_final: 0.7219 (ptp-170) REVERT: Z 24 LYS cc_start: 0.6231 (OUTLIER) cc_final: 0.5172 (mmtt) REVERT: Z 54 ARG cc_start: 0.8507 (mtm180) cc_final: 0.8215 (mmm-85) REVERT: a 209 ILE cc_start: 0.6962 (OUTLIER) cc_final: 0.6692 (mm) REVERT: a 218 MET cc_start: 0.8034 (tpp) cc_final: 0.7423 (tpp) REVERT: 8 20 HIS cc_start: 0.8740 (t70) cc_final: 0.8459 (t-90) REVERT: 8 124 ARG cc_start: 0.8578 (tpt170) cc_final: 0.7741 (ptm-80) REVERT: 8 140 MET cc_start: 0.7583 (ptp) cc_final: 0.6914 (pmm) REVERT: 8 261 MET cc_start: 0.5550 (ttt) cc_final: 0.5025 (ttt) REVERT: 8 369 MET cc_start: 0.5980 (ptp) cc_final: 0.5359 (pmm) outliers start: 396 outliers final: 328 residues processed: 1843 average time/residue: 1.3816 time to fit residues: 4344.7672 Evaluate side-chains 1985 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1630 time to evaluate : 6.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 173 GLN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 100 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 7 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 47 TYR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain E residue 11 LYS Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 72 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 2 ARG Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 22 TYR Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 100 ARG Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 102 LYS Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 48 LYS Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 24 LYS Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 956 optimal weight: 10.0000 chunk 1007 optimal weight: 10.0000 chunk 919 optimal weight: 10.0000 chunk 979 optimal weight: 10.0000 chunk 589 optimal weight: 50.0000 chunk 426 optimal weight: 10.0000 chunk 769 optimal weight: 30.0000 chunk 300 optimal weight: 5.9990 chunk 885 optimal weight: 10.0000 chunk 926 optimal weight: 9.9990 chunk 976 optimal weight: 10.0000 overall best weight: 9.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 18 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 88 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 356 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.4970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.116 165975 Z= 0.431 Angle : 0.809 13.126 247938 Z= 0.407 Chirality : 0.044 0.479 31665 Planarity : 0.006 0.093 13564 Dihedral : 23.721 177.752 82156 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 29.05 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.84 % Favored : 87.97 % Rotamer: Outliers : 7.60 % Allowed : 27.42 % Favored : 64.98 % 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: -2.53 (0.10), residues: 6259 helix: -0.70 (0.11), residues: 1953 sheet: -1.46 (0.16), residues: 1071 loop : -2.42 (0.10), residues: 3235 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.094 0.003 TRP L 102 HIS 0.014 0.002 HIS r 82 PHE 0.055 0.003 PHE K 78 TYR 0.046 0.003 TYR g 25 ARG 0.029 0.001 ARG f 54 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 1630 time to evaluate : 6.461 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 114 GLN cc_start: 0.8596 (OUTLIER) cc_final: 0.8280 (tp-100) REVERT: b 115 ILE cc_start: 0.8658 (OUTLIER) cc_final: 0.7996 (pt) REVERT: b 131 MET cc_start: 0.9293 (mmt) cc_final: 0.9019 (mmm) REVERT: b 161 VAL cc_start: 0.8028 (OUTLIER) cc_final: 0.7764 (t) REVERT: b 224 MET cc_start: 0.8511 (mmt) cc_final: 0.8221 (mmt) REVERT: b 264 LYS cc_start: 0.8616 (ptpp) cc_final: 0.8396 (ptpt) REVERT: c 1 MET cc_start: 0.7473 (OUTLIER) cc_final: 0.7174 (ptt) REVERT: c 89 GLU cc_start: 0.7924 (tp30) cc_final: 0.7381 (pp20) REVERT: c 128 ARG cc_start: 0.8280 (ttm170) cc_final: 0.7587 (tmt170) REVERT: c 173 GLN cc_start: 0.8433 (pm20) cc_final: 0.8039 (pm20) REVERT: c 186 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8723 (mm) REVERT: d 9 GLN cc_start: 0.9174 (mt0) cc_final: 0.8698 (mp10) REVERT: d 60 TRP cc_start: 0.8423 (p90) cc_final: 0.7922 (p90) REVERT: d 115 GLN cc_start: 0.9036 (mm-40) cc_final: 0.8699 (mt0) REVERT: e 7 TYR cc_start: 0.9213 (t80) cc_final: 0.8866 (t80) REVERT: e 35 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.8156 (pp) REVERT: e 37 MET cc_start: 0.8276 (ttt) cc_final: 0.7572 (ttt) REVERT: e 46 LYS cc_start: 0.9018 (mmmt) cc_final: 0.8310 (mmmt) REVERT: e 65 LEU cc_start: 0.6524 (tp) cc_final: 0.6060 (tt) REVERT: e 68 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8231 (mmmt) REVERT: e 77 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9238 (mmtm) REVERT: e 86 CYS cc_start: 0.6508 (OUTLIER) cc_final: 0.5051 (p) REVERT: e 97 GLU cc_start: 0.8909 (pp20) cc_final: 0.8298 (pm20) REVERT: e 119 LYS cc_start: 0.9026 (mttp) cc_final: 0.8627 (mmtm) REVERT: e 174 PHE cc_start: 0.7615 (m-80) cc_final: 0.6699 (m-10) REVERT: f 123 GLU cc_start: 0.8631 (tp30) cc_final: 0.7901 (tm-30) REVERT: f 140 ILE cc_start: 0.7912 (pt) cc_final: 0.7663 (tt) REVERT: f 151 ARG cc_start: 0.8636 (tpp-160) cc_final: 0.8388 (ttm170) REVERT: f 157 LYS cc_start: 0.8662 (mmtm) cc_final: 0.8344 (mttt) REVERT: f 162 ARG cc_start: 0.8949 (ptp-170) cc_final: 0.8745 (mtp180) REVERT: g 7 ASP cc_start: 0.8427 (t0) cc_final: 0.7714 (t0) REVERT: g 8 LYS cc_start: 0.8124 (tppt) cc_final: 0.7914 (tppt) REVERT: g 28 ASN cc_start: 0.8555 (OUTLIER) cc_final: 0.7728 (p0) REVERT: g 42 LYS cc_start: 0.9440 (ptmm) cc_final: 0.8952 (ptmm) REVERT: g 46 PHE cc_start: 0.9379 (m-10) cc_final: 0.8956 (m-80) REVERT: h 38 MET cc_start: 0.8583 (mtt) cc_final: 0.8326 (mtt) REVERT: h 77 VAL cc_start: 0.8547 (m) cc_final: 0.8100 (p) REVERT: i 116 MET cc_start: 0.6368 (tpt) cc_final: 0.4687 (mmm) REVERT: i 128 ILE cc_start: 0.9140 (pt) cc_final: 0.8869 (pt) REVERT: j 27 ARG cc_start: 0.8521 (mpt-90) cc_final: 0.6709 (mpt180) REVERT: j 90 GLU cc_start: 0.7955 (pm20) cc_final: 0.7333 (pm20) REVERT: j 106 LYS cc_start: 0.8653 (ttmt) cc_final: 0.8265 (tttt) REVERT: j 108 MET cc_start: 0.8733 (mtm) cc_final: 0.8427 (mtm) REVERT: j 123 LYS cc_start: 0.8685 (mmmt) cc_final: 0.8382 (mmtm) REVERT: j 130 HIS cc_start: 0.8468 (p90) cc_final: 0.8208 (p90) REVERT: j 138 GLN cc_start: 0.8704 (pm20) cc_final: 0.8356 (pm20) REVERT: k 1 MET cc_start: 0.8059 (tpp) cc_final: 0.7784 (tpp) REVERT: k 20 MET cc_start: 0.7497 (ptm) cc_final: 0.7296 (ptm) REVERT: k 53 LYS cc_start: 0.8547 (mmtm) cc_final: 0.8303 (mmmt) REVERT: k 78 ARG cc_start: 0.8581 (ttm110) cc_final: 0.8158 (ttm110) REVERT: l 36 LYS cc_start: 0.9183 (ptpt) cc_final: 0.8946 (ptpp) REVERT: l 39 LYS cc_start: 0.8788 (mtpt) cc_final: 0.8535 (mtpt) REVERT: m 1 MET cc_start: 0.7211 (tpp) cc_final: 0.6809 (tpp) REVERT: m 28 PHE cc_start: 0.8255 (m-10) cc_final: 0.7692 (m-10) REVERT: m 38 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7663 (ttm-80) REVERT: m 82 MET cc_start: 0.8805 (mmp) cc_final: 0.8397 (mmm) REVERT: m 110 GLU cc_start: 0.8639 (tm-30) cc_final: 0.7899 (tm-30) REVERT: n 62 ASN cc_start: 0.9126 (m110) cc_final: 0.8886 (m-40) REVERT: n 72 ASP cc_start: 0.8167 (t0) cc_final: 0.7456 (t0) REVERT: n 74 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8147 (tm-30) REVERT: n 75 ILE cc_start: 0.9126 (mm) cc_final: 0.8598 (mm) REVERT: n 107 ASN cc_start: 0.8295 (t0) cc_final: 0.7894 (t0) REVERT: o 63 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9006 (tmtt) REVERT: o 69 ASP cc_start: 0.8573 (OUTLIER) cc_final: 0.8237 (p0) REVERT: o 89 ASP cc_start: 0.8728 (p0) cc_final: 0.8337 (p0) REVERT: o 97 PHE cc_start: 0.8491 (m-80) cc_final: 0.8155 (m-80) REVERT: p 24 THR cc_start: 0.8674 (OUTLIER) cc_final: 0.8312 (p) REVERT: p 40 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.8121 (pt0) REVERT: p 100 ARG cc_start: 0.7700 (mtt180) cc_final: 0.7384 (mtt180) REVERT: q 14 LYS cc_start: 0.8891 (mtpt) cc_final: 0.8378 (mptt) REVERT: q 29 ARG cc_start: 0.8128 (mtt90) cc_final: 0.7502 (mtp85) REVERT: q 44 TYR cc_start: 0.8112 (m-80) cc_final: 0.7868 (m-80) REVERT: q 46 TYR cc_start: 0.9150 (t80) cc_final: 0.8867 (t80) REVERT: q 56 PHE cc_start: 0.8876 (m-80) cc_final: 0.8548 (m-80) REVERT: q 58 GLN cc_start: 0.7882 (tp-100) cc_final: 0.6988 (tp-100) REVERT: q 60 TRP cc_start: 0.9014 (m-10) cc_final: 0.8428 (m-10) REVERT: r 31 GLU cc_start: 0.8821 (tp30) cc_final: 0.8269 (tp30) REVERT: r 34 GLU cc_start: 0.9073 (mp0) cc_final: 0.8722 (mp0) REVERT: r 60 LYS cc_start: 0.9047 (mtmm) cc_final: 0.8747 (pttp) REVERT: r 86 GLN cc_start: 0.8421 (mm110) cc_final: 0.8073 (mm110) REVERT: s 31 GLN cc_start: 0.8916 (tp-100) cc_final: 0.8601 (tp-100) REVERT: t 1 MET cc_start: 0.3101 (OUTLIER) cc_final: 0.2752 (mtm) REVERT: t 56 GLU cc_start: 0.8942 (tp30) cc_final: 0.8351 (mm-30) REVERT: u 25 LYS cc_start: 0.9415 (mmmt) cc_final: 0.8687 (mmmm) REVERT: u 45 GLN cc_start: 0.8813 (tp40) cc_final: 0.8341 (tp40) REVERT: v 4 ILE cc_start: 0.8918 (mm) cc_final: 0.8601 (mm) REVERT: v 12 GLN cc_start: 0.8917 (mp10) cc_final: 0.8462 (mp-120) REVERT: v 46 LYS cc_start: 0.9345 (tptt) cc_final: 0.8832 (tptt) REVERT: v 50 MET cc_start: 0.8926 (mtt) cc_final: 0.8346 (mtt) REVERT: v 51 GLN cc_start: 0.8258 (tm-30) cc_final: 0.7764 (tm-30) REVERT: v 55 GLU cc_start: 0.9141 (pm20) cc_final: 0.8720 (pm20) REVERT: v 83 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8612 (mmtp) REVERT: v 87 GLN cc_start: 0.9365 (OUTLIER) cc_final: 0.8744 (mm-40) REVERT: w 17 LEU cc_start: 0.8707 (mt) cc_final: 0.8441 (mm) REVERT: w 20 LYS cc_start: 0.8500 (mmtt) cc_final: 0.8240 (mmtt) REVERT: w 25 GLU cc_start: 0.8378 (tt0) cc_final: 0.7686 (mt-10) REVERT: w 51 ARG cc_start: 0.7953 (tpt170) cc_final: 0.7669 (tpt170) REVERT: x 15 ASN cc_start: 0.8740 (m-40) cc_final: 0.8469 (m110) REVERT: x 36 ARG cc_start: 0.8192 (ttp-170) cc_final: 0.7780 (ttp80) REVERT: x 40 GLU cc_start: 0.8341 (tp30) cc_final: 0.8045 (tp30) REVERT: x 43 LYS cc_start: 0.8884 (tppp) cc_final: 0.8312 (tppt) REVERT: y 13 GLU cc_start: 0.9477 (pt0) cc_final: 0.8990 (pp20) REVERT: y 24 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7741 (mt-10) REVERT: y 28 LEU cc_start: 0.9007 (mt) cc_final: 0.8367 (mt) REVERT: y 31 GLN cc_start: 0.8893 (tp-100) cc_final: 0.8360 (tp-100) REVERT: y 39 GLN cc_start: 0.7460 (mt0) cc_final: 0.7051 (mp10) REVERT: y 42 LEU cc_start: 0.8781 (mt) cc_final: 0.8260 (pp) REVERT: y 44 LYS cc_start: 0.8685 (tttp) cc_final: 0.8417 (ttmm) REVERT: y 49 ASP cc_start: 0.8750 (m-30) cc_final: 0.8106 (t70) REVERT: z 6 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8635 (mp) REVERT: B 11 LYS cc_start: 0.8846 (tptm) cc_final: 0.8466 (tptt) REVERT: B 18 HIS cc_start: 0.8314 (m90) cc_final: 0.7975 (m90) REVERT: B 33 SER cc_start: 0.8264 (m) cc_final: 0.7649 (t) REVERT: B 49 ARG cc_start: 0.8692 (mtp-110) cc_final: 0.8337 (mtm-85) REVERT: C 9 LYS cc_start: 0.5975 (ttpt) cc_final: 0.5566 (ttpp) REVERT: D 41 ARG cc_start: 0.7928 (ttm170) cc_final: 0.7545 (ttp80) REVERT: E 34 LYS cc_start: 0.8993 (ptpt) cc_final: 0.8755 (ptpp) REVERT: E 51 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.7953 (tmtt) REVERT: F 1 MET cc_start: 0.6987 (ptm) cc_final: 0.6524 (ptp) REVERT: G 8 MET cc_start: 0.8727 (ppp) cc_final: 0.8487 (ppp) REVERT: G 53 LEU cc_start: 0.7501 (OUTLIER) cc_final: 0.7055 (mm) REVERT: G 108 GLN cc_start: 0.9066 (mp10) cc_final: 0.8593 (mp10) REVERT: G 132 GLU cc_start: 0.8190 (mp0) cc_final: 0.7275 (mt-10) REVERT: G 138 ARG cc_start: 0.8753 (mtm110) cc_final: 0.8297 (ttt-90) REVERT: H 5 HIS cc_start: 0.7836 (t-90) cc_final: 0.7582 (t-90) REVERT: H 22 PHE cc_start: 0.7577 (t80) cc_final: 0.6596 (t80) REVERT: H 33 ASP cc_start: 0.8726 (m-30) cc_final: 0.8429 (m-30) REVERT: H 58 ARG cc_start: 0.8541 (ttm110) cc_final: 0.8165 (mtm180) REVERT: H 122 GLN cc_start: 0.9239 (pt0) cc_final: 0.8902 (pm20) REVERT: H 133 MET cc_start: 0.8124 (ptm) cc_final: 0.7598 (ptp) REVERT: H 151 GLU cc_start: 0.8530 (tp30) cc_final: 0.8260 (tt0) REVERT: H 169 GLU cc_start: 0.7997 (tp30) cc_final: 0.7703 (tp30) REVERT: I 73 ASN cc_start: 0.8999 (m-40) cc_final: 0.8042 (m110) REVERT: I 74 TYR cc_start: 0.7270 (m-80) cc_final: 0.6993 (m-80) REVERT: I 75 TYR cc_start: 0.8521 (t80) cc_final: 0.7931 (t80) REVERT: I 77 GLU cc_start: 0.8471 (mt-10) cc_final: 0.8132 (mt-10) REVERT: I 181 PHE cc_start: 0.8047 (t80) cc_final: 0.7676 (t80) REVERT: J 11 GLN cc_start: 0.8988 (pp30) cc_final: 0.8611 (pp30) REVERT: J 63 MET cc_start: 0.8651 (tpp) cc_final: 0.8138 (tpp) REVERT: J 64 GLU cc_start: 0.8387 (mp0) cc_final: 0.7989 (pt0) REVERT: J 68 ARG cc_start: 0.8179 (ptp-110) cc_final: 0.7809 (ptp90) REVERT: J 69 ASN cc_start: 0.8257 (t0) cc_final: 0.7760 (t0) REVERT: J 92 ARG cc_start: 0.7753 (OUTLIER) cc_final: 0.7470 (mpp80) REVERT: J 96 GLN cc_start: 0.8713 (mt0) cc_final: 0.8088 (mt0) REVERT: J 123 LEU cc_start: 0.9249 (pp) cc_final: 0.8484 (pp) REVERT: J 127 TYR cc_start: 0.8338 (m-80) cc_final: 0.8050 (m-80) REVERT: J 144 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8279 (mm-30) REVERT: K 2 ARG cc_start: 0.7132 (mtt180) cc_final: 0.6799 (mtt180) REVERT: K 5 GLU cc_start: 0.8402 (tp30) cc_final: 0.7983 (tp30) REVERT: K 21 MET cc_start: 0.8271 (tpp) cc_final: 0.7982 (tpp) REVERT: L 94 ARG cc_start: 0.9131 (ttt90) cc_final: 0.8322 (tpp-160) REVERT: L 105 GLU cc_start: 0.8062 (tp30) cc_final: 0.7659 (pt0) REVERT: L 115 MET cc_start: 0.8836 (mmm) cc_final: 0.8468 (mmm) REVERT: M 57 GLU cc_start: 0.8711 (tp30) cc_final: 0.8059 (tp30) REVERT: M 58 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8754 (mt) REVERT: M 59 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7003 (mm-30) REVERT: M 87 ARG cc_start: 0.8527 (mpt90) cc_final: 0.8033 (mtm180) REVERT: M 91 LEU cc_start: 0.9021 (mt) cc_final: 0.8704 (mt) REVERT: M 95 MET cc_start: 0.7032 (mmt) cc_final: 0.6362 (mmp) REVERT: M 128 VAL cc_start: 0.8853 (t) cc_final: 0.8619 (m) REVERT: N 19 PHE cc_start: 0.6586 (m-80) cc_final: 0.5937 (m-10) REVERT: N 102 PHE cc_start: 0.8325 (t80) cc_final: 0.7990 (t80) REVERT: N 113 LYS cc_start: 0.7651 (tttm) cc_final: 0.7180 (tptp) REVERT: N 114 LYS cc_start: 0.7446 (mtmt) cc_final: 0.7157 (mttt) REVERT: O 56 HIS cc_start: 0.8346 (t-90) cc_final: 0.8061 (t-90) REVERT: O 88 MET cc_start: 0.9360 (mmm) cc_final: 0.8976 (mpp) REVERT: P 36 ARG cc_start: 0.8193 (tpt170) cc_final: 0.7549 (mtm110) REVERT: P 86 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8280 (ptpt) REVERT: P 92 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7834 (ttp80) REVERT: Q 60 PHE cc_start: 0.8256 (OUTLIER) cc_final: 0.7819 (m-10) REVERT: Q 69 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6587 (mp0) REVERT: Q 102 ASP cc_start: 0.7599 (m-30) cc_final: 0.7113 (m-30) REVERT: R 74 MET cc_start: 0.8481 (mmt) cc_final: 0.7959 (mmm) REVERT: R 100 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7317 (mmm160) REVERT: R 104 ASN cc_start: 0.8155 (t0) cc_final: 0.7360 (t0) REVERT: S 3 GLN cc_start: 0.7589 (mt0) cc_final: 0.7379 (mt0) REVERT: S 11 LYS cc_start: 0.9533 (tppt) cc_final: 0.9032 (tptp) REVERT: S 74 ARG cc_start: 0.7570 (ttm-80) cc_final: 0.6803 (mtt-85) REVERT: S 88 MET cc_start: 0.8182 (mmm) cc_final: 0.7905 (mmm) REVERT: T 49 HIS cc_start: 0.8142 (m-70) cc_final: 0.7752 (m-70) REVERT: T 52 ARG cc_start: 0.8498 (ttm110) cc_final: 0.7706 (ttm110) REVERT: T 57 ARG cc_start: 0.8385 (ptm-80) cc_final: 0.7965 (ptm160) REVERT: T 61 GLN cc_start: 0.8601 (mm-40) cc_final: 0.8109 (mt0) REVERT: T 72 LYS cc_start: 0.9113 (mmmt) cc_final: 0.8623 (mmmm) REVERT: T 79 GLN cc_start: 0.8640 (tp-100) cc_final: 0.8440 (tp-100) REVERT: T 87 ARG cc_start: 0.8019 (tpp-160) cc_final: 0.7664 (tpt90) REVERT: U 40 ASN cc_start: 0.9024 (m-40) cc_final: 0.8698 (m110) REVERT: V 16 MET cc_start: 0.8046 (tpp) cc_final: 0.6382 (tpp) REVERT: V 22 VAL cc_start: 0.7783 (t) cc_final: 0.7396 (p) REVERT: V 39 ARG cc_start: 0.8699 (mmt-90) cc_final: 0.8378 (mmp-170) REVERT: V 66 LEU cc_start: 0.8340 (mt) cc_final: 0.7941 (mp) REVERT: W 21 ASP cc_start: 0.8169 (t0) cc_final: 0.7773 (t70) REVERT: W 49 LYS cc_start: 0.8562 (ttpp) cc_final: 0.8055 (tttp) REVERT: X 15 LEU cc_start: 0.8438 (mm) cc_final: 0.8211 (mm) REVERT: X 43 MET cc_start: 0.9061 (mmm) cc_final: 0.8507 (mmm) REVERT: X 69 LYS cc_start: 0.7147 (mttm) cc_final: 0.6673 (mtmt) REVERT: X 77 ARG cc_start: 0.8651 (mtm-85) cc_final: 0.8017 (ptp-110) REVERT: Y 20 ASN cc_start: 0.8798 (m-40) cc_final: 0.8526 (t0) REVERT: Y 26 MET cc_start: 0.8733 (ppp) cc_final: 0.8431 (ppp) REVERT: Y 35 TYR cc_start: 0.8405 (m-80) cc_final: 0.8173 (m-80) REVERT: Y 53 MET cc_start: 0.8863 (tpt) cc_final: 0.8574 (tpt) REVERT: Y 54 GLN cc_start: 0.9381 (tt0) cc_final: 0.8634 (tm-30) REVERT: Z 8 ASN cc_start: 0.6623 (OUTLIER) cc_final: 0.5608 (p0) REVERT: Z 24 LYS cc_start: 0.6355 (OUTLIER) cc_final: 0.5269 (mmtt) REVERT: Z 54 ARG cc_start: 0.8494 (mtm180) cc_final: 0.8238 (mmm-85) REVERT: a 209 ILE cc_start: 0.7017 (OUTLIER) cc_final: 0.6698 (mm) REVERT: a 218 MET cc_start: 0.8043 (tpp) cc_final: 0.7412 (tpp) REVERT: 8 20 HIS cc_start: 0.8727 (t70) cc_final: 0.8433 (t-90) REVERT: 8 124 ARG cc_start: 0.8664 (tpt170) cc_final: 0.7756 (ptm-80) REVERT: 8 261 MET cc_start: 0.5461 (ttt) cc_final: 0.4970 (ttt) REVERT: 8 286 GLU cc_start: 0.9368 (mp0) cc_final: 0.8055 (tt0) REVERT: 8 369 MET cc_start: 0.6158 (ptp) cc_final: 0.5345 (pmm) outliers start: 395 outliers final: 330 residues processed: 1821 average time/residue: 1.4044 time to fit residues: 4388.0403 Evaluate side-chains 1971 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1614 time to evaluate : 6.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 141 MET Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 15 LEU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 18 GLN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 103 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 9 PHE Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 38 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 47 TYR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain E residue 11 LYS Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 9 LEU Chi-restraints excluded: chain G residue 10 LYS Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 72 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 2 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 22 TYR Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 100 ARG Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 102 LYS Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W 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 3 SER Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 48 LYS Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 24 LYS Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 643 optimal weight: 20.0000 chunk 1036 optimal weight: 20.0000 chunk 632 optimal weight: 10.0000 chunk 491 optimal weight: 5.9990 chunk 720 optimal weight: 10.0000 chunk 1086 optimal weight: 50.0000 chunk 1000 optimal weight: 10.0000 chunk 865 optimal weight: 10.0000 chunk 89 optimal weight: 7.9990 chunk 668 optimal weight: 10.0000 chunk 530 optimal weight: 20.0000 overall best weight: 8.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 259 ASN c 49 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 169 HIS ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 31 GLN O 64 GLN P 63 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8223 moved from start: 0.5165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 165975 Z= 0.413 Angle : 0.803 17.375 247938 Z= 0.405 Chirality : 0.044 0.488 31665 Planarity : 0.006 0.095 13564 Dihedral : 23.845 176.550 82156 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 29.10 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.90 % Favored : 87.91 % Rotamer: Outliers : 7.19 % Allowed : 28.33 % Favored : 64.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.59 (0.10), residues: 6259 helix: -0.75 (0.11), residues: 1963 sheet: -1.47 (0.16), residues: 1062 loop : -2.47 (0.10), residues: 3234 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.003 TRP L 102 HIS 0.015 0.002 HIS r 82 PHE 0.052 0.003 PHE K 78 TYR 0.036 0.003 TYR g 25 ARG 0.019 0.001 ARG f 54 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12518 Ramachandran restraints generated. 6259 Oldfield, 0 Emsley, 6259 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2018 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1644 time to evaluate : 6.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 114 GLN cc_start: 0.8601 (OUTLIER) cc_final: 0.8279 (tp-100) REVERT: b 115 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.7989 (pt) REVERT: b 131 MET cc_start: 0.9294 (mmt) cc_final: 0.9006 (mmm) REVERT: b 161 VAL cc_start: 0.8027 (OUTLIER) cc_final: 0.7782 (t) REVERT: b 224 MET cc_start: 0.8531 (mmt) cc_final: 0.8303 (mmt) REVERT: c 1 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.7064 (ptt) REVERT: c 89 GLU cc_start: 0.7883 (tp30) cc_final: 0.7361 (pp20) REVERT: c 128 ARG cc_start: 0.8226 (ttm170) cc_final: 0.7570 (tmt170) REVERT: c 186 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8718 (mm) REVERT: d 1 MET cc_start: 0.6338 (pmm) cc_final: 0.6028 (pmm) REVERT: d 9 GLN cc_start: 0.9162 (mt0) cc_final: 0.8679 (mp10) REVERT: d 60 TRP cc_start: 0.8390 (p90) cc_final: 0.7880 (p90) REVERT: d 115 GLN cc_start: 0.8955 (mm-40) cc_final: 0.8351 (mt0) REVERT: e 7 TYR cc_start: 0.9221 (t80) cc_final: 0.8920 (t80) REVERT: e 37 MET cc_start: 0.8247 (ttt) cc_final: 0.7489 (ttt) REVERT: e 65 LEU cc_start: 0.6461 (tp) cc_final: 0.6037 (tt) REVERT: e 68 LYS cc_start: 0.8613 (mmmt) cc_final: 0.8228 (mmmt) REVERT: e 77 LYS cc_start: 0.9531 (OUTLIER) cc_final: 0.9221 (mmtm) REVERT: e 86 CYS cc_start: 0.6537 (OUTLIER) cc_final: 0.5189 (p) REVERT: e 119 LYS cc_start: 0.9063 (mttp) cc_final: 0.8623 (mmtm) REVERT: e 174 PHE cc_start: 0.7527 (m-80) cc_final: 0.6562 (m-10) REVERT: f 82 PHE cc_start: 0.8656 (m-80) cc_final: 0.8344 (m-10) REVERT: f 140 ILE cc_start: 0.8009 (pt) cc_final: 0.7757 (tt) REVERT: f 151 ARG cc_start: 0.8604 (tpp-160) cc_final: 0.8311 (ttm170) REVERT: f 157 LYS cc_start: 0.8698 (mmtm) cc_final: 0.8165 (mtmm) REVERT: f 162 ARG cc_start: 0.8938 (ptp-170) cc_final: 0.8731 (mtp180) REVERT: g 7 ASP cc_start: 0.8312 (t0) cc_final: 0.7699 (t0) REVERT: g 28 ASN cc_start: 0.8489 (OUTLIER) cc_final: 0.7685 (p0) REVERT: g 42 LYS cc_start: 0.9427 (ptmm) cc_final: 0.8921 (ptmm) REVERT: g 46 PHE cc_start: 0.9385 (m-10) cc_final: 0.8961 (m-80) REVERT: h 38 MET cc_start: 0.8650 (mtt) cc_final: 0.8390 (mtt) REVERT: h 77 VAL cc_start: 0.8461 (m) cc_final: 0.7970 (p) REVERT: i 116 MET cc_start: 0.6738 (tpt) cc_final: 0.4854 (mmm) REVERT: j 27 ARG cc_start: 0.8529 (mpt-90) cc_final: 0.6687 (mpt180) REVERT: j 90 GLU cc_start: 0.7967 (pm20) cc_final: 0.7342 (pm20) REVERT: j 99 ARG cc_start: 0.8469 (mmp80) cc_final: 0.8229 (mmm160) REVERT: j 106 LYS cc_start: 0.8640 (ttmt) cc_final: 0.8240 (tttt) REVERT: j 108 MET cc_start: 0.8750 (mtm) cc_final: 0.8398 (mtm) REVERT: j 123 LYS cc_start: 0.8689 (mmmt) cc_final: 0.8384 (mmtm) REVERT: j 130 HIS cc_start: 0.8455 (p90) cc_final: 0.8195 (p90) REVERT: j 138 GLN cc_start: 0.8700 (pm20) cc_final: 0.8346 (pm20) REVERT: k 1 MET cc_start: 0.8056 (tpp) cc_final: 0.7770 (tpp) REVERT: k 53 LYS cc_start: 0.8569 (mmtm) cc_final: 0.8348 (mmmt) REVERT: k 116 ILE cc_start: 0.8938 (pt) cc_final: 0.8710 (tp) REVERT: l 36 LYS cc_start: 0.9130 (ptpt) cc_final: 0.8900 (ptpp) REVERT: l 39 LYS cc_start: 0.8774 (mtpt) cc_final: 0.8550 (mtpt) REVERT: m 1 MET cc_start: 0.7303 (tpp) cc_final: 0.6867 (tpp) REVERT: m 18 ARG cc_start: 0.8702 (mtp-110) cc_final: 0.7832 (mtp180) REVERT: m 28 PHE cc_start: 0.8257 (m-10) cc_final: 0.7697 (m-10) REVERT: m 82 MET cc_start: 0.8821 (mmp) cc_final: 0.8380 (mmm) REVERT: m 110 GLU cc_start: 0.8639 (tm-30) cc_final: 0.7914 (tm-30) REVERT: n 62 ASN cc_start: 0.9129 (m110) cc_final: 0.8901 (m-40) REVERT: n 72 ASP cc_start: 0.8176 (t0) cc_final: 0.7441 (t0) REVERT: n 74 GLU cc_start: 0.8677 (tm-30) cc_final: 0.8123 (tm-30) REVERT: n 75 ILE cc_start: 0.9115 (mm) cc_final: 0.8602 (mm) REVERT: n 107 ASN cc_start: 0.8270 (t0) cc_final: 0.7867 (t0) REVERT: o 63 LYS cc_start: 0.9724 (mmtp) cc_final: 0.8993 (tmtt) REVERT: o 69 ASP cc_start: 0.8576 (OUTLIER) cc_final: 0.8214 (p0) REVERT: o 97 PHE cc_start: 0.8480 (m-80) cc_final: 0.8141 (m-80) REVERT: p 2 ASN cc_start: 0.8806 (m-40) cc_final: 0.7862 (p0) REVERT: p 40 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8128 (pt0) REVERT: p 100 ARG cc_start: 0.7556 (mtt180) cc_final: 0.7083 (mtt180) REVERT: q 14 LYS cc_start: 0.8949 (mtpt) cc_final: 0.8477 (mptt) REVERT: q 29 ARG cc_start: 0.8201 (mtt90) cc_final: 0.7506 (mtp85) REVERT: q 32 ARG cc_start: 0.8680 (ttm170) cc_final: 0.7891 (ttm110) REVERT: q 44 TYR cc_start: 0.8020 (m-80) cc_final: 0.7639 (m-80) REVERT: q 46 TYR cc_start: 0.9212 (t80) cc_final: 0.8916 (t80) REVERT: q 58 GLN cc_start: 0.7869 (tp-100) cc_final: 0.7002 (tp-100) REVERT: q 60 TRP cc_start: 0.9014 (m-10) cc_final: 0.8427 (m-10) REVERT: r 31 GLU cc_start: 0.8801 (tp30) cc_final: 0.8232 (tp30) REVERT: r 60 LYS cc_start: 0.9052 (mtmm) cc_final: 0.8740 (pttp) REVERT: r 82 HIS cc_start: 0.8337 (t-170) cc_final: 0.7851 (t70) REVERT: r 86 GLN cc_start: 0.8417 (mm110) cc_final: 0.8068 (mm110) REVERT: s 31 GLN cc_start: 0.8908 (tp-100) cc_final: 0.8588 (tp-100) REVERT: t 1 MET cc_start: 0.2985 (OUTLIER) cc_final: 0.2620 (mtm) REVERT: t 56 GLU cc_start: 0.8992 (tp30) cc_final: 0.8365 (mm-30) REVERT: u 45 GLN cc_start: 0.8812 (tp40) cc_final: 0.8314 (tp40) REVERT: v 4 ILE cc_start: 0.8905 (mm) cc_final: 0.8660 (mm) REVERT: v 12 GLN cc_start: 0.8907 (mp10) cc_final: 0.8450 (mp-120) REVERT: v 51 GLN cc_start: 0.8316 (tm-30) cc_final: 0.7825 (tm-30) REVERT: v 55 GLU cc_start: 0.9113 (pm20) cc_final: 0.8800 (pm20) REVERT: v 83 LYS cc_start: 0.8999 (mmtt) cc_final: 0.8628 (mmtp) REVERT: v 87 GLN cc_start: 0.9342 (OUTLIER) cc_final: 0.8805 (mm-40) REVERT: w 20 LYS cc_start: 0.8463 (mmtt) cc_final: 0.8146 (mmtt) REVERT: w 51 ARG cc_start: 0.7955 (tpt170) cc_final: 0.7668 (tpt170) REVERT: x 15 ASN cc_start: 0.8729 (m-40) cc_final: 0.8473 (m110) REVERT: x 36 ARG cc_start: 0.8183 (ttp-170) cc_final: 0.7765 (ttp80) REVERT: x 40 GLU cc_start: 0.8314 (tp30) cc_final: 0.8035 (tp30) REVERT: x 43 LYS cc_start: 0.8891 (tppp) cc_final: 0.8308 (tppt) REVERT: x 60 LYS cc_start: 0.8998 (mtpp) cc_final: 0.8698 (ttmt) REVERT: y 24 GLU cc_start: 0.8499 (mt-10) cc_final: 0.7794 (mt-10) REVERT: y 28 LEU cc_start: 0.8964 (mt) cc_final: 0.8319 (mt) REVERT: y 31 GLN cc_start: 0.8832 (tp-100) cc_final: 0.8349 (tp-100) REVERT: y 39 GLN cc_start: 0.7395 (mt0) cc_final: 0.7023 (mp10) REVERT: y 42 LEU cc_start: 0.8837 (mt) cc_final: 0.8319 (pp) REVERT: y 44 LYS cc_start: 0.8707 (tttp) cc_final: 0.8466 (ttmm) REVERT: y 49 ASP cc_start: 0.8747 (m-30) cc_final: 0.8104 (t70) REVERT: B 11 LYS cc_start: 0.8861 (tptm) cc_final: 0.8475 (tptt) REVERT: B 18 HIS cc_start: 0.8336 (m90) cc_final: 0.8032 (m90) REVERT: B 33 SER cc_start: 0.8233 (m) cc_final: 0.7607 (t) REVERT: B 49 ARG cc_start: 0.8712 (mtp-110) cc_final: 0.8336 (mtm-85) REVERT: C 9 LYS cc_start: 0.6080 (ttpt) cc_final: 0.5721 (ttpp) REVERT: D 14 ARG cc_start: 0.8669 (mmt90) cc_final: 0.8249 (mtt180) REVERT: D 41 ARG cc_start: 0.7966 (ttm170) cc_final: 0.7600 (ttp80) REVERT: E 34 LYS cc_start: 0.9035 (ptpt) cc_final: 0.8763 (ptpp) REVERT: E 51 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.7805 (tmtt) REVERT: F 1 MET cc_start: 0.6969 (ptm) cc_final: 0.6503 (ptp) REVERT: G 6 ARG cc_start: 0.9121 (mmm-85) cc_final: 0.8711 (mmp80) REVERT: G 8 MET cc_start: 0.8711 (ppp) cc_final: 0.8485 (ppp) REVERT: G 108 GLN cc_start: 0.9045 (mp10) cc_final: 0.8643 (mp10) REVERT: G 135 MET cc_start: 0.9221 (ptp) cc_final: 0.9013 (ptp) REVERT: G 138 ARG cc_start: 0.8759 (mtm110) cc_final: 0.8251 (ttt-90) REVERT: H 5 HIS cc_start: 0.7723 (t-90) cc_final: 0.7444 (t-90) REVERT: H 22 PHE cc_start: 0.7585 (t80) cc_final: 0.6576 (t80) REVERT: H 33 ASP cc_start: 0.8812 (m-30) cc_final: 0.8520 (m-30) REVERT: H 58 ARG cc_start: 0.8431 (ttm110) cc_final: 0.7626 (mtt-85) REVERT: H 133 MET cc_start: 0.8126 (ptm) cc_final: 0.7616 (ptp) REVERT: H 155 ARG cc_start: 0.5620 (mtp85) cc_final: 0.5334 (mtp85) REVERT: H 169 GLU cc_start: 0.8016 (tp30) cc_final: 0.7722 (tp30) REVERT: I 73 ASN cc_start: 0.9026 (m-40) cc_final: 0.8070 (m110) REVERT: I 74 TYR cc_start: 0.7218 (m-80) cc_final: 0.6894 (m-80) REVERT: I 75 TYR cc_start: 0.8520 (t80) cc_final: 0.7972 (t80) REVERT: I 77 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8166 (mt-10) REVERT: I 181 PHE cc_start: 0.7996 (t80) cc_final: 0.7637 (t80) REVERT: J 11 GLN cc_start: 0.9007 (pp30) cc_final: 0.8612 (pp30) REVERT: J 63 MET cc_start: 0.8654 (tpp) cc_final: 0.8159 (tpp) REVERT: J 64 GLU cc_start: 0.8437 (mp0) cc_final: 0.8050 (pt0) REVERT: J 68 ARG cc_start: 0.8114 (ptp-110) cc_final: 0.7669 (ptp90) REVERT: J 69 ASN cc_start: 0.8201 (t0) cc_final: 0.7580 (t0) REVERT: J 92 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.7475 (mpp80) REVERT: J 96 GLN cc_start: 0.8719 (mt0) cc_final: 0.8388 (mt0) REVERT: J 123 LEU cc_start: 0.9228 (pp) cc_final: 0.8676 (pp) REVERT: J 144 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8277 (mm-30) REVERT: K 2 ARG cc_start: 0.7204 (mtt180) cc_final: 0.6894 (mtt180) REVERT: K 5 GLU cc_start: 0.8371 (tp30) cc_final: 0.7940 (tp30) REVERT: L 94 ARG cc_start: 0.9125 (ttt90) cc_final: 0.8431 (tpp-160) REVERT: L 105 GLU cc_start: 0.7969 (tp30) cc_final: 0.7642 (pt0) REVERT: L 115 MET cc_start: 0.8905 (mmm) cc_final: 0.8610 (mmm) REVERT: M 57 GLU cc_start: 0.8738 (tp30) cc_final: 0.8075 (tp30) REVERT: M 58 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8725 (mt) REVERT: M 59 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7057 (mm-30) REVERT: M 87 ARG cc_start: 0.8551 (mpt90) cc_final: 0.8048 (mtm180) REVERT: M 91 LEU cc_start: 0.9042 (mt) cc_final: 0.8711 (mt) REVERT: M 95 MET cc_start: 0.7073 (mmt) cc_final: 0.6389 (mmp) REVERT: N 19 PHE cc_start: 0.6153 (m-80) cc_final: 0.5721 (m-10) REVERT: N 113 LYS cc_start: 0.7626 (tttm) cc_final: 0.7168 (tptp) REVERT: N 114 LYS cc_start: 0.7460 (mtmt) cc_final: 0.7154 (mttt) REVERT: O 88 MET cc_start: 0.9384 (mmm) cc_final: 0.9027 (mpp) REVERT: P 36 ARG cc_start: 0.8149 (tpt170) cc_final: 0.7228 (mtm110) REVERT: P 86 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8233 (ptpt) REVERT: P 92 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7865 (ttp80) REVERT: Q 60 PHE cc_start: 0.8229 (OUTLIER) cc_final: 0.7809 (m-10) REVERT: Q 69 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6573 (mp0) REVERT: Q 102 ASP cc_start: 0.7617 (m-30) cc_final: 0.7132 (m-30) REVERT: R 74 MET cc_start: 0.8447 (mmt) cc_final: 0.7929 (mmm) REVERT: R 100 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7335 (mmm160) REVERT: R 104 ASN cc_start: 0.8123 (t0) cc_final: 0.7362 (t0) REVERT: S 11 LYS cc_start: 0.9555 (tppt) cc_final: 0.9058 (tptp) REVERT: S 74 ARG cc_start: 0.7590 (ttm-80) cc_final: 0.6827 (mtt-85) REVERT: S 88 MET cc_start: 0.8216 (mmm) cc_final: 0.7917 (mmm) REVERT: T 49 HIS cc_start: 0.8130 (m-70) cc_final: 0.7734 (m-70) REVERT: T 52 ARG cc_start: 0.8496 (ttm110) cc_final: 0.7703 (ttm110) REVERT: T 61 GLN cc_start: 0.8599 (mm-40) cc_final: 0.8134 (mt0) REVERT: T 72 LYS cc_start: 0.9171 (mmmt) cc_final: 0.8668 (mmmm) REVERT: T 87 ARG cc_start: 0.7807 (tpp-160) cc_final: 0.7428 (tpp-160) REVERT: U 40 ASN cc_start: 0.8927 (m-40) cc_final: 0.8550 (m-40) REVERT: V 66 LEU cc_start: 0.8487 (mt) cc_final: 0.8225 (mp) REVERT: W 21 ASP cc_start: 0.8133 (t0) cc_final: 0.7736 (t70) REVERT: W 49 LYS cc_start: 0.8569 (ttpp) cc_final: 0.8035 (tttp) REVERT: X 15 LEU cc_start: 0.8519 (mm) cc_final: 0.8211 (mm) REVERT: X 43 MET cc_start: 0.9086 (mmm) cc_final: 0.8568 (mmm) REVERT: X 69 LYS cc_start: 0.7166 (mttm) cc_final: 0.6637 (mtmt) REVERT: X 77 ARG cc_start: 0.8668 (mtm-85) cc_final: 0.8117 (ptp-170) REVERT: Y 20 ASN cc_start: 0.8806 (m-40) cc_final: 0.8583 (t0) REVERT: Y 26 MET cc_start: 0.8729 (ppp) cc_final: 0.8416 (ppp) REVERT: Y 35 TYR cc_start: 0.8427 (m-80) cc_final: 0.8177 (m-80) REVERT: Y 53 MET cc_start: 0.8762 (tpt) cc_final: 0.8273 (tpt) REVERT: Y 54 GLN cc_start: 0.9395 (tt0) cc_final: 0.8604 (tm-30) REVERT: Y 70 LYS cc_start: 0.8726 (pttm) cc_final: 0.7968 (ptpt) REVERT: Z 8 ASN cc_start: 0.6343 (OUTLIER) cc_final: 0.5285 (p0) REVERT: Z 24 LYS cc_start: 0.6490 (OUTLIER) cc_final: 0.5347 (mmtt) REVERT: a 209 ILE cc_start: 0.7273 (OUTLIER) cc_final: 0.6988 (mm) REVERT: a 218 MET cc_start: 0.8031 (tpp) cc_final: 0.7536 (tpp) REVERT: 8 20 HIS cc_start: 0.8698 (t70) cc_final: 0.8414 (t-90) REVERT: 8 70 TYR cc_start: 0.5613 (OUTLIER) cc_final: 0.4807 (p90) REVERT: 8 124 ARG cc_start: 0.8603 (tpt170) cc_final: 0.7634 (ptm-80) REVERT: 8 140 MET cc_start: 0.7803 (ptp) cc_final: 0.7238 (pmm) REVERT: 8 261 MET cc_start: 0.5463 (ttt) cc_final: 0.4981 (ttt) REVERT: 8 286 GLU cc_start: 0.9346 (mp0) cc_final: 0.7957 (tt0) REVERT: 8 369 MET cc_start: 0.6229 (ptp) cc_final: 0.5377 (pmm) outliers start: 374 outliers final: 324 residues processed: 1821 average time/residue: 1.3641 time to fit residues: 4258.9878 Evaluate side-chains 1952 residues out of total 5200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1605 time to evaluate : 6.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 129 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 193 GLU Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 259 ASN Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 29 HIS Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 141 MET Chi-restraints excluded: chain e residue 15 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 77 LYS Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 100 GLU Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 18 GLN Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 137 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 71 LYS Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 27 LEU Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 107 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 9 PHE Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 76 LYS Chi-restraints excluded: chain m residue 100 LYS Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 73 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 102 HIS Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 74 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 76 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 47 TYR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain E residue 11 LYS Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 9 LEU Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 171 ARG Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 25 LYS Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 72 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain N residue 31 GLN Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 92 ARG Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 104 PHE Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain Q residue 2 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 45 ASN Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 108 ASP Chi-restraints excluded: chain R residue 2 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 22 TYR Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 58 GLU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 100 ARG Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 38 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W 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 3 SER Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 73 PHE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 48 LYS Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 24 LYS Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 74 THR Chi-restraints excluded: chain 8 residue 141 VAL Chi-restraints excluded: chain 8 residue 220 SER Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 392 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1091 random chunks: chunk 687 optimal weight: 10.0000 chunk 921 optimal weight: 10.0000 chunk 265 optimal weight: 6.9990 chunk 798 optimal weight: 10.0000 chunk 127 optimal weight: 50.0000 chunk 240 optimal weight: 9.9990 chunk 866 optimal weight: 10.0000 chunk 362 optimal weight: 6.9990 chunk 890 optimal weight: 10.0000 chunk 109 optimal weight: 8.9990 chunk 159 optimal weight: 1.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 18 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 19 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 56 HIS O 64 GLN P 63 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 47 GLN Y 51 ASN ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.113106 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.086364 restraints weight = 479503.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.088653 restraints weight = 147539.317| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.089973 restraints weight = 76086.728| |-----------------------------------------------------------------------------| r_work (final): 0.3449 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3449 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3449 r_free = 0.3449 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3448 r_free = 0.3448 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.52 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3448 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.5196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 165975 Z= 0.342 Angle : 0.759 14.555 247938 Z= 0.385 Chirality : 0.042 0.452 31665 Planarity : 0.006 0.093 13564 Dihedral : 23.835 177.004 82156 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 26.89 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.57 % Favored : 88.24 % Rotamer: Outliers : 7.06 % Allowed : 28.60 % Favored : 64.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.10), residues: 6259 helix: -0.70 (0.11), residues: 1960 sheet: -1.49 (0.16), residues: 1044 loop : -2.38 (0.10), residues: 3255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP G 103 HIS 0.016 0.002 HIS r 82 PHE 0.055 0.002 PHE K 78 TYR 0.044 0.003 TYR g 25 ARG 0.018 0.001 ARG f 94 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55457.66 seconds wall clock time: 964 minutes 7.12 seconds (57847.12 seconds total)