Starting phenix.real_space_refine on Tue Mar 26 17:51:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdm_21641/03_2024/6wdm_21641_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.121 sd= 0.992 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4803 5.49 5 S 154 5.16 5 C 75485 2.51 5 N 27961 2.21 5 O 41817 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 81": "OE1" <-> "OE2" Residue "b GLU 144": "OE1" <-> "OE2" Residue "b TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 184": "OE1" <-> "OE2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "b ASP 228": "OD1" <-> "OD2" Residue "b PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ASP 22": "OD1" <-> "OD2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d ASP 145": "OD1" <-> "OD2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "e ASP 143": "OD1" <-> "OD2" Residue "e GLU 163": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f GLU 41": "OE1" <-> "OE2" Residue "f ASP 59": "OD1" <-> "OD2" Residue "f ASP 136": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g ASP 7": "OD1" <-> "OD2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g ASP 101": "OD1" <-> "OD2" Residue "g GLU 109": "OE1" <-> "OE2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g GLU 137": "OE1" <-> "OE2" Residue "h ASP 7": "OD1" <-> "OD2" Residue "h PHE 76": "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 "h GLU 116": "OE1" <-> "OE2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i ASP 120": "OD1" <-> "OD2" Residue "i GLU 129": "OE1" <-> "OE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j GLU 9": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ASP 14": "OD1" <-> "OD2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k ASP 12": "OD1" <-> "OD2" Residue "k ASP 80": "OD1" <-> "OD2" Residue "k GLU 92": "OE1" <-> "OE2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l GLU 115": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m GLU 75": "OE1" <-> "OE2" Residue "m GLU 104": "OE1" <-> "OE2" 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 GLU 43": "OE1" <-> "OE2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ASP 72": "OD1" <-> "OD2" Residue "n GLU 82": "OE1" <-> "OE2" Residue "n PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ASP 2": "OD1" <-> "OD2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ASP 89": "OD1" <-> "OD2" Residue "o ASP 93": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p GLU 8": "OE1" <-> "OE2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 70": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "p GLU 111": "OE1" <-> "OE2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 96": "OD1" <-> "OD2" Residue "q ASP 101": "OD1" <-> "OD2" 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 "r ASP 95": "OD1" <-> "OD2" Residue "s ASP 34": "OD1" <-> "OD2" Residue "s ASP 62": "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 18": "OE1" <-> "OE2" Residue "t GLU 42": "OE1" <-> "OE2" Residue "t GLU 54": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u GLU 59": "OE1" <-> "OE2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 11": "OE1" <-> "OE2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v GLU 55": "OE1" <-> "OE2" Residue "w GLU 13": "OE1" <-> "OE2" Residue "x GLU 75": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ASP 49": "OD1" <-> "OD2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 38": "OE1" <-> "OE2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ASP 45": "OD1" <-> "OD2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 122": "OD1" <-> "OD2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G GLU 222": "OE1" <-> "OE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H ASP 92": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 151": "OE1" <-> "OE2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I GLU 34": "OE1" <-> "OE2" Residue "I ASP 49": "OD1" <-> "OD2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "K ASP 72": "OD1" <-> "OD2" Residue "L GLU 73": "OE1" <-> "OE2" Residue "L ASP 125": "OD1" <-> "OD2" Residue "M GLU 42": "OE1" <-> "OE2" Residue "N GLU 35": "OE1" <-> "OE2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 63": "OD1" <-> "OD2" Residue "O GLU 66": "OE1" <-> "OE2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R ASP 67": "OD1" <-> "OD2" Residue "S GLU 85": "OE1" <-> "OE2" Residue "T PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 17": "OD1" <-> "OD2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "T ASP 73": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "V GLU 51": "OE1" <-> "OE2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W ASP 21": "OD1" <-> "OD2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "Y GLU 14": "OE1" <-> "OE2" Residue "Y GLU 39": "OE1" <-> "OE2" Residue "Z GLU 23": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ASP 179": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "7 PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 150220 Number of models: 1 Model: "" Number of chains: 58 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 211, 'rna2p_pyr': 92, 'rna3p_pur': 1463, 'rna3p_pyr': 1137} Link IDs: {'rna2p': 303, 'rna3p': 2599} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 3, 'rna3p_pur': 34, 'rna3p_pyr': 35} Link IDs: {'rna2p': 8, 'rna3p': 68} 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: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 1638 Classifications: {'RNA': 76, 'peptide': 2} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 6, 'rna3p_pur': 33, 'rna3p_pyr': 31} Link IDs: {'TRANS': 1, 'rna2p': 12, 'rna3p': 63, None: 1} Not linked: pdbres=" A 7 76 " pdbres="PHE 7 101 " Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'FME:plan-2': 1, 'FME:plan-1': 1} Unresolved non-hydrogen planarities: 3 Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 residue: pdb=" N FME 7 102 " occ=0.70 ... (6 atoms not shown) pdb=" CE FME 7 102 " occ=0.70 Time building chain proxies: 56.30, per 1000 atoms: 0.37 Number of scatterers: 150220 At special positions: 0 Unit cell: (279.93, 266.6, 242.606, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 154 16.00 P 4803 15.00 O 41817 8.00 N 27961 7.00 C 75485 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: 58.13 Conformation dependent library (CDL) restraints added in 6.6 seconds 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11076 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 185 helices and 70 sheets defined 38.5% alpha, 17.6% beta 1470 base pairs and 2927 stacking pairs defined. Time for finding SS restraints: 72.15 Creating SS restraints... Processing helix chain 'b' and resid 11 through 16 removed outlier: 4.504A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 11 through 16' Processing helix chain 'b' and resid 29 through 34 removed outlier: 4.043A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N GLU b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 29 through 34' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.883A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.149A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 4.122A 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 264 removed outlier: 6.005A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 264' Processing helix chain 'b' and resid 196 through 201 removed outlier: 4.556A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.516A pdb=" N HIS c 67 " --> pdb=" O PRO c 63 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE c 68 " --> pdb=" O GLU c 64 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.362A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.028A 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 41 removed outlier: 3.631A pdb=" N ALA d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.621A pdb=" N ALA d 104 " --> pdb=" O MET d 100 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.938A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.516A pdb=" N LEU d 159 " --> pdb=" O GLU d 155 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.526A pdb=" N ALA d 182 " --> pdb=" O VAL d 178 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE d 183 " --> pdb=" O SER d 179 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.703A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR e 6 " --> pdb=" O LYS e 2 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N PHE e 19 " --> pdb=" O LEU e 15 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 4.124A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 60 removed outlier: 3.530A pdb=" N ALA e 57 " --> pdb=" O ALA e 53 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE e 59 " --> pdb=" O ASP e 55 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.098A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG e 101 " --> pdb=" O GLU e 97 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA e 106 " --> pdb=" O LEU e 102 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.183A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU e 169 " --> pdb=" O GLY e 165 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.150A 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: 3.550A pdb=" N ALA f 69 " --> pdb=" O GLY f 65 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.630A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N TYR f 150 " --> pdb=" O ASP f 146 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.670A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.871A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 73 removed outlier: 5.638A pdb=" N ALA g 56 " --> pdb=" O ALA g 52 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.199A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 4.099A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.665A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.767A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.622A 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: 3.791A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.428A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 5.165A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 46 removed outlier: 3.869A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.597A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 113 removed outlier: 3.573A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS i 112 " --> pdb=" O ILE i 108 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.536A pdb=" N MET i 124 " --> pdb=" O ASP i 120 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.777A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 88 through 96 removed outlier: 3.527A pdb=" N ARG j 96 " --> pdb=" O MET j 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.458A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 4.251A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.166A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 37 through 42 removed outlier: 4.099A pdb=" N ARG l 41 " --> pdb=" O GLY l 37 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N SER l 42 " --> pdb=" O GLN l 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 37 through 42' Processing helix chain 'l' and resid 56 through 62 Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 4.400A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 83 removed outlier: 4.081A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.111A 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: 6.593A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.554A pdb=" N ARG l 132 " --> pdb=" O THR l 128 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.744A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.957A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.506A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 58 removed outlier: 3.602A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.405A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.020A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG n 64 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG n 71 " --> pdb=" O PHE n 67 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 4.518A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 88 Processing helix chain 'o' and resid 2 through 22 removed outlier: 4.131A pdb=" N ALA o 6 " --> pdb=" O ASP o 2 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG o 7 " --> pdb=" O LYS o 3 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.116A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.708A pdb=" N ALA o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU o 84 " --> pdb=" O GLU o 80 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS o 85 " --> pdb=" O ARG o 81 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY o 86 " --> pdb=" O ALA o 82 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.859A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 13 removed outlier: 3.760A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 103 removed outlier: 4.996A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 97 through 103' Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.144A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS q 15 " --> pdb=" O ALA q 11 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.203A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 60 removed outlier: 4.170A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 62 through 71 removed outlier: 3.598A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.773A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE q 100 " --> pdb=" O ASP q 96 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 removed outlier: 3.542A pdb=" N LEU q 108 " --> pdb=" O ALA q 104 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 25 removed outlier: 3.646A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG s 18 " --> pdb=" O ALA s 14 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.695A pdb=" N ILE s 35 " --> pdb=" O GLN s 31 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU s 36 " --> pdb=" O ALA s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 Processing helix chain 't' and resid 1 through 11 removed outlier: 3.944A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 Processing helix chain 't' and resid 39 through 50 removed outlier: 3.621A pdb=" N ALA t 46 " --> pdb=" O GLU t 42 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 4.244A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA u 70 " --> pdb=" O VAL u 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 65 through 70' Processing helix chain 'v' and resid 13 through 24 removed outlier: 3.705A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 4.441A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 removed outlier: 4.072A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.519A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 8 removed outlier: 3.500A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N GLU y 8 " --> pdb=" O LYS y 4 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 22 Processing helix chain 'y' and resid 24 through 35 removed outlier: 3.735A pdb=" N ALA y 33 " --> pdb=" O ARG y 29 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 63 removed outlier: 4.561A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA y 51 " --> pdb=" O ARG y 47 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA y 63 " --> pdb=" O GLU y 59 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 Processing helix chain 'B' and resid 8 through 20 removed outlier: 3.598A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ASP B 19 " --> pdb=" O ARG B 15 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA B 20 " --> pdb=" O ARG B 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 25 removed outlier: 4.272A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N LYS D 25 " --> pdb=" O ARG D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 38 Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.930A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.683A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.580A 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: 4.495A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA E 59 " --> pdb=" O GLY E 55 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N CYS E 60 " --> pdb=" O LEU E 56 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'F' and resid 30 through 35 removed outlier: 3.870A pdb=" N LYS F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N GLN F 35 " --> pdb=" O PRO F 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 30 through 35' Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.558A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.501A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix Processing helix chain 'G' and resid 75 through 87 removed outlier: 3.896A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA G 82 " --> pdb=" O ALA G 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 3.538A pdb=" N VAL G 106 " --> pdb=" O ASN G 102 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR G 118 " --> pdb=" O LYS G 114 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.653A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.918A 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: 3.765A pdb=" N MET G 135 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG G 136 " --> pdb=" O GLU G 132 " (cutoff:3.500A) removed outlier: 3.842A 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: 3.719A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 191 through 196 removed outlier: 4.829A pdb=" N VAL G 195 " --> pdb=" O ASP G 191 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N ASP G 196 " --> pdb=" O PRO G 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 191 through 196' Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.741A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG G 221 " --> pdb=" O ALA G 217 " (cutoff:3.500A) Processing helix chain 'G' and resid 148 through 153 removed outlier: 4.576A pdb=" N LYS G 151 " --> pdb=" O GLY G 148 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ASP G 152 " --> pdb=" O GLY G 149 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 removed outlier: 4.440A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 47 Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.515A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE H 76 " --> pdb=" O PRO H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.501A pdb=" N GLU H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.596A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.153A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 Processing helix chain 'I' and resid 67 through 82 removed outlier: 5.383A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.539A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 removed outlier: 3.551A pdb=" N TYR I 102 " --> pdb=" O ASP I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 120 removed outlier: 4.030A pdb=" N HIS I 119 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.481A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 5.420A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 205 Processing helix chain 'J' and resid 54 through 70 removed outlier: 4.268A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.258A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLY J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.697A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.641A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.511A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 19 removed outlier: 4.295A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL K 18 " --> pdb=" O GLN K 14 " (cutoff:3.500A) Proline residue: K 19 - end of helix Processing helix chain 'K' and resid 20 through 33 removed outlier: 3.507A pdb=" N ILE K 29 " --> pdb=" O TYR K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.803A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.758A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.650A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.710A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 5.514A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.884A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA L 99 " --> pdb=" O ARG L 95 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.533A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.565A pdb=" N ASP M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.604A pdb=" N ALA M 34 " --> pdb=" O LYS M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.789A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 46 through 53 Proline residue: N 50 - end of helix removed outlier: 3.616A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 46 through 53' Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.567A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.505A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 31 removed outlier: 4.025A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 91 removed outlier: 3.548A pdb=" N VAL O 84 " --> pdb=" O THR O 80 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ASP O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 4.151A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 58 removed outlier: 4.766A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 59 through 74 removed outlier: 3.524A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.658A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.550A pdb=" N VAL Q 7 " --> pdb=" O VAL Q 3 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 4.836A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.652A 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 20 removed outlier: 3.667A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.186A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.856A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.565A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.542A pdb=" N HIS R 90 " --> pdb=" O ARG R 86 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.592A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.547A pdb=" N ALA S 16 " --> pdb=" O ARG S 12 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR S 19 " --> pdb=" O LEU S 15 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 30 removed outlier: 3.756A pdb=" N ILE S 30 " --> pdb=" O LEU S 26 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.823A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU S 45 " --> pdb=" O TRP S 41 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 55 through 60 removed outlier: 4.086A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 6.047A 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 Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.808A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 43 removed outlier: 4.229A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.847A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.598A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.527A pdb=" N ILE U 75 " --> pdb=" O VAL U 71 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.065A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.791A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.448A 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 Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.515A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N SER X 24 " --> pdb=" O LYS X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.481A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 40 removed outlier: 4.700A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS Y 18 " --> pdb=" O GLU Y 14 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) Processing helix chain 'Y' and resid 43 through 64 Proline residue: Y 55 - end of helix Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.266A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.087A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 33 removed outlier: 5.369A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.693A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU Z 59 " --> pdb=" O HIS Z 55 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.846A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE a 11 " --> pdb=" O ARG a 7 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 34 removed outlier: 4.367A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.542A pdb=" N ALA a 199 " --> pdb=" O ALA a 195 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS a 200 " --> pdb=" O LEU a 196 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 74 through 78 removed outlier: 4.022A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.652A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE b 90 " --> pdb=" O GLU b 81 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 137 through 141 removed outlier: 4.147A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLN b 162 " --> pdb=" O ARG b 174 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 3 through 9 removed outlier: 3.932A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 10 through 16 removed outlier: 3.697A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG c 179 " --> pdb=" O LEU c 188 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 36 through 39 removed outlier: 4.726A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 47 through 51 Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.714A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.696A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL d 146 " --> pdb=" O LYS d 166 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'e' and resid 64 through 67 removed outlier: 4.126A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU e 151 " --> pdb=" O VAL e 131 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THR e 157 " --> pdb=" O GLY e 125 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N GLY e 125 " --> pdb=" O THR e 157 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 12, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 13, first strand: chain 'f' and resid 81 through 88 removed outlier: 5.732A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 93 through 97 Processing sheet with id= 15, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.181A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'h' and resid 23 through 28 removed outlier: 4.454A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLU h 87 " --> pdb=" O LEU h 23 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'i' and resid 6 through 9 removed outlier: 3.795A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR i 59 " --> pdb=" O THR i 67 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR i 67 " --> pdb=" O THR i 59 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'j' and resid 14 through 19 Processing sheet with id= 19, first strand: chain 'j' and resid 74 through 77 Processing sheet with id= 20, first strand: chain 'k' and resid 18 through 21 removed outlier: 3.613A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N CYS k 84 " --> pdb=" O ASN k 9 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 39 through 43 removed outlier: 4.565A pdb=" N ASP k 56 " --> pdb=" O ILE k 43 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'l' and resid 88 through 91 Processing sheet with id= 23, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 23 Processing sheet with id= 24, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.467A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET m 105 " --> pdb=" O PHE m 31 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 72 through 76 removed outlier: 6.550A pdb=" N ILE m 73 " --> pdb=" O GLU m 90 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.387A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS m 34 " --> pdb=" O THR m 129 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'n' and resid 33 through 37 removed outlier: 7.113A pdb=" N TYR n 94 " --> pdb=" O VAL n 116 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.955A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 37 through 44 removed outlier: 6.476A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.237A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 17 through 22 removed outlier: 4.734A pdb=" N GLN r 18 " --> pdb=" O ILE r 98 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 57 through 60 removed outlier: 3.680A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'r' and resid 65 through 68 No H-bonds generated for sheet with id= 33 Processing sheet with id= 34, first strand: chain 'r' and resid 71 through 78 removed outlier: 4.049A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 's' and resid 2 through 8 removed outlier: 4.213A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 't' and resid 12 through 15 removed outlier: 3.583A pdb=" N ALA t 13 " --> pdb=" O LYS t 33 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG t 73 " --> pdb=" O HIS t 70 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.838A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'u' and resid 82 through 85 Processing sheet with id= 39, first strand: chain 'v' and resid 69 through 72 removed outlier: 6.338A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.312A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'x' and resid 11 through 15 Processing sheet with id= 42, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 43, first strand: chain 'z' and resid 34 through 38 removed outlier: 7.781A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'C' and resid 7 through 11 removed outlier: 3.704A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'C' and resid 34 through 38 removed outlier: 3.749A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.566A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'F' and resid 14 through 18 removed outlier: 3.530A pdb=" N VAL F 17 " --> pdb=" O ARG F 24 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'G' and resid 88 through 91 Processing sheet with id= 49, first strand: chain 'H' and resid 52 through 58 Processing sheet with id= 50, first strand: chain 'H' and resid 163 through 169 removed outlier: 3.571A pdb=" N GLY H 193 " --> pdb=" O THR H 190 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 139 through 143 removed outlier: 5.860A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 11 through 24 removed outlier: 4.473A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N ARG J 44 " --> pdb=" O ASP J 40 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 82 through 87 removed outlier: 6.430A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 38 through 42 removed outlier: 5.334A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 43 through 47 removed outlier: 6.254A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 8.197A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'L' and resid 72 through 76 removed outlier: 3.527A pdb=" N GLU L 73 " --> pdb=" O VAL L 88 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL L 86 " --> pdb=" O LYS L 75 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'M' and resid 22 through 27 removed outlier: 6.509A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N LYS M 55 " --> pdb=" O GLY M 52 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLY M 52 " --> pdb=" O LYS M 55 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N GLU M 57 " --> pdb=" O VAL M 50 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N VAL M 50 " --> pdb=" O GLU M 57 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N GLU M 59 " --> pdb=" O PHE M 48 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N PHE M 48 " --> pdb=" O GLU M 59 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N THR M 61 " --> pdb=" O GLU M 46 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.528A pdb=" N CYS M 126 " --> pdb=" O VAL M 102 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.655A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 39 through 42 removed outlier: 4.257A pdb=" N LEU O 42 " --> pdb=" O LEU O 71 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LEU O 71 " --> pdb=" O LEU O 42 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.878A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 29 through 34 Processing sheet with id= 63, first strand: chain 'Q' and resid 28 through 31 removed outlier: 5.261A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 35 through 40 removed outlier: 5.021A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.573A pdb=" N ALA U 7 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 6 through 10 removed outlier: 3.550A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 19 through 29 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'X' and resid 29 through 33 removed outlier: 3.849A pdb=" N LEU X 30 " --> pdb=" O THR X 47 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 59 through 64 removed outlier: 6.354A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR a 63 " --> pdb=" O VAL a 161 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 169 through 174 removed outlier: 5.685A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR a 173 " --> pdb=" O VAL a 44 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) 1676 hydrogen bonds defined for protein. 4956 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3681 hydrogen bonds 6020 hydrogen bond angles 0 basepair planarities 1470 basepair parallelities 2927 stacking parallelities Total time for adding SS restraints: 265.38 Time building geometry restraints manager: 63.28 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 25979 1.33 - 1.46: 67855 1.46 - 1.58: 59499 1.58 - 1.70: 9606 1.70 - 1.83: 278 Bond restraints: 163217 Sorted by residual: bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.494 -0.043 1.60e-02 3.91e+03 7.38e+00 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.534 1.552 -0.018 6.80e-03 2.16e+04 6.70e+00 bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.492 -0.041 1.60e-02 3.91e+03 6.68e+00 bond pdb=" CA PRO i 21 " pdb=" C PRO i 21 " ideal model delta sigma weight residual 1.517 1.540 -0.023 9.30e-03 1.16e+04 6.04e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.488 -0.037 1.60e-02 3.91e+03 5.46e+00 ... (remaining 163212 not shown) Histogram of bond angle deviations from ideal: 99.41 - 106.32: 29249 106.32 - 113.24: 93533 113.24 - 120.15: 61969 120.15 - 127.07: 47377 127.07 - 133.99: 12072 Bond angle restraints: 244200 Sorted by residual: angle pdb=" N GLY r 50 " pdb=" CA GLY r 50 " pdb=" C GLY r 50 " ideal model delta sigma weight residual 112.49 100.90 11.59 1.21e+00 6.83e-01 9.18e+01 angle pdb=" N ILE s 66 " pdb=" CA ILE s 66 " pdb=" C ILE s 66 " ideal model delta sigma weight residual 113.22 103.39 9.83 1.23e+00 6.61e-01 6.39e+01 angle pdb=" N HIS J 120 " pdb=" CA HIS J 120 " pdb=" C HIS J 120 " ideal model delta sigma weight residual 111.56 100.54 11.02 1.38e+00 5.25e-01 6.37e+01 angle pdb=" N SER Q 114 " pdb=" CA SER Q 114 " pdb=" C SER Q 114 " ideal model delta sigma weight residual 111.36 102.67 8.69 1.09e+00 8.42e-01 6.35e+01 angle pdb=" N LEU h 117 " pdb=" CA LEU h 117 " pdb=" C LEU h 117 " ideal model delta sigma weight residual 108.13 121.17 -13.04 1.72e+00 3.38e-01 5.75e+01 ... (remaining 244195 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.28: 93548 35.28 - 70.56: 9765 70.56 - 105.84: 1304 105.84 - 141.12: 13 141.12 - 176.40: 17 Dihedral angle restraints: 104647 sinusoidal: 87485 harmonic: 17162 Sorted by residual: dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 35.51 164.49 1 1.50e+01 4.44e-03 8.38e+01 dihedral pdb=" O4' U 11915 " pdb=" C1' U 11915 " pdb=" N1 U 11915 " pdb=" C2 U 11915 " ideal model delta sinusoidal sigma weight residual 200.00 36.01 163.99 1 1.50e+01 4.44e-03 8.37e+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 40.46 159.54 1 1.50e+01 4.44e-03 8.26e+01 ... (remaining 104644 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 20363 0.085 - 0.170: 10075 0.170 - 0.255: 730 0.255 - 0.340: 58 0.340 - 0.426: 10 Chirality restraints: 31236 Sorted by residual: chirality pdb=" CA PRO O 41 " pdb=" N PRO O 41 " pdb=" C PRO O 41 " pdb=" CB PRO O 41 " both_signs ideal model delta sigma weight residual False 2.72 2.29 0.43 2.00e-01 2.50e+01 4.53e+00 chirality pdb=" C3' A 31201 " pdb=" C4' A 31201 " pdb=" O3' A 31201 " pdb=" C2' A 31201 " both_signs ideal model delta sigma weight residual False -2.74 -2.34 -0.41 2.00e-01 2.50e+01 4.13e+00 chirality pdb=" C1' G 31300 " pdb=" O4' G 31300 " pdb=" C2' G 31300 " pdb=" N9 G 31300 " both_signs ideal model delta sigma weight residual False 2.46 2.08 0.38 2.00e-01 2.50e+01 3.60e+00 ... (remaining 31233 not shown) Planarity restraints: 13083 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.086 2.00e-02 2.50e+03 4.70e-02 4.96e+01 pdb=" N1 U 12629 " -0.004 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.017 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.032 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.016 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.015 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.083 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.044 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 3 413 " 0.097 2.00e-02 2.50e+03 3.95e-02 4.69e+01 pdb=" N9 G 3 413 " -0.010 2.00e-02 2.50e+03 pdb=" C8 G 3 413 " -0.043 2.00e-02 2.50e+03 pdb=" N7 G 3 413 " -0.035 2.00e-02 2.50e+03 pdb=" C5 G 3 413 " -0.017 2.00e-02 2.50e+03 pdb=" C6 G 3 413 " 0.019 2.00e-02 2.50e+03 pdb=" O6 G 3 413 " 0.057 2.00e-02 2.50e+03 pdb=" N1 G 3 413 " 0.017 2.00e-02 2.50e+03 pdb=" C2 G 3 413 " -0.009 2.00e-02 2.50e+03 pdb=" N2 G 3 413 " -0.018 2.00e-02 2.50e+03 pdb=" N3 G 3 413 " -0.029 2.00e-02 2.50e+03 pdb=" C4 G 3 413 " -0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11647 " -0.072 2.00e-02 2.50e+03 4.13e-02 3.84e+01 pdb=" N1 U 11647 " -0.001 2.00e-02 2.50e+03 pdb=" C2 U 11647 " 0.014 2.00e-02 2.50e+03 pdb=" O2 U 11647 " 0.027 2.00e-02 2.50e+03 pdb=" N3 U 11647 " 0.016 2.00e-02 2.50e+03 pdb=" C4 U 11647 " 0.019 2.00e-02 2.50e+03 pdb=" O4 U 11647 " -0.077 2.00e-02 2.50e+03 pdb=" C5 U 11647 " 0.042 2.00e-02 2.50e+03 pdb=" C6 U 11647 " 0.032 2.00e-02 2.50e+03 ... (remaining 13080 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.03: 1 2.03 - 2.75: 16352 2.75 - 3.47: 192551 3.47 - 4.18: 470814 4.18 - 4.90: 647373 Nonbonded interactions: 1327091 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.315 3.270 nonbonded pdb=" O ALA o 105 " pdb=" OD1 ASP o 108 " model vdw 2.221 3.040 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.243 3.040 nonbonded pdb=" O GLN s 31 " pdb=" OD1 ASP s 34 " model vdw 2.269 3.040 nonbonded pdb=" OG1 THR J 79 " pdb=" O PRO J 97 " model vdw 2.276 2.440 ... (remaining 1327086 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' 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: 1.910 Set stop_for_unknowns flag: 0.010 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.150 Extract box with map and model: 11.150 Check model and map are aligned: 1.600 Set scattering table: 0.990 Process input model: 555.530 Find NCS groups from input model: 3.070 Set up NCS constraints: 0.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 577.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 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 0.046 163217 Z= 0.345 Angle : 0.958 13.038 244200 Z= 0.629 Chirality : 0.079 0.426 31236 Planarity : 0.006 0.091 13083 Dihedral : 21.964 176.397 93571 Min Nonbonded Distance : 1.315 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 1.71 % Allowed : 10.29 % Favored : 88.00 % Rotamer: Outliers : 0.61 % Allowed : 5.83 % Favored : 93.56 % 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: -4.77 (0.08), residues: 5919 helix: -3.50 (0.08), residues: 1787 sheet: -2.56 (0.15), residues: 969 loop : -3.21 (0.09), residues: 3163 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.005 TRP b 212 HIS 0.001 0.000 HIS Q 95 PHE 0.030 0.004 PHE V 36 TYR 0.058 0.005 TYR N 5 ARG 0.006 0.001 ARG m 59 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2461 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 2431 time to evaluate : 6.265 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: b 24 HIS cc_start: 0.8334 (t70) cc_final: 0.7991 (t70) REVERT: b 81 GLU cc_start: 0.7187 (mp0) cc_final: 0.6960 (mp0) REVERT: b 83 ASP cc_start: 0.8269 (t70) cc_final: 0.8009 (t0) REVERT: b 90 ILE cc_start: 0.9079 (pt) cc_final: 0.8294 (pt) REVERT: b 95 TYR cc_start: 0.8627 (m-80) cc_final: 0.8409 (m-10) REVERT: b 107 LYS cc_start: 0.8498 (ttmt) cc_final: 0.8294 (ttmm) REVERT: b 110 LYS cc_start: 0.9134 (mttt) cc_final: 0.8842 (mtmm) REVERT: b 138 SER cc_start: 0.8820 (t) cc_final: 0.8607 (t) REVERT: b 146 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8321 (mttp) REVERT: b 196 ASN cc_start: 0.8552 (t0) cc_final: 0.8022 (t0) REVERT: c 48 ILE cc_start: 0.8913 (pt) cc_final: 0.8602 (mt) REVERT: c 49 GLN cc_start: 0.8688 (tt0) cc_final: 0.8452 (tt0) REVERT: c 79 LEU cc_start: 0.8939 (mt) cc_final: 0.8685 (mp) REVERT: c 82 PHE cc_start: 0.8688 (m-80) cc_final: 0.8479 (m-10) REVERT: c 123 LYS cc_start: 0.9179 (tttp) cc_final: 0.8871 (tptm) REVERT: c 124 ARG cc_start: 0.8526 (ttt180) cc_final: 0.7847 (ttt180) REVERT: c 157 LYS cc_start: 0.8380 (tptt) cc_final: 0.8041 (tptt) REVERT: d 35 TYR cc_start: 0.8745 (t80) cc_final: 0.8531 (t80) REVERT: d 111 GLU cc_start: 0.9073 (tm-30) cc_final: 0.7795 (tm-30) REVERT: d 145 ASP cc_start: 0.8599 (t0) cc_final: 0.8062 (t0) REVERT: d 154 ASP cc_start: 0.6632 (p0) cc_final: 0.6124 (p0) REVERT: d 157 LEU cc_start: 0.9478 (tp) cc_final: 0.9221 (tp) REVERT: e 3 LEU cc_start: 0.9089 (pp) cc_final: 0.8831 (pp) REVERT: e 6 TYR cc_start: 0.8464 (t80) cc_final: 0.8234 (t80) REVERT: e 19 PHE cc_start: 0.9060 (m-80) cc_final: 0.8486 (m-10) REVERT: e 21 TYR cc_start: 0.7715 (m-80) cc_final: 0.7455 (m-10) REVERT: e 22 ASN cc_start: 0.8580 (m-40) cc_final: 0.8346 (p0) REVERT: e 31 GLU cc_start: 0.7767 (tt0) cc_final: 0.7374 (tt0) REVERT: e 32 LYS cc_start: 0.8073 (pttt) cc_final: 0.7793 (pttt) REVERT: e 48 LEU cc_start: 0.9340 (tp) cc_final: 0.9022 (tt) REVERT: e 55 ASP cc_start: 0.7580 (m-30) cc_final: 0.6862 (m-30) REVERT: e 89 THR cc_start: 0.7730 (m) cc_final: 0.7298 (p) REVERT: e 95 MET cc_start: 0.8714 (ptm) cc_final: 0.8243 (ptm) REVERT: e 97 GLU cc_start: 0.8829 (tt0) cc_final: 0.8604 (tt0) REVERT: e 99 PHE cc_start: 0.9142 (t80) cc_final: 0.8778 (t80) REVERT: e 124 ARG cc_start: 0.8417 (mmt180) cc_final: 0.8161 (mmt90) REVERT: e 154 THR cc_start: 0.9267 (m) cc_final: 0.8783 (p) REVERT: f 5 LYS cc_start: 0.8746 (mtmt) cc_final: 0.8488 (mtmt) REVERT: f 38 ASP cc_start: 0.9080 (p0) cc_final: 0.8816 (p0) REVERT: f 47 ASN cc_start: 0.9560 (p0) cc_final: 0.9194 (p0) REVERT: f 57 TYR cc_start: 0.8311 (m-80) cc_final: 0.8087 (m-10) REVERT: f 74 MET cc_start: 0.7874 (mtp) cc_final: 0.7220 (ttm) REVERT: f 82 PHE cc_start: 0.8256 (m-80) cc_final: 0.8037 (m-10) REVERT: f 123 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7269 (tm-30) REVERT: f 148 ARG cc_start: 0.8500 (ttt-90) cc_final: 0.8165 (tpt-90) REVERT: f 150 TYR cc_start: 0.8799 (m-80) cc_final: 0.8106 (m-80) REVERT: f 163 TYR cc_start: 0.8694 (m-80) cc_final: 0.8204 (m-80) REVERT: g 11 ASN cc_start: 0.8227 (t0) cc_final: 0.7826 (m-40) REVERT: g 18 GLN cc_start: 0.8990 (mt0) cc_final: 0.8754 (mt0) REVERT: g 42 LYS cc_start: 0.9120 (ptpp) cc_final: 0.8772 (pptt) REVERT: g 55 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7521 (tm-30) REVERT: h 1 MET cc_start: 0.3069 (mtp) cc_final: 0.2124 (mpp) REVERT: i 16 MET cc_start: 0.7473 (tmm) cc_final: 0.6962 (tmm) REVERT: i 69 VAL cc_start: 0.8683 (t) cc_final: 0.8445 (m) REVERT: j 19 ASP cc_start: 0.7799 (t70) cc_final: 0.7538 (t0) REVERT: j 96 ARG cc_start: 0.7492 (ttt90) cc_final: 0.7217 (ttt90) REVERT: j 103 ILE cc_start: 0.9280 (mt) cc_final: 0.9025 (mt) REVERT: j 108 MET cc_start: 0.9144 (mtt) cc_final: 0.8938 (mtp) REVERT: j 116 ARG cc_start: 0.8390 (mtm-85) cc_final: 0.8091 (mtm-85) REVERT: k 7 MET cc_start: 0.7617 (mmm) cc_final: 0.7223 (tpp) REVERT: k 14 SER cc_start: 0.8619 (m) cc_final: 0.8015 (m) REVERT: k 21 CYS cc_start: 0.8826 (t) cc_final: 0.8278 (t) REVERT: k 23 LYS cc_start: 0.8259 (tppt) cc_final: 0.7782 (tptp) REVERT: k 73 ASP cc_start: 0.9308 (p0) cc_final: 0.8894 (p0) REVERT: k 79 PHE cc_start: 0.9245 (m-80) cc_final: 0.9036 (m-10) REVERT: k 116 ILE cc_start: 0.9352 (pt) cc_final: 0.8943 (pt) REVERT: k 121 GLU cc_start: 0.8169 (tt0) cc_final: 0.7963 (mt-10) REVERT: l 14 LYS cc_start: 0.8444 (tppt) cc_final: 0.8017 (tppt) REVERT: m 34 LYS cc_start: 0.8310 (ttmt) cc_final: 0.7989 (ttpp) REVERT: m 44 ARG cc_start: 0.8645 (mtt-85) cc_final: 0.8444 (mtt-85) REVERT: m 53 MET cc_start: 0.7968 (ttp) cc_final: 0.7652 (ttp) REVERT: m 58 LYS cc_start: 0.9138 (mttt) cc_final: 0.8850 (mtmm) REVERT: m 63 ILE cc_start: 0.9071 (mt) cc_final: 0.8859 (mt) REVERT: m 64 TRP cc_start: 0.8761 (m-90) cc_final: 0.8237 (m-90) REVERT: m 104 GLU cc_start: 0.7903 (mt-10) cc_final: 0.6831 (mt-10) REVERT: m 105 MET cc_start: 0.8223 (ttm) cc_final: 0.8007 (ttm) REVERT: m 115 GLU cc_start: 0.8198 (mp0) cc_final: 0.7532 (mp0) REVERT: n 20 MET cc_start: 0.8621 (ptm) cc_final: 0.8315 (ppp) REVERT: n 24 MET cc_start: 0.8947 (tpp) cc_final: 0.8732 (tpp) REVERT: n 31 HIS cc_start: 0.8156 (m90) cc_final: 0.7936 (m90) REVERT: n 44 LEU cc_start: 0.8543 (tp) cc_final: 0.8335 (tp) REVERT: n 73 ASN cc_start: 0.8535 (m-40) cc_final: 0.8308 (m110) REVERT: n 99 LYS cc_start: 0.9247 (mppt) cc_final: 0.9016 (mttt) REVERT: n 106 ASP cc_start: 0.8495 (p0) cc_final: 0.8248 (p0) REVERT: n 110 MET cc_start: 0.8795 (mmp) cc_final: 0.8421 (mmp) REVERT: n 116 VAL cc_start: 0.8913 (t) cc_final: 0.8082 (m) REVERT: n 117 ASP cc_start: 0.7512 (m-30) cc_final: 0.7009 (m-30) REVERT: o 7 ARG cc_start: 0.8842 (ttp80) cc_final: 0.8313 (ttp80) REVERT: o 34 HIS cc_start: 0.8701 (m-70) cc_final: 0.8347 (m-70) REVERT: o 43 ASN cc_start: 0.8857 (p0) cc_final: 0.8168 (p0) REVERT: o 56 LYS cc_start: 0.8864 (ttpp) cc_final: 0.8603 (tppt) REVERT: o 63 LYS cc_start: 0.9411 (mtmm) cc_final: 0.9207 (ptpp) REVERT: p 6 GLN cc_start: 0.7975 (pt0) cc_final: 0.7757 (tm-30) REVERT: p 13 LYS cc_start: 0.8670 (ptpt) cc_final: 0.7827 (ttmt) REVERT: p 26 GLU cc_start: 0.8226 (tm-30) cc_final: 0.7496 (tm-30) REVERT: p 36 LYS cc_start: 0.8249 (mppt) cc_final: 0.8031 (mmtm) REVERT: p 86 LYS cc_start: 0.9270 (mmtm) cc_final: 0.9064 (mmtm) REVERT: q 21 LYS cc_start: 0.9316 (ttmt) cc_final: 0.8801 (tttm) REVERT: q 44 TYR cc_start: 0.8930 (m-10) cc_final: 0.8723 (m-10) REVERT: q 100 PHE cc_start: 0.7349 (m-80) cc_final: 0.7132 (m-10) REVERT: q 105 PHE cc_start: 0.8794 (t80) cc_final: 0.8301 (t80) REVERT: r 13 ARG cc_start: 0.8018 (ttp80) cc_final: 0.7738 (ttt180) REVERT: r 22 LEU cc_start: 0.9155 (pp) cc_final: 0.8904 (pp) REVERT: r 46 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8083 (tm-30) REVERT: r 70 GLU cc_start: 0.6879 (tp30) cc_final: 0.6441 (tp30) REVERT: r 76 LYS cc_start: 0.8907 (mttt) cc_final: 0.8613 (mttm) REVERT: r 83 TYR cc_start: 0.8631 (t80) cc_final: 0.8043 (t80) REVERT: s 52 GLU cc_start: 0.8430 (tt0) cc_final: 0.8164 (tt0) REVERT: t 28 ASN cc_start: 0.7908 (t0) cc_final: 0.7648 (t0) REVERT: t 48 GLN cc_start: 0.8351 (mm110) cc_final: 0.8079 (mm110) REVERT: t 92 ASN cc_start: 0.8639 (p0) cc_final: 0.8323 (p0) REVERT: t 93 LEU cc_start: 0.8095 (mt) cc_final: 0.7508 (tt) REVERT: u 3 LYS cc_start: 0.8676 (mttt) cc_final: 0.8305 (mttp) REVERT: u 6 ARG cc_start: 0.8917 (ttt90) cc_final: 0.8647 (ttt180) REVERT: u 25 LYS cc_start: 0.9095 (mmmt) cc_final: 0.8748 (mmmt) REVERT: u 91 LYS cc_start: 0.8653 (ttmt) cc_final: 0.8413 (ttpp) REVERT: u 94 PHE cc_start: 0.8824 (p90) cc_final: 0.8343 (p90) REVERT: u 96 LYS cc_start: 0.8470 (mmtp) cc_final: 0.7472 (mttt) REVERT: v 45 ASP cc_start: 0.9211 (m-30) cc_final: 0.8700 (p0) REVERT: v 46 LYS cc_start: 0.9272 (mmtm) cc_final: 0.8930 (mmmm) REVERT: v 51 GLN cc_start: 0.8478 (pt0) cc_final: 0.8176 (pt0) REVERT: v 53 LYS cc_start: 0.8814 (mttt) cc_final: 0.8545 (mtmt) REVERT: v 62 THR cc_start: 0.7918 (m) cc_final: 0.6582 (p) REVERT: v 70 ILE cc_start: 0.8731 (mt) cc_final: 0.7919 (mm) REVERT: v 79 ARG cc_start: 0.8844 (mtt90) cc_final: 0.8521 (mtt90) REVERT: v 80 HIS cc_start: 0.8707 (t-90) cc_final: 0.8126 (t-90) REVERT: v 81 PRO cc_start: 0.9169 (Cg_exo) cc_final: 0.8951 (Cg_endo) REVERT: v 87 GLN cc_start: 0.7648 (mt0) cc_final: 0.6869 (mt0) REVERT: x 3 VAL cc_start: 0.9249 (t) cc_final: 0.9001 (p) REVERT: x 16 ASN cc_start: 0.8771 (t0) cc_final: 0.8063 (m-40) REVERT: x 26 ARG cc_start: 0.8332 (ptm160) cc_final: 0.8027 (tmm-80) REVERT: x 36 ARG cc_start: 0.8176 (ttp-170) cc_final: 0.7937 (ttm170) REVERT: x 53 LYS cc_start: 0.8532 (ttpp) cc_final: 0.8183 (tptt) REVERT: x 60 LYS cc_start: 0.8704 (tttt) cc_final: 0.8346 (mtpp) REVERT: x 61 LYS cc_start: 0.8657 (mttt) cc_final: 0.7998 (mttm) REVERT: x 67 LEU cc_start: 0.9372 (mt) cc_final: 0.9091 (mt) REVERT: y 17 GLU cc_start: 0.8996 (tp30) cc_final: 0.8606 (tp30) REVERT: y 20 ASN cc_start: 0.8874 (m-40) cc_final: 0.8578 (p0) REVERT: y 24 GLU cc_start: 0.8191 (tp30) cc_final: 0.7962 (tp30) REVERT: y 28 LEU cc_start: 0.9080 (mt) cc_final: 0.8645 (mp) REVERT: y 31 GLN cc_start: 0.8496 (tt0) cc_final: 0.8173 (tt0) REVERT: y 37 LEU cc_start: 0.8055 (tp) cc_final: 0.7488 (tt) REVERT: y 42 LEU cc_start: 0.8775 (mt) cc_final: 0.8201 (tp) REVERT: y 45 GLN cc_start: 0.8731 (pt0) cc_final: 0.8390 (pt0) REVERT: z 11 SER cc_start: 0.8404 (t) cc_final: 0.7256 (m) REVERT: z 15 ARG cc_start: 0.8018 (mmt-90) cc_final: 0.7535 (mmt-90) REVERT: z 20 LYS cc_start: 0.8888 (mtmm) cc_final: 0.8367 (mtmm) REVERT: B 10 SER cc_start: 0.9264 (p) cc_final: 0.8861 (m) REVERT: B 18 HIS cc_start: 0.7569 (m-70) cc_final: 0.7186 (m170) REVERT: B 30 ASP cc_start: 0.7843 (t70) cc_final: 0.7479 (t0) REVERT: B 36 LYS cc_start: 0.9277 (mmtp) cc_final: 0.8914 (mmmt) REVERT: B 37 HIS cc_start: 0.8801 (p90) cc_final: 0.8401 (p90) REVERT: B 39 ARG cc_start: 0.8902 (mmm160) cc_final: 0.8701 (mmm160) REVERT: C 25 ASN cc_start: 0.8585 (t0) cc_final: 0.8315 (t0) REVERT: C 36 LYS cc_start: 0.8373 (ttmt) cc_final: 0.8118 (ttmm) REVERT: C 49 LYS cc_start: 0.8278 (mttt) cc_final: 0.8021 (mttp) REVERT: E 5 THR cc_start: 0.8863 (m) cc_final: 0.8660 (p) REVERT: E 56 LEU cc_start: 0.8755 (mm) cc_final: 0.8465 (mp) REVERT: F 1 MET cc_start: 0.7996 (mtm) cc_final: 0.7217 (mtm) REVERT: G 2 THR cc_start: 0.8725 (m) cc_final: 0.8509 (m) REVERT: G 25 LYS cc_start: 0.8777 (mtmt) cc_final: 0.8191 (tptm) REVERT: G 77 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8972 (mm-30) REVERT: G 90 PHE cc_start: 0.8378 (p90) cc_final: 0.7989 (p90) REVERT: G 92 ASN cc_start: 0.8683 (p0) cc_final: 0.8263 (p0) REVERT: G 108 GLN cc_start: 0.9482 (mt0) cc_final: 0.8754 (mp10) REVERT: G 111 LYS cc_start: 0.8994 (mtmm) cc_final: 0.8726 (mttt) REVERT: G 115 ASP cc_start: 0.8786 (m-30) cc_final: 0.8502 (m-30) REVERT: G 144 GLU cc_start: 0.9136 (tp30) cc_final: 0.8883 (tp30) REVERT: G 164 ASP cc_start: 0.6222 (t0) cc_final: 0.5608 (t0) REVERT: G 167 HIS cc_start: 0.8611 (t70) cc_final: 0.8221 (t-170) REVERT: G 168 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8267 (mp0) REVERT: G 202 ASN cc_start: 0.8411 (t0) cc_final: 0.8188 (t0) REVERT: G 204 ASP cc_start: 0.8157 (m-30) cc_final: 0.7936 (m-30) REVERT: G 207 ARG cc_start: 0.7929 (ptt-90) cc_final: 0.7593 (ptt-90) REVERT: H 31 ASN cc_start: 0.9086 (m110) cc_final: 0.8838 (m110) REVERT: H 36 PHE cc_start: 0.8881 (t80) cc_final: 0.8513 (t80) REVERT: H 37 LYS cc_start: 0.9280 (mtpt) cc_final: 0.9030 (mtpt) REVERT: H 40 GLN cc_start: 0.9079 (tt0) cc_final: 0.8697 (pt0) REVERT: H 76 ILE cc_start: 0.7682 (pt) cc_final: 0.6744 (pt) REVERT: H 141 MET cc_start: 0.8580 (mmm) cc_final: 0.7978 (mmm) REVERT: H 163 ARG cc_start: 0.7463 (ptt180) cc_final: 0.6641 (ptt-90) REVERT: I 53 GLN cc_start: 0.8452 (mt0) cc_final: 0.7973 (mp10) REVERT: I 68 GLU cc_start: 0.8869 (tp30) cc_final: 0.8470 (tp30) REVERT: I 74 TYR cc_start: 0.8874 (m-80) cc_final: 0.8250 (m-80) REVERT: I 75 TYR cc_start: 0.9052 (t80) cc_final: 0.8774 (t80) REVERT: I 98 ASP cc_start: 0.8843 (p0) cc_final: 0.8572 (p0) REVERT: I 104 MET cc_start: 0.6308 (mmt) cc_final: 0.6013 (mmm) REVERT: I 120 LYS cc_start: 0.7390 (mttt) cc_final: 0.6880 (pttm) REVERT: I 140 ASP cc_start: 0.7543 (m-30) cc_final: 0.7171 (m-30) REVERT: I 197 HIS cc_start: 0.8063 (t70) cc_final: 0.7747 (t-90) REVERT: J 19 ARG cc_start: 0.8424 (ptt180) cc_final: 0.8075 (ptt-90) REVERT: J 30 PHE cc_start: 0.8703 (m-80) cc_final: 0.8353 (m-80) REVERT: J 33 THR cc_start: 0.9209 (p) cc_final: 0.8931 (t) REVERT: J 49 TYR cc_start: 0.7834 (t80) cc_final: 0.6754 (t80) REVERT: J 61 LYS cc_start: 0.8987 (mtpt) cc_final: 0.8501 (ttpt) REVERT: J 69 ASN cc_start: 0.8720 (t0) cc_final: 0.8362 (t0) REVERT: J 122 VAL cc_start: 0.8508 (m) cc_final: 0.8149 (m) REVERT: K 4 TYR cc_start: 0.8682 (m-80) cc_final: 0.8130 (m-10) REVERT: K 8 PHE cc_start: 0.9297 (p90) cc_final: 0.9016 (p90) REVERT: K 9 MET cc_start: 0.8563 (mtm) cc_final: 0.8309 (mtp) REVERT: K 13 ASP cc_start: 0.8362 (m-30) cc_final: 0.7987 (m-30) REVERT: K 24 ARG cc_start: 0.8149 (mtp-110) cc_final: 0.7922 (mtm110) REVERT: K 40 GLU cc_start: 0.7415 (tt0) cc_final: 0.7146 (mp0) REVERT: K 56 LYS cc_start: 0.8342 (mttt) cc_final: 0.7712 (mmtm) REVERT: K 68 GLN cc_start: 0.6664 (mt0) cc_final: 0.6254 (mt0) REVERT: K 74 LEU cc_start: 0.9228 (tt) cc_final: 0.8983 (tt) REVERT: K 88 MET cc_start: 0.8512 (ptm) cc_final: 0.7838 (ptm) REVERT: K 90 MET cc_start: 0.8458 (mtm) cc_final: 0.7953 (mpp) REVERT: K 98 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7617 (mp0) REVERT: L 51 GLN cc_start: 0.9618 (mm-40) cc_final: 0.9401 (mm-40) REVERT: L 75 LYS cc_start: 0.6790 (tmmt) cc_final: 0.6173 (tmmt) REVERT: L 84 TYR cc_start: 0.2293 (p90) cc_final: 0.2086 (p90) REVERT: L 102 TRP cc_start: 0.9041 (m-10) cc_final: 0.7917 (m-10) REVERT: L 150 PHE cc_start: 0.8158 (m-80) cc_final: 0.7952 (m-80) REVERT: M 20 ASN cc_start: 0.9188 (t0) cc_final: 0.8878 (t0) REVERT: M 51 GLU cc_start: 0.7176 (mp0) cc_final: 0.6743 (mp0) REVERT: M 57 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7997 (mm-30) REVERT: M 91 LEU cc_start: 0.8810 (mt) cc_final: 0.8445 (mt) REVERT: M 110 MET cc_start: 0.7477 (ptt) cc_final: 0.6853 (ptt) REVERT: N 19 PHE cc_start: 0.7806 (m-80) cc_final: 0.7556 (m-80) REVERT: N 54 VAL cc_start: 0.8601 (m) cc_final: 0.8385 (p) REVERT: N 118 ARG cc_start: 0.8480 (mtp180) cc_final: 0.8245 (ttm-80) REVERT: O 48 ARG cc_start: 0.8473 (mtt90) cc_final: 0.7809 (mmt90) REVERT: O 59 LYS cc_start: 0.8895 (tptm) cc_final: 0.7977 (tptm) REVERT: O 72 ARG cc_start: 0.7878 (mmt-90) cc_final: 0.7547 (mmt-90) REVERT: P 51 PHE cc_start: 0.8056 (m-80) cc_final: 0.7613 (m-80) REVERT: P 60 PHE cc_start: 0.8908 (t80) cc_final: 0.8703 (t80) REVERT: P 67 GLU cc_start: 0.9260 (mt-10) cc_final: 0.9015 (mt-10) REVERT: P 68 ARG cc_start: 0.8599 (mtp180) cc_final: 0.8279 (ttt90) REVERT: P 82 GLU cc_start: 0.8042 (mp0) cc_final: 0.7534 (mp0) REVERT: P 106 ILE cc_start: 0.9188 (mm) cc_final: 0.8980 (pt) REVERT: P 121 ARG cc_start: 0.8510 (ttt-90) cc_final: 0.8262 (ttt90) REVERT: Q 5 GLN cc_start: 0.8492 (mt0) cc_final: 0.8209 (mt0) REVERT: Q 9 LYS cc_start: 0.9312 (tmmt) cc_final: 0.9087 (ttpp) REVERT: Q 13 ARG cc_start: 0.7437 (ttp-170) cc_final: 0.7074 (ttt180) REVERT: Q 42 LYS cc_start: 0.8017 (ptmt) cc_final: 0.7816 (mttp) REVERT: Q 65 TYR cc_start: 0.8628 (t80) cc_final: 0.8424 (t80) REVERT: Q 88 ASP cc_start: 0.8609 (m-30) cc_final: 0.8267 (m-30) REVERT: R 22 TYR cc_start: 0.8156 (t80) cc_final: 0.7903 (t80) REVERT: R 28 ARG cc_start: 0.8003 (tpt170) cc_final: 0.7715 (mmm160) REVERT: R 62 PHE cc_start: 0.7026 (t80) cc_final: 0.5825 (t80) REVERT: R 70 ARG cc_start: 0.7814 (ptp90) cc_final: 0.7537 (ptp-110) REVERT: R 79 LEU cc_start: 0.8715 (mt) cc_final: 0.8450 (mp) REVERT: R 86 ARG cc_start: 0.8630 (mtp180) cc_final: 0.8108 (ttm110) REVERT: R 109 LYS cc_start: 0.8976 (ttpt) cc_final: 0.8617 (ttpt) REVERT: S 5 MET cc_start: 0.8481 (mmp) cc_final: 0.8171 (mmp) REVERT: S 19 TYR cc_start: 0.8782 (m-10) cc_final: 0.8356 (m-10) REVERT: S 46 LYS cc_start: 0.9485 (tppt) cc_final: 0.9055 (tppt) REVERT: S 58 ARG cc_start: 0.8007 (mtp85) cc_final: 0.7296 (ttm170) REVERT: S 61 ASN cc_start: 0.9047 (t0) cc_final: 0.8741 (t0) REVERT: T 51 SER cc_start: 0.9122 (p) cc_final: 0.8729 (p) REVERT: T 79 GLN cc_start: 0.9213 (mm-40) cc_final: 0.8886 (tm-30) REVERT: T 81 ILE cc_start: 0.9240 (pt) cc_final: 0.8805 (tp) REVERT: U 12 LYS cc_start: 0.7133 (ttpt) cc_final: 0.6930 (ttpt) REVERT: U 16 PHE cc_start: 0.8379 (t80) cc_final: 0.7627 (t80) REVERT: U 17 TYR cc_start: 0.8880 (m-80) cc_final: 0.8461 (m-80) REVERT: U 18 GLN cc_start: 0.8668 (mt0) cc_final: 0.8446 (mt0) REVERT: U 23 ASP cc_start: 0.7886 (t70) cc_final: 0.7682 (t70) REVERT: U 26 ASN cc_start: 0.8048 (m110) cc_final: 0.7129 (m110) REVERT: U 35 ARG cc_start: 0.8464 (ptm-80) cc_final: 0.7424 (ttt-90) REVERT: U 56 ARG cc_start: 0.8896 (mmm160) cc_final: 0.8307 (mmm160) REVERT: V 8 GLN cc_start: 0.8601 (mm-40) cc_final: 0.7874 (tp40) REVERT: V 14 ASP cc_start: 0.7506 (t70) cc_final: 0.7254 (t0) REVERT: V 38 LYS cc_start: 0.8833 (tttt) cc_final: 0.8272 (tppt) REVERT: V 61 ARG cc_start: 0.8194 (ptt90) cc_final: 0.7946 (ptt-90) REVERT: V 64 ARG cc_start: 0.8189 (ttp-110) cc_final: 0.7751 (ttp80) REVERT: V 73 THR cc_start: 0.8212 (p) cc_final: 0.8000 (p) REVERT: W 23 LYS cc_start: 0.8446 (mtmm) cc_final: 0.8205 (mtmm) REVERT: W 49 LYS cc_start: 0.8282 (ttpp) cc_final: 0.7509 (ttmm) REVERT: W 53 GLN cc_start: 0.9100 (mt0) cc_final: 0.8822 (mt0) REVERT: X 60 PHE cc_start: 0.9213 (t80) cc_final: 0.8745 (t80) REVERT: Y 15 LYS cc_start: 0.9101 (tttt) cc_final: 0.8779 (tttt) REVERT: Y 18 LYS cc_start: 0.9330 (ttmm) cc_final: 0.8761 (tptp) REVERT: Y 25 SER cc_start: 0.8557 (m) cc_final: 0.8091 (p) REVERT: Y 30 PHE cc_start: 0.8904 (m-80) cc_final: 0.8235 (m-80) REVERT: Y 42 ASP cc_start: 0.8449 (m-30) cc_final: 0.7351 (p0) REVERT: Y 54 GLN cc_start: 0.8423 (tt0) cc_final: 0.8099 (tt0) REVERT: Y 77 ASN cc_start: 0.9105 (p0) cc_final: 0.8576 (p0) REVERT: Y 78 LEU cc_start: 0.9584 (mt) cc_final: 0.9357 (mt) REVERT: Y 81 GLN cc_start: 0.8816 (mm110) cc_final: 0.8320 (mm-40) REVERT: Z 23 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7198 (mp0) outliers start: 30 outliers final: 12 residues processed: 2444 average time/residue: 1.4230 time to fit residues: 5831.3763 Evaluate side-chains 1982 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 1969 time to evaluate : 6.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain i residue 92 PRO Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain s residue 17 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain Z residue 23 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 892 optimal weight: 10.0000 chunk 801 optimal weight: 6.9990 chunk 444 optimal weight: 20.0000 chunk 273 optimal weight: 8.9990 chunk 540 optimal weight: 4.9990 chunk 428 optimal weight: 10.0000 chunk 828 optimal weight: 10.0000 chunk 320 optimal weight: 9.9990 chunk 503 optimal weight: 5.9990 chunk 616 optimal weight: 10.0000 chunk 959 optimal weight: 10.0000 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 36 ASN b 89 ASN b 114 GLN b 127 ASN b 162 GLN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 GLN c 167 ASN d 9 GLN d 41 GLN f 29 ASN ** f 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 72 ASN g 2 GLN g 145 ASN h 57 ASN h 103 ASN h 122 GLN i 5 GLN i 29 GLN i 33 ASN ** i 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 40 HIS ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 17 ASN n 3 HIS ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 36 GLN q 51 GLN q 55 GLN r 6 GLN r 66 HIS r 82 HIS r 87 GLN s 7 HIS ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN t 70 HIS ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 68 ASN w 8 ASN w 42 HIS x 22 ASN y 27 ASN y 38 GLN y 58 ASN z 33 HIS ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 13 ASN G 17 HIS ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 102 ASN G 121 GLN H 5 HIS H 24 ASN H 31 ASN H 68 HIS ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 39 GLN I 40 HIS ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 85 GLN ** L 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 75 GLN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS Q 111 GLN R 7 ASN R 104 ASN S 34 ASN S 42 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 41 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 44 HIS W 51 GLN Y 12 GLN a 47 ASN ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8304 moved from start: 0.2643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.128 163217 Z= 0.395 Angle : 0.791 11.868 244200 Z= 0.405 Chirality : 0.044 0.309 31236 Planarity : 0.006 0.080 13083 Dihedral : 22.864 179.640 81793 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 20.03 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.84 % Favored : 90.96 % Rotamer: Outliers : 6.19 % Allowed : 17.72 % Favored : 76.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.40 (0.10), residues: 5919 helix: -1.65 (0.10), residues: 1883 sheet: -2.24 (0.15), residues: 1035 loop : -2.67 (0.10), residues: 3001 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP f 61 HIS 0.014 0.002 HIS j 80 PHE 0.026 0.003 PHE N 19 TYR 0.024 0.002 TYR W 50 ARG 0.029 0.001 ARG w 73 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2361 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 2057 time to evaluate : 6.415 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.8503 (t70) cc_final: 0.8158 (t70) REVERT: b 73 ILE cc_start: 0.9208 (mt) cc_final: 0.8995 (mp) REVERT: b 90 ILE cc_start: 0.9190 (pt) cc_final: 0.8434 (pt) REVERT: b 107 LYS cc_start: 0.8591 (ttmt) cc_final: 0.8304 (ttmm) REVERT: b 114 GLN cc_start: 0.8641 (tm130) cc_final: 0.8389 (tm130) REVERT: b 153 LEU cc_start: 0.8095 (mm) cc_final: 0.7894 (mm) REVERT: b 196 ASN cc_start: 0.8361 (t0) cc_final: 0.7834 (t0) REVERT: c 49 GLN cc_start: 0.8518 (tt0) cc_final: 0.8304 (tt0) REVERT: c 79 LEU cc_start: 0.9043 (mt) cc_final: 0.8813 (mp) REVERT: c 124 ARG cc_start: 0.8720 (ttt180) cc_final: 0.8331 (ttt180) REVERT: d 92 HIS cc_start: 0.8367 (m90) cc_final: 0.8167 (m90) REVERT: d 136 GLN cc_start: 0.8307 (tp40) cc_final: 0.8083 (tp-100) REVERT: d 145 ASP cc_start: 0.8362 (t0) cc_final: 0.7619 (t0) REVERT: d 146 VAL cc_start: 0.9044 (m) cc_final: 0.8835 (m) REVERT: d 181 ILE cc_start: 0.9287 (OUTLIER) cc_final: 0.9045 (tp) REVERT: e 4 HIS cc_start: 0.7822 (t-170) cc_final: 0.7581 (t70) REVERT: e 6 TYR cc_start: 0.8152 (t80) cc_final: 0.7390 (t80) REVERT: e 18 GLU cc_start: 0.9448 (tt0) cc_final: 0.9092 (tm-30) REVERT: e 31 GLU cc_start: 0.7856 (tt0) cc_final: 0.7491 (tt0) REVERT: e 32 LYS cc_start: 0.7980 (pttt) cc_final: 0.7697 (pttt) REVERT: e 37 MET cc_start: 0.7363 (ttm) cc_final: 0.7046 (tpt) REVERT: e 48 LEU cc_start: 0.9356 (tp) cc_final: 0.9074 (tt) REVERT: e 55 ASP cc_start: 0.7665 (m-30) cc_final: 0.7217 (m-30) REVERT: e 59 ILE cc_start: 0.8490 (tp) cc_final: 0.8271 (tp) REVERT: e 89 THR cc_start: 0.8267 (m) cc_final: 0.7762 (p) REVERT: e 99 PHE cc_start: 0.9240 (t80) cc_final: 0.8876 (t80) REVERT: e 100 GLU cc_start: 0.9265 (mm-30) cc_final: 0.8916 (mm-30) REVERT: e 124 ARG cc_start: 0.8369 (mmt180) cc_final: 0.7975 (mmt180) REVERT: e 127 TYR cc_start: 0.8249 (t80) cc_final: 0.8037 (t80) REVERT: e 137 PHE cc_start: 0.8757 (m-10) cc_final: 0.8160 (m-10) REVERT: e 154 THR cc_start: 0.9223 (m) cc_final: 0.8683 (p) REVERT: e 172 PHE cc_start: 0.8331 (m-80) cc_final: 0.7658 (m-80) REVERT: f 57 TYR cc_start: 0.8403 (m-80) cc_final: 0.8143 (m-10) REVERT: f 74 MET cc_start: 0.7896 (mtp) cc_final: 0.7597 (ttm) REVERT: f 123 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7377 (tm-30) REVERT: f 148 ARG cc_start: 0.8581 (ttt-90) cc_final: 0.8239 (tpt-90) REVERT: f 150 TYR cc_start: 0.8927 (m-80) cc_final: 0.8505 (m-80) REVERT: f 166 GLU cc_start: 0.7333 (tt0) cc_final: 0.6879 (tt0) REVERT: f 176 LYS cc_start: 0.5106 (OUTLIER) cc_final: 0.3775 (tmmt) REVERT: g 2 GLN cc_start: 0.8746 (mm110) cc_final: 0.8531 (mm-40) REVERT: g 42 LYS cc_start: 0.8963 (ptpp) cc_final: 0.8534 (pptt) REVERT: h 129 LEU cc_start: 0.2250 (mt) cc_final: 0.1414 (pp) REVERT: i 16 MET cc_start: 0.7478 (tmm) cc_final: 0.7054 (tmm) REVERT: i 69 VAL cc_start: 0.8703 (t) cc_final: 0.8485 (m) REVERT: i 117 THR cc_start: -0.1559 (OUTLIER) cc_final: -0.1812 (t) REVERT: j 56 VAL cc_start: 0.9570 (t) cc_final: 0.9318 (p) REVERT: j 76 HIS cc_start: 0.8915 (OUTLIER) cc_final: 0.8380 (p-80) REVERT: j 92 MET cc_start: 0.9059 (mmm) cc_final: 0.8301 (mmm) REVERT: j 95 ARG cc_start: 0.7715 (ttp80) cc_final: 0.7370 (ttp80) REVERT: j 98 GLU cc_start: 0.8184 (mp0) cc_final: 0.7707 (mp0) REVERT: j 99 ARG cc_start: 0.8614 (mmm-85) cc_final: 0.8356 (tpp80) REVERT: j 103 ILE cc_start: 0.9217 (mt) cc_final: 0.9000 (mt) REVERT: j 108 MET cc_start: 0.9178 (mtt) cc_final: 0.8901 (mtp) REVERT: j 118 MET cc_start: 0.7951 (mmt) cc_final: 0.7725 (mmt) REVERT: k 20 MET cc_start: 0.7988 (tpt) cc_final: 0.7265 (tpt) REVERT: k 23 LYS cc_start: 0.8373 (tppt) cc_final: 0.7846 (tptp) REVERT: k 73 ASP cc_start: 0.9222 (p0) cc_final: 0.8880 (p0) REVERT: l 10 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8145 (tp30) REVERT: l 14 LYS cc_start: 0.8420 (tppt) cc_final: 0.8168 (tppt) REVERT: m 17 ASN cc_start: 0.7679 (OUTLIER) cc_final: 0.7265 (t0) REVERT: m 33 LEU cc_start: 0.8608 (tp) cc_final: 0.8407 (tt) REVERT: m 44 ARG cc_start: 0.8656 (mtt-85) cc_final: 0.8331 (mtp85) REVERT: m 53 MET cc_start: 0.7982 (ttp) cc_final: 0.7661 (ttm) REVERT: m 97 GLN cc_start: 0.8201 (mt0) cc_final: 0.7774 (mt0) REVERT: m 102 LEU cc_start: 0.9094 (mp) cc_final: 0.8890 (mp) REVERT: m 104 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7266 (mt-10) REVERT: m 105 MET cc_start: 0.8175 (ttm) cc_final: 0.7973 (ttm) REVERT: m 111 GLU cc_start: 0.8432 (tp30) cc_final: 0.6914 (mm-30) REVERT: m 115 GLU cc_start: 0.8071 (mp0) cc_final: 0.6810 (mp0) REVERT: m 127 LYS cc_start: 0.8301 (ttpp) cc_final: 0.7996 (tppt) REVERT: n 20 MET cc_start: 0.8936 (ptm) cc_final: 0.8726 (ppp) REVERT: n 24 MET cc_start: 0.8814 (tpp) cc_final: 0.8577 (tpp) REVERT: n 44 LEU cc_start: 0.8710 (tp) cc_final: 0.8477 (tp) REVERT: n 46 ARG cc_start: 0.8534 (mtp85) cc_final: 0.8259 (ttm-80) REVERT: n 99 LYS cc_start: 0.9416 (mppt) cc_final: 0.9010 (mttt) REVERT: n 116 VAL cc_start: 0.9127 (t) cc_final: 0.8176 (m) REVERT: n 117 ASP cc_start: 0.7723 (m-30) cc_final: 0.7297 (m-30) REVERT: o 4 LYS cc_start: 0.9130 (mmmt) cc_final: 0.8682 (mmmt) REVERT: o 31 THR cc_start: 0.8891 (m) cc_final: 0.8684 (m) REVERT: o 34 HIS cc_start: 0.8260 (m-70) cc_final: 0.7814 (m-70) REVERT: o 43 ASN cc_start: 0.8603 (p0) cc_final: 0.8370 (p0) REVERT: o 45 SER cc_start: 0.7112 (t) cc_final: 0.6589 (t) REVERT: o 46 GLU cc_start: 0.6404 (mp0) cc_final: 0.5621 (mp0) REVERT: o 104 GLN cc_start: 0.8426 (tm-30) cc_final: 0.7922 (pp30) REVERT: p 6 GLN cc_start: 0.8150 (pt0) cc_final: 0.7736 (tm-30) REVERT: p 7 LEU cc_start: 0.8529 (tt) cc_final: 0.8068 (tp) REVERT: p 13 LYS cc_start: 0.8899 (ptpt) cc_final: 0.7779 (ttmt) REVERT: p 36 LYS cc_start: 0.8524 (mppt) cc_final: 0.8250 (mmtm) REVERT: q 44 TYR cc_start: 0.8886 (m-10) cc_final: 0.8621 (m-10) REVERT: r 21 ARG cc_start: 0.9061 (mtp-110) cc_final: 0.8800 (mmm160) REVERT: r 22 LEU cc_start: 0.9092 (pp) cc_final: 0.8741 (pp) REVERT: r 66 HIS cc_start: 0.8407 (OUTLIER) cc_final: 0.7843 (m-70) REVERT: r 76 LYS cc_start: 0.8791 (mttt) cc_final: 0.8466 (mttm) REVERT: r 83 TYR cc_start: 0.8743 (t80) cc_final: 0.8408 (t80) REVERT: s 22 ASP cc_start: 0.8887 (OUTLIER) cc_final: 0.8625 (t0) REVERT: s 49 LYS cc_start: 0.8820 (ttmm) cc_final: 0.8371 (tptt) REVERT: s 52 GLU cc_start: 0.8363 (tt0) cc_final: 0.8096 (tt0) REVERT: s 103 ILE cc_start: 0.9208 (mm) cc_final: 0.9003 (tp) REVERT: t 48 GLN cc_start: 0.8248 (mm110) cc_final: 0.8030 (mm110) REVERT: t 93 LEU cc_start: 0.8270 (mt) cc_final: 0.7860 (tt) REVERT: u 6 ARG cc_start: 0.9163 (ttt90) cc_final: 0.8797 (ttt180) REVERT: u 94 PHE cc_start: 0.8838 (p90) cc_final: 0.8561 (p90) REVERT: v 45 ASP cc_start: 0.9261 (m-30) cc_final: 0.8521 (p0) REVERT: v 46 LYS cc_start: 0.9251 (mmtm) cc_final: 0.8990 (mmmm) REVERT: v 53 LYS cc_start: 0.9070 (mttt) cc_final: 0.8695 (mtmm) REVERT: v 61 LEU cc_start: 0.8936 (mp) cc_final: 0.8380 (mt) REVERT: v 76 ASP cc_start: 0.8666 (t70) cc_final: 0.8445 (t0) REVERT: v 80 HIS cc_start: 0.8707 (t-90) cc_final: 0.8224 (t-90) REVERT: w 72 ASN cc_start: 0.9198 (m-40) cc_final: 0.8760 (m-40) REVERT: x 16 ASN cc_start: 0.8767 (t0) cc_final: 0.8328 (m-40) REVERT: x 53 LYS cc_start: 0.8544 (ttpp) cc_final: 0.8134 (tptt) REVERT: x 55 MET cc_start: 0.8193 (mmm) cc_final: 0.7343 (mmm) REVERT: x 61 LYS cc_start: 0.8742 (mttt) cc_final: 0.8189 (mttm) REVERT: x 69 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7537 (tm-30) REVERT: x 75 GLU cc_start: 0.8113 (mp0) cc_final: 0.7007 (mp0) REVERT: y 1 MET cc_start: 0.7774 (tpt) cc_final: 0.7382 (tpp) REVERT: y 25 GLN cc_start: 0.8430 (tp40) cc_final: 0.8123 (tm-30) REVERT: y 38 GLN cc_start: 0.8888 (tp40) cc_final: 0.8623 (tp-100) REVERT: y 45 GLN cc_start: 0.8517 (pt0) cc_final: 0.8121 (mp10) REVERT: y 48 ARG cc_start: 0.8552 (mmt90) cc_final: 0.8345 (mmt90) REVERT: z 46 MET cc_start: 0.8377 (mtt) cc_final: 0.8163 (mtp) REVERT: B 4 GLN cc_start: 0.8592 (tp40) cc_final: 0.8388 (mm-40) REVERT: B 18 HIS cc_start: 0.7614 (m-70) cc_final: 0.7173 (m170) REVERT: B 30 ASP cc_start: 0.7694 (t70) cc_final: 0.7275 (t0) REVERT: B 36 LYS cc_start: 0.9275 (mmtp) cc_final: 0.8894 (mmmt) REVERT: B 37 HIS cc_start: 0.8821 (p90) cc_final: 0.8440 (p90) REVERT: C 25 ASN cc_start: 0.8595 (t0) cc_final: 0.8389 (t0) REVERT: C 36 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8159 (ttmm) REVERT: C 49 LYS cc_start: 0.8444 (mttt) cc_final: 0.8196 (mttp) REVERT: E 56 LEU cc_start: 0.9018 (mm) cc_final: 0.8627 (mp) REVERT: F 1 MET cc_start: 0.7814 (mtm) cc_final: 0.7018 (mtm) REVERT: G 25 LYS cc_start: 0.8780 (mtmt) cc_final: 0.8207 (tptm) REVERT: G 90 PHE cc_start: 0.8682 (p90) cc_final: 0.8265 (p90) REVERT: G 92 ASN cc_start: 0.8791 (p0) cc_final: 0.8430 (p0) REVERT: G 108 GLN cc_start: 0.9440 (mt0) cc_final: 0.8944 (mp10) REVERT: G 135 MET cc_start: 0.8915 (ptm) cc_final: 0.8652 (ppp) REVERT: G 139 GLU cc_start: 0.8690 (tp30) cc_final: 0.7841 (mm-30) REVERT: G 164 ASP cc_start: 0.6581 (t0) cc_final: 0.5376 (t0) REVERT: G 167 HIS cc_start: 0.8473 (t70) cc_final: 0.7968 (t-170) REVERT: G 168 GLU cc_start: 0.8529 (mm-30) cc_final: 0.7689 (mp0) REVERT: G 207 ARG cc_start: 0.8017 (ptt-90) cc_final: 0.7622 (ptt-90) REVERT: H 2 GLN cc_start: 0.7677 (pt0) cc_final: 0.7337 (pt0) REVERT: H 40 GLN cc_start: 0.9179 (tt0) cc_final: 0.8869 (pt0) REVERT: H 124 GLU cc_start: 0.8789 (pt0) cc_final: 0.8344 (pp20) REVERT: H 169 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8267 (tm-30) REVERT: I 34 GLU cc_start: 0.6706 (OUTLIER) cc_final: 0.5757 (mp0) REVERT: I 50 TYR cc_start: 0.8963 (t80) cc_final: 0.8670 (t80) REVERT: I 53 GLN cc_start: 0.8444 (mt0) cc_final: 0.8092 (mp10) REVERT: I 55 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.7999 (tpm170) REVERT: I 69 ARG cc_start: 0.9237 (mmm160) cc_final: 0.9007 (mmm160) REVERT: I 74 TYR cc_start: 0.8931 (m-80) cc_final: 0.8269 (m-80) REVERT: I 75 TYR cc_start: 0.9094 (t80) cc_final: 0.8789 (t80) REVERT: I 120 LYS cc_start: 0.7119 (mttt) cc_final: 0.6528 (pttm) REVERT: I 140 ASP cc_start: 0.7304 (m-30) cc_final: 0.6791 (m-30) REVERT: I 144 ILE cc_start: 0.7380 (pt) cc_final: 0.7016 (pt) REVERT: I 169 TRP cc_start: 0.8429 (p90) cc_final: 0.8100 (p90) REVERT: I 177 MET cc_start: 0.6519 (mtt) cc_final: 0.6265 (mtt) REVERT: J 19 ARG cc_start: 0.8539 (ptt180) cc_final: 0.8170 (ptp90) REVERT: J 22 LYS cc_start: 0.8662 (mmtt) cc_final: 0.8382 (mmtt) REVERT: J 33 THR cc_start: 0.9143 (p) cc_final: 0.8731 (t) REVERT: J 49 TYR cc_start: 0.7638 (t80) cc_final: 0.6628 (t80) REVERT: J 67 ARG cc_start: 0.8321 (mmt-90) cc_final: 0.7924 (mmt-90) REVERT: J 71 ILE cc_start: 0.8494 (tt) cc_final: 0.8210 (tt) REVERT: J 144 GLU cc_start: 0.8357 (tt0) cc_final: 0.8016 (mt-10) REVERT: J 147 ASN cc_start: 0.8775 (OUTLIER) cc_final: 0.8293 (p0) REVERT: J 155 LYS cc_start: 0.9184 (OUTLIER) cc_final: 0.8982 (ttpt) REVERT: K 8 PHE cc_start: 0.8699 (p90) cc_final: 0.8463 (p90) REVERT: K 38 ARG cc_start: 0.5447 (mtt-85) cc_final: 0.4864 (mtp85) REVERT: K 44 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7272 (ttm110) REVERT: K 56 LYS cc_start: 0.8624 (mttt) cc_final: 0.8174 (mttm) REVERT: K 61 LEU cc_start: 0.8286 (tp) cc_final: 0.8045 (tp) REVERT: K 78 PHE cc_start: 0.8888 (m-10) cc_final: 0.8628 (m-10) REVERT: K 90 MET cc_start: 0.8554 (mtm) cc_final: 0.8055 (mtm) REVERT: K 98 GLU cc_start: 0.8057 (mm-30) cc_final: 0.6810 (mp0) REVERT: L 66 GLU cc_start: 0.9351 (tt0) cc_final: 0.8976 (tm-30) REVERT: L 75 LYS cc_start: 0.6893 (tmmt) cc_final: 0.6280 (tmmt) REVERT: L 98 LEU cc_start: 0.9247 (tp) cc_final: 0.8930 (tt) REVERT: L 102 TRP cc_start: 0.9013 (m-10) cc_final: 0.7874 (m-10) REVERT: M 9 MET cc_start: 0.8535 (ttm) cc_final: 0.8183 (ttm) REVERT: M 41 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8537 (mt-10) REVERT: M 51 GLU cc_start: 0.7141 (mp0) cc_final: 0.6599 (mp0) REVERT: M 91 LEU cc_start: 0.9074 (mt) cc_final: 0.8626 (mt) REVERT: M 110 MET cc_start: 0.7300 (ptt) cc_final: 0.6642 (ptt) REVERT: N 49 GLN cc_start: 0.7953 (mt0) cc_final: 0.7690 (mt0) REVERT: N 125 GLN cc_start: 0.8727 (mm110) cc_final: 0.8390 (mm-40) REVERT: O 37 ARG cc_start: 0.8664 (tpp80) cc_final: 0.8009 (tpt90) REVERT: O 48 ARG cc_start: 0.8564 (mtt90) cc_final: 0.7713 (mmt90) REVERT: P 13 LYS cc_start: 0.8894 (tmtt) cc_final: 0.8186 (mmmt) REVERT: P 14 GLN cc_start: 0.8715 (mm-40) cc_final: 0.8477 (mp10) REVERT: P 55 ARG cc_start: 0.8927 (ptp90) cc_final: 0.7964 (mtm110) REVERT: P 67 GLU cc_start: 0.9279 (mt-10) cc_final: 0.9058 (mt-10) REVERT: P 76 TYR cc_start: 0.8044 (m-80) cc_final: 0.7797 (m-80) REVERT: P 82 GLU cc_start: 0.8106 (mp0) cc_final: 0.7830 (mp0) REVERT: P 121 ARG cc_start: 0.8701 (ttt-90) cc_final: 0.8445 (ttt90) REVERT: Q 9 LYS cc_start: 0.9277 (tmmt) cc_final: 0.8995 (ttpp) REVERT: Q 42 LYS cc_start: 0.8020 (ptmt) cc_final: 0.7791 (mttt) REVERT: Q 88 ASP cc_start: 0.8670 (m-30) cc_final: 0.8340 (m-30) REVERT: R 12 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7742 (mtpt) REVERT: R 70 ARG cc_start: 0.7875 (ptp90) cc_final: 0.7509 (ptp-170) REVERT: R 109 LYS cc_start: 0.9061 (ttpt) cc_final: 0.8830 (ttpt) REVERT: S 2 LYS cc_start: 0.7957 (mtpp) cc_final: 0.7591 (mtmt) REVERT: S 61 ASN cc_start: 0.9075 (t0) cc_final: 0.8778 (t0) REVERT: S 62 ARG cc_start: 0.7470 (OUTLIER) cc_final: 0.6973 (mtp180) REVERT: T 25 GLU cc_start: 0.8739 (pt0) cc_final: 0.8143 (pm20) REVERT: T 53 ARG cc_start: 0.8650 (ttt-90) cc_final: 0.8191 (tpp80) REVERT: T 79 GLN cc_start: 0.9151 (mm-40) cc_final: 0.8883 (tm-30) REVERT: T 82 GLU cc_start: 0.8604 (tp30) cc_final: 0.8377 (tp30) REVERT: U 6 LEU cc_start: 0.8150 (mt) cc_final: 0.7655 (mt) REVERT: U 16 PHE cc_start: 0.8507 (t80) cc_final: 0.8238 (t80) REVERT: U 17 TYR cc_start: 0.8787 (m-80) cc_final: 0.8512 (m-80) REVERT: U 26 ASN cc_start: 0.8204 (m110) cc_final: 0.7246 (m110) REVERT: U 35 ARG cc_start: 0.8582 (ptm-80) cc_final: 0.8227 (ttp80) REVERT: U 51 ARG cc_start: 0.7241 (mtm-85) cc_final: 0.6905 (mtm-85) REVERT: U 63 GLN cc_start: 0.8038 (tp40) cc_final: 0.7636 (tp-100) REVERT: V 32 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8369 (mt) REVERT: V 38 LYS cc_start: 0.8877 (tttt) cc_final: 0.8349 (tppt) REVERT: V 61 ARG cc_start: 0.8507 (ptt90) cc_final: 0.8230 (ptt-90) REVERT: V 64 ARG cc_start: 0.8005 (ttp-110) cc_final: 0.7484 (ttp80) REVERT: V 73 THR cc_start: 0.8240 (p) cc_final: 0.7956 (p) REVERT: W 23 LYS cc_start: 0.8607 (mtmm) cc_final: 0.8404 (mtmm) REVERT: W 49 LYS cc_start: 0.8170 (ttpp) cc_final: 0.7448 (ttmm) REVERT: W 53 GLN cc_start: 0.9143 (mt0) cc_final: 0.8828 (mt0) REVERT: X 31 ARG cc_start: 0.7977 (OUTLIER) cc_final: 0.7642 (mtp85) REVERT: X 60 PHE cc_start: 0.9104 (t80) cc_final: 0.8775 (t80) REVERT: Y 9 ARG cc_start: 0.8543 (mmm-85) cc_final: 0.8057 (mtt180) REVERT: Y 28 ARG cc_start: 0.8410 (mtt180) cc_final: 0.7770 (mtm180) REVERT: Y 30 PHE cc_start: 0.9125 (m-80) cc_final: 0.8688 (m-80) REVERT: Y 48 LYS cc_start: 0.9270 (pttm) cc_final: 0.8724 (ptmm) REVERT: Y 50 PHE cc_start: 0.9207 (t80) cc_final: 0.8634 (t80) REVERT: Y 53 MET cc_start: 0.7608 (ptm) cc_final: 0.6940 (ppp) REVERT: Y 54 GLN cc_start: 0.8787 (tt0) cc_final: 0.7767 (tt0) REVERT: Y 69 ASN cc_start: 0.8800 (t0) cc_final: 0.8169 (t0) REVERT: Y 78 LEU cc_start: 0.9652 (mt) cc_final: 0.9365 (mt) REVERT: Z 33 ARG cc_start: 0.8348 (ptt-90) cc_final: 0.8084 (ptt-90) REVERT: a 65 LEU cc_start: 0.5768 (tp) cc_final: 0.5515 (tp) outliers start: 304 outliers final: 194 residues processed: 2167 average time/residue: 1.3876 time to fit residues: 5115.4747 Evaluate side-chains 2082 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 1872 time to evaluate : 6.160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 184 GLU Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 113 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 115 GLN Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 39 VAL 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 p residue 65 ASN Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 6 GLN Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain v residue 7 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 117 GLU Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 55 ARG Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 51 LYS Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 12 LYS Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 60 TRP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 31 ARG Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 194 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 533 optimal weight: 0.6980 chunk 297 optimal weight: 3.9990 chunk 798 optimal weight: 10.0000 chunk 653 optimal weight: 10.0000 chunk 264 optimal weight: 9.9990 chunk 961 optimal weight: 10.0000 chunk 1038 optimal weight: 10.0000 chunk 856 optimal weight: 10.0000 chunk 953 optimal weight: 10.0000 chunk 327 optimal weight: 8.9990 chunk 771 optimal weight: 10.0000 overall best weight: 6.7390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 225 ASN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN ** e 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 GLN i 93 ASN j 58 ASN k 82 ASN n 18 GLN ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 82 HIS r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN t 70 HIS v 49 ASN z 8 GLN z 19 HIS D 13 ASN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN G 57 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN G 169 HIS H 31 ASN H 68 HIS H 99 GLN I 115 GLN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 139 ASN J 69 ASN ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 20 ASN N 24 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN P 14 GLN P 28 ASN ** Q 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 90 HIS ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.3468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.090 163217 Z= 0.348 Angle : 0.708 12.998 244200 Z= 0.363 Chirality : 0.040 0.397 31236 Planarity : 0.006 0.071 13083 Dihedral : 23.150 178.964 81776 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 18.54 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.77 % Favored : 90.00 % Rotamer: Outliers : 7.17 % Allowed : 20.94 % Favored : 71.89 % 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: -2.76 (0.10), residues: 5919 helix: -0.86 (0.11), residues: 1891 sheet: -2.04 (0.15), residues: 1024 loop : -2.43 (0.10), residues: 3004 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP b 212 HIS 0.039 0.002 HIS r 66 PHE 0.029 0.002 PHE L 17 TYR 0.028 0.002 TYR G 212 ARG 0.023 0.001 ARG V 5 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2324 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1972 time to evaluate : 6.195 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.8530 (t70) cc_final: 0.8216 (t70) REVERT: b 90 ILE cc_start: 0.9006 (pt) cc_final: 0.8744 (pt) REVERT: b 114 GLN cc_start: 0.8758 (tm130) cc_final: 0.8493 (tm130) REVERT: b 196 ASN cc_start: 0.8454 (t0) cc_final: 0.7816 (t0) REVERT: c 36 GLN cc_start: 0.8391 (OUTLIER) cc_final: 0.7875 (tm-30) REVERT: c 59 ARG cc_start: 0.8064 (tpt170) cc_final: 0.7842 (tpt170) REVERT: c 79 LEU cc_start: 0.9026 (mt) cc_final: 0.8450 (mt) REVERT: d 136 GLN cc_start: 0.8446 (tp40) cc_final: 0.7713 (tp-100) REVERT: d 140 ASP cc_start: 0.8043 (p0) cc_final: 0.7768 (p0) REVERT: d 145 ASP cc_start: 0.8279 (t0) cc_final: 0.7537 (t0) REVERT: d 181 ILE cc_start: 0.9310 (OUTLIER) cc_final: 0.9066 (tp) REVERT: e 6 TYR cc_start: 0.8503 (t80) cc_final: 0.8113 (t80) REVERT: e 31 GLU cc_start: 0.7693 (tt0) cc_final: 0.7261 (tt0) REVERT: e 32 LYS cc_start: 0.8132 (pttt) cc_final: 0.7701 (pttt) REVERT: e 37 MET cc_start: 0.7383 (ttm) cc_final: 0.7025 (tpt) REVERT: e 55 ASP cc_start: 0.7689 (m-30) cc_final: 0.7255 (m-30) REVERT: e 59 ILE cc_start: 0.8552 (tp) cc_final: 0.8344 (tp) REVERT: e 76 PHE cc_start: 0.7611 (m-80) cc_final: 0.6116 (m-80) REVERT: e 89 THR cc_start: 0.8437 (m) cc_final: 0.7848 (p) REVERT: e 95 MET cc_start: 0.8855 (OUTLIER) cc_final: 0.8615 (ptm) REVERT: e 99 PHE cc_start: 0.9348 (t80) cc_final: 0.8930 (t80) REVERT: e 100 GLU cc_start: 0.9246 (mm-30) cc_final: 0.9043 (mm-30) REVERT: e 124 ARG cc_start: 0.8334 (mmt180) cc_final: 0.7845 (mmm-85) REVERT: e 137 PHE cc_start: 0.8717 (m-10) cc_final: 0.8070 (m-10) REVERT: e 154 THR cc_start: 0.9241 (m) cc_final: 0.8690 (p) REVERT: e 172 PHE cc_start: 0.8718 (m-80) cc_final: 0.8199 (m-80) REVERT: f 57 TYR cc_start: 0.8050 (m-80) cc_final: 0.7843 (m-10) REVERT: f 150 TYR cc_start: 0.8925 (m-80) cc_final: 0.8519 (m-80) REVERT: f 176 LYS cc_start: 0.5214 (OUTLIER) cc_final: 0.4379 (pttt) REVERT: g 1 MET cc_start: 0.9225 (mmm) cc_final: 0.8759 (mmm) REVERT: g 8 LYS cc_start: 0.9372 (mttp) cc_final: 0.8827 (tppt) REVERT: g 42 LYS cc_start: 0.9112 (ptpp) cc_final: 0.8651 (pptt) REVERT: h 1 MET cc_start: 0.3076 (mtt) cc_final: 0.2738 (mtt) REVERT: h 38 MET cc_start: -0.0934 (mmt) cc_final: -0.1401 (mmt) REVERT: i 16 MET cc_start: 0.7429 (tmm) cc_final: 0.6988 (tmm) REVERT: i 116 MET cc_start: 0.0928 (tpt) cc_final: -0.0275 (tpt) REVERT: j 9 GLU cc_start: 0.8001 (mp0) cc_final: 0.7752 (mp0) REVERT: j 76 HIS cc_start: 0.9120 (OUTLIER) cc_final: 0.8633 (p-80) REVERT: j 92 MET cc_start: 0.8971 (mmm) cc_final: 0.8329 (mmm) REVERT: j 95 ARG cc_start: 0.7770 (ttp80) cc_final: 0.6472 (ttp80) REVERT: j 99 ARG cc_start: 0.8703 (mmm-85) cc_final: 0.8469 (tpp80) REVERT: j 108 MET cc_start: 0.9163 (mtt) cc_final: 0.8873 (mtp) REVERT: j 116 ARG cc_start: 0.8492 (mtm-85) cc_final: 0.8111 (mtm-85) REVERT: j 120 ARG cc_start: 0.8549 (mtt-85) cc_final: 0.8289 (mtt-85) REVERT: k 1 MET cc_start: 0.7110 (ttt) cc_final: 0.6834 (ttt) REVERT: k 18 ARG cc_start: 0.8463 (OUTLIER) cc_final: 0.7792 (mtp85) REVERT: k 20 MET cc_start: 0.7927 (tpt) cc_final: 0.7722 (tpt) REVERT: k 23 LYS cc_start: 0.8276 (tppt) cc_final: 0.7748 (tptp) REVERT: k 51 LYS cc_start: 0.8950 (mtmm) cc_final: 0.8716 (mtmm) REVERT: k 73 ASP cc_start: 0.9255 (p0) cc_final: 0.8909 (p0) REVERT: k 105 ARG cc_start: 0.8093 (tpp-160) cc_final: 0.7026 (tpt90) REVERT: l 14 LYS cc_start: 0.8488 (tppt) cc_final: 0.8101 (tptp) REVERT: m 34 LYS cc_start: 0.8003 (ttmt) cc_final: 0.7802 (ttpp) REVERT: m 53 MET cc_start: 0.7864 (ttp) cc_final: 0.7591 (ttp) REVERT: m 64 TRP cc_start: 0.8879 (m-90) cc_final: 0.8629 (m-90) REVERT: m 97 GLN cc_start: 0.8188 (mt0) cc_final: 0.7750 (mt0) REVERT: m 100 LYS cc_start: 0.8841 (tttp) cc_final: 0.8326 (tppt) REVERT: m 104 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7295 (mt-10) REVERT: m 111 GLU cc_start: 0.8625 (tp30) cc_final: 0.7238 (mm-30) REVERT: m 115 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7076 (mp0) REVERT: n 1 MET cc_start: 0.8158 (ptm) cc_final: 0.7739 (ptm) REVERT: n 24 MET cc_start: 0.8794 (tpp) cc_final: 0.8564 (tpp) REVERT: n 30 ARG cc_start: 0.9068 (OUTLIER) cc_final: 0.8789 (ttm-80) REVERT: n 44 LEU cc_start: 0.8672 (tp) cc_final: 0.8454 (tp) REVERT: n 46 ARG cc_start: 0.8600 (mtp85) cc_final: 0.8250 (ttm-80) REVERT: n 99 LYS cc_start: 0.9509 (mppt) cc_final: 0.9053 (mttt) REVERT: n 116 VAL cc_start: 0.9116 (t) cc_final: 0.8255 (m) REVERT: o 4 LYS cc_start: 0.9031 (mmmt) cc_final: 0.8405 (mmmt) REVERT: o 34 HIS cc_start: 0.8181 (m-70) cc_final: 0.7933 (m170) REVERT: o 43 ASN cc_start: 0.8654 (p0) cc_final: 0.8354 (p0) REVERT: o 46 GLU cc_start: 0.6577 (mp0) cc_final: 0.6186 (mp0) REVERT: o 58 ILE cc_start: 0.8089 (mm) cc_final: 0.7876 (mm) REVERT: p 6 GLN cc_start: 0.8178 (pt0) cc_final: 0.7807 (tm-30) REVERT: p 13 LYS cc_start: 0.8798 (ptpt) cc_final: 0.7592 (ttmt) REVERT: p 36 LYS cc_start: 0.8497 (mppt) cc_final: 0.8239 (mmtm) REVERT: p 43 GLU cc_start: 0.8376 (tp30) cc_final: 0.8091 (mm-30) REVERT: p 88 ARG cc_start: 0.7320 (mmt-90) cc_final: 0.7105 (mmp80) REVERT: p 105 LYS cc_start: 0.9160 (mmmm) cc_final: 0.8574 (mmmm) REVERT: q 44 TYR cc_start: 0.8813 (m-10) cc_final: 0.8507 (m-10) REVERT: q 49 ARG cc_start: 0.8901 (mtm-85) cc_final: 0.8586 (mtm-85) REVERT: r 22 LEU cc_start: 0.9201 (pp) cc_final: 0.8851 (pp) REVERT: r 76 LYS cc_start: 0.8862 (mttt) cc_final: 0.8505 (mttm) REVERT: r 78 ARG cc_start: 0.8781 (tpp-160) cc_final: 0.8503 (tpp-160) REVERT: s 49 LYS cc_start: 0.8778 (ttmm) cc_final: 0.8404 (tppt) REVERT: s 52 GLU cc_start: 0.8394 (tt0) cc_final: 0.8177 (tt0) REVERT: s 59 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7426 (mp0) REVERT: s 62 ASP cc_start: 0.8509 (m-30) cc_final: 0.8243 (m-30) REVERT: t 4 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8087 (mm-30) REVERT: t 48 GLN cc_start: 0.8272 (mm110) cc_final: 0.8065 (mm110) REVERT: t 93 LEU cc_start: 0.8387 (mt) cc_final: 0.8059 (tt) REVERT: u 6 ARG cc_start: 0.9177 (ttt90) cc_final: 0.8768 (ttt180) REVERT: v 51 GLN cc_start: 0.8692 (pt0) cc_final: 0.8367 (pp30) REVERT: v 57 TYR cc_start: 0.7617 (m-80) cc_final: 0.7290 (m-10) REVERT: v 61 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8525 (mp) REVERT: v 76 ASP cc_start: 0.8720 (t70) cc_final: 0.8481 (t0) REVERT: v 80 HIS cc_start: 0.8771 (t-90) cc_final: 0.8332 (t-90) REVERT: w 25 GLU cc_start: 0.7477 (mt-10) cc_final: 0.6738 (mt-10) REVERT: x 16 ASN cc_start: 0.8801 (t0) cc_final: 0.8314 (m-40) REVERT: x 49 ARG cc_start: 0.9285 (ttm-80) cc_final: 0.9034 (ttm-80) REVERT: x 53 LYS cc_start: 0.8546 (ttpp) cc_final: 0.8315 (tttp) REVERT: x 55 MET cc_start: 0.8403 (mmm) cc_final: 0.8179 (mmm) REVERT: x 75 GLU cc_start: 0.8628 (mp0) cc_final: 0.8292 (mp0) REVERT: y 13 GLU cc_start: 0.8564 (mm-30) cc_final: 0.8089 (mm-30) REVERT: y 25 GLN cc_start: 0.8627 (tp40) cc_final: 0.8307 (tm-30) REVERT: y 38 GLN cc_start: 0.8900 (tp40) cc_final: 0.8470 (tp-100) REVERT: z 46 MET cc_start: 0.8556 (mtt) cc_final: 0.8201 (mtp) REVERT: B 4 GLN cc_start: 0.8646 (tp40) cc_final: 0.8325 (mm-40) REVERT: B 18 HIS cc_start: 0.7736 (m-70) cc_final: 0.7249 (m-70) REVERT: B 36 LYS cc_start: 0.9281 (mmtp) cc_final: 0.8914 (mmmt) REVERT: C 33 LEU cc_start: 0.7763 (mt) cc_final: 0.7522 (mt) REVERT: C 36 LYS cc_start: 0.8423 (ttmt) cc_final: 0.8177 (ttmm) REVERT: C 49 LYS cc_start: 0.8356 (mttt) cc_final: 0.8049 (mttp) REVERT: F 1 MET cc_start: 0.7518 (mtm) cc_final: 0.6560 (mtm) REVERT: G 18 GLN cc_start: 0.9032 (mt0) cc_final: 0.8573 (mt0) REVERT: G 21 TYR cc_start: 0.8604 (m-80) cc_final: 0.8053 (m-80) REVERT: G 25 LYS cc_start: 0.8695 (mtmt) cc_final: 0.8140 (tptm) REVERT: G 90 PHE cc_start: 0.8637 (p90) cc_final: 0.8067 (p90) REVERT: G 108 GLN cc_start: 0.9470 (mt0) cc_final: 0.8855 (mp10) REVERT: G 111 LYS cc_start: 0.9050 (mtmm) cc_final: 0.8769 (mttm) REVERT: G 164 ASP cc_start: 0.6687 (t0) cc_final: 0.6102 (t0) REVERT: G 166 ASP cc_start: 0.8767 (t0) cc_final: 0.8435 (t0) REVERT: G 167 HIS cc_start: 0.8494 (t70) cc_final: 0.7955 (t-170) REVERT: G 168 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8075 (mp0) REVERT: G 197 PHE cc_start: 0.8493 (m-10) cc_final: 0.8288 (m-10) REVERT: G 207 ARG cc_start: 0.8002 (ptt-90) cc_final: 0.7523 (ptt-90) REVERT: H 40 GLN cc_start: 0.9261 (tt0) cc_final: 0.8861 (pt0) REVERT: H 124 GLU cc_start: 0.8854 (pt0) cc_final: 0.8558 (pp20) REVERT: H 133 MET cc_start: 0.7400 (ttp) cc_final: 0.7090 (ttp) REVERT: H 141 MET cc_start: 0.7884 (mmm) cc_final: 0.7546 (mmm) REVERT: H 169 GLU cc_start: 0.8541 (tm-30) cc_final: 0.7913 (tm-30) REVERT: I 34 GLU cc_start: 0.6781 (OUTLIER) cc_final: 0.5744 (mp0) REVERT: I 53 GLN cc_start: 0.8464 (mt0) cc_final: 0.7937 (mp10) REVERT: I 74 TYR cc_start: 0.8932 (m-80) cc_final: 0.8731 (m-80) REVERT: I 120 LYS cc_start: 0.6792 (mttt) cc_final: 0.6156 (pttm) REVERT: I 140 ASP cc_start: 0.7988 (m-30) cc_final: 0.7358 (m-30) REVERT: I 169 TRP cc_start: 0.8200 (p90) cc_final: 0.7414 (p90) REVERT: I 177 MET cc_start: 0.7133 (mtt) cc_final: 0.6764 (mtt) REVERT: I 203 TYR cc_start: 0.8346 (m-80) cc_final: 0.7910 (m-10) REVERT: J 12 GLU cc_start: 0.8144 (mp0) cc_final: 0.7869 (mm-30) REVERT: J 19 ARG cc_start: 0.8521 (ptt180) cc_final: 0.8161 (ptp90) REVERT: J 22 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8639 (mmmt) REVERT: J 33 THR cc_start: 0.9154 (p) cc_final: 0.8682 (t) REVERT: J 49 TYR cc_start: 0.7774 (t80) cc_final: 0.7138 (t80) REVERT: J 96 GLN cc_start: 0.8597 (mm-40) cc_final: 0.7833 (mm110) REVERT: K 8 PHE cc_start: 0.8993 (p90) cc_final: 0.8675 (p90) REVERT: K 40 GLU cc_start: 0.7894 (mp0) cc_final: 0.7614 (mp0) REVERT: K 44 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7692 (ttm110) REVERT: K 63 ASN cc_start: 0.8760 (t0) cc_final: 0.8026 (t0) REVERT: K 79 ARG cc_start: 0.8324 (mtp180) cc_final: 0.7952 (mtp180) REVERT: K 90 MET cc_start: 0.8334 (mtm) cc_final: 0.7913 (mtm) REVERT: K 98 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7204 (mp0) REVERT: L 71 THR cc_start: 0.8062 (m) cc_final: 0.7822 (m) REVERT: L 75 LYS cc_start: 0.6768 (tmmt) cc_final: 0.6190 (tmmt) REVERT: L 102 TRP cc_start: 0.9065 (m-10) cc_final: 0.7736 (m-10) REVERT: M 41 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8521 (mt-10) REVERT: M 51 GLU cc_start: 0.6978 (mp0) cc_final: 0.6366 (mp0) REVERT: M 57 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8184 (pt0) REVERT: M 65 PHE cc_start: 0.7786 (t80) cc_final: 0.7183 (t80) REVERT: M 110 MET cc_start: 0.7442 (ptt) cc_final: 0.6772 (ptp) REVERT: N 45 MET cc_start: 0.9173 (pmm) cc_final: 0.8478 (pmm) REVERT: O 48 ARG cc_start: 0.8407 (mtt90) cc_final: 0.7270 (mmt90) REVERT: P 13 LYS cc_start: 0.9040 (tmtt) cc_final: 0.8820 (tmtt) REVERT: P 26 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.8140 (t80) REVERT: P 76 TYR cc_start: 0.8011 (m-80) cc_final: 0.7594 (m-80) REVERT: P 82 GLU cc_start: 0.8107 (mp0) cc_final: 0.7776 (mp0) REVERT: P 83 VAL cc_start: 0.8644 (t) cc_final: 0.8404 (p) REVERT: P 121 ARG cc_start: 0.8656 (ttt-90) cc_final: 0.8397 (mmm160) REVERT: Q 2 THR cc_start: 0.8098 (m) cc_final: 0.7608 (p) REVERT: Q 8 ARG cc_start: 0.8334 (ttm110) cc_final: 0.8030 (mtm-85) REVERT: Q 9 LYS cc_start: 0.9150 (tmmt) cc_final: 0.8908 (ttpp) REVERT: Q 42 LYS cc_start: 0.8009 (ptmt) cc_final: 0.7747 (mttt) REVERT: R 12 LYS cc_start: 0.7916 (OUTLIER) cc_final: 0.7477 (mtmt) REVERT: R 26 LYS cc_start: 0.9139 (tppt) cc_final: 0.8867 (tppt) REVERT: R 70 ARG cc_start: 0.7720 (ptp90) cc_final: 0.7408 (ptp-110) REVERT: R 109 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8749 (ttpt) REVERT: S 5 MET cc_start: 0.8611 (mmp) cc_final: 0.8409 (mmp) REVERT: S 27 LYS cc_start: 0.8724 (pttt) cc_final: 0.8398 (pttt) REVERT: S 61 ASN cc_start: 0.9086 (t0) cc_final: 0.8728 (t0) REVERT: S 62 ARG cc_start: 0.7249 (OUTLIER) cc_final: 0.5703 (mtp180) REVERT: S 64 ARG cc_start: 0.8407 (mtp85) cc_final: 0.8159 (ttm110) REVERT: T 79 GLN cc_start: 0.9217 (mm-40) cc_final: 0.8838 (tm-30) REVERT: U 6 LEU cc_start: 0.8152 (mt) cc_final: 0.7710 (mt) REVERT: U 17 TYR cc_start: 0.8809 (m-80) cc_final: 0.8552 (m-80) REVERT: U 26 ASN cc_start: 0.8201 (m110) cc_final: 0.7442 (m110) REVERT: U 35 ARG cc_start: 0.8592 (ptm-80) cc_final: 0.8298 (ttp80) REVERT: U 56 ARG cc_start: 0.9143 (mmm160) cc_final: 0.8171 (mmm160) REVERT: U 63 GLN cc_start: 0.7958 (tp40) cc_final: 0.7440 (tp40) REVERT: V 17 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8465 (tm-30) REVERT: V 38 LYS cc_start: 0.8805 (tttt) cc_final: 0.8431 (tppt) REVERT: V 61 ARG cc_start: 0.8473 (ptt90) cc_final: 0.8196 (ptt-90) REVERT: V 64 ARG cc_start: 0.8095 (ttp-110) cc_final: 0.7665 (ttp80) REVERT: V 68 LYS cc_start: 0.9223 (tttt) cc_final: 0.8835 (ttpt) REVERT: W 47 ARG cc_start: 0.8574 (mmt-90) cc_final: 0.7707 (mpp80) REVERT: W 49 LYS cc_start: 0.8078 (ttpp) cc_final: 0.7323 (ttmm) REVERT: W 50 TYR cc_start: 0.7806 (m-80) cc_final: 0.6674 (m-80) REVERT: W 53 GLN cc_start: 0.9065 (mt0) cc_final: 0.8668 (mt0) REVERT: W 69 TYR cc_start: 0.7932 (OUTLIER) cc_final: 0.7398 (m-10) REVERT: X 55 GLN cc_start: 0.8614 (mm110) cc_final: 0.8408 (tp-100) REVERT: X 60 PHE cc_start: 0.9095 (t80) cc_final: 0.8740 (t80) REVERT: Y 9 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8126 (mmt90) REVERT: Y 18 LYS cc_start: 0.9326 (ttmm) cc_final: 0.9103 (tttt) REVERT: Y 20 ASN cc_start: 0.9049 (m110) cc_final: 0.8633 (p0) REVERT: Y 23 ARG cc_start: 0.9089 (mmm-85) cc_final: 0.8779 (mmt90) REVERT: Y 28 ARG cc_start: 0.8487 (mtt180) cc_final: 0.7841 (mtm180) REVERT: Y 30 PHE cc_start: 0.8889 (m-80) cc_final: 0.8481 (m-80) REVERT: Y 35 TYR cc_start: 0.8724 (m-10) cc_final: 0.8439 (m-80) REVERT: Y 50 PHE cc_start: 0.9218 (t80) cc_final: 0.8526 (t80) REVERT: Y 53 MET cc_start: 0.7482 (ptm) cc_final: 0.7012 (ppp) REVERT: Y 54 GLN cc_start: 0.8888 (tt0) cc_final: 0.7786 (tt0) REVERT: Y 69 ASN cc_start: 0.8349 (t0) cc_final: 0.7799 (t0) REVERT: Y 78 LEU cc_start: 0.9658 (mt) cc_final: 0.9295 (mt) REVERT: Z 19 LYS cc_start: 0.8438 (mmtm) cc_final: 0.8144 (mmtm) REVERT: Z 23 GLU cc_start: 0.7518 (pp20) cc_final: 0.7152 (pp20) REVERT: Z 33 ARG cc_start: 0.8444 (ptt-90) cc_final: 0.8237 (ptt-90) REVERT: Z 34 ARG cc_start: 0.8127 (mmm-85) cc_final: 0.7679 (mmm-85) outliers start: 352 outliers final: 249 residues processed: 2122 average time/residue: 1.3384 time to fit residues: 4830.8825 Evaluate side-chains 2095 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1831 time to evaluate : 6.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 27 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 113 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 157 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 30 ARG Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR 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 p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 113 LEU Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 68 HIS Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 26 PHE Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 12 LYS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 47 LEU Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 48 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 950 optimal weight: 50.0000 chunk 722 optimal weight: 10.0000 chunk 499 optimal weight: 20.0000 chunk 106 optimal weight: 7.9990 chunk 458 optimal weight: 6.9990 chunk 645 optimal weight: 10.0000 chunk 965 optimal weight: 10.0000 chunk 1021 optimal weight: 10.0000 chunk 504 optimal weight: 7.9990 chunk 914 optimal weight: 8.9990 chunk 275 optimal weight: 10.0000 overall best weight: 8.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 225 ASN d 62 GLN ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 ASN j 40 HIS ** k 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN r 6 GLN r 66 HIS r 82 HIS r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS y 25 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 13 ASN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN H 68 HIS I 53 GLN I 70 GLN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN X 51 HIS Y 69 ASN ** a 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.4151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.128 163217 Z= 0.433 Angle : 0.780 14.002 244200 Z= 0.396 Chirality : 0.043 0.434 31236 Planarity : 0.006 0.085 13083 Dihedral : 23.398 179.789 81776 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 22.94 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.15 % Favored : 89.64 % Rotamer: Outliers : 8.27 % Allowed : 23.79 % Favored : 67.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 5919 helix: -0.73 (0.11), residues: 1888 sheet: -1.95 (0.15), residues: 999 loop : -2.40 (0.10), residues: 3032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP b 212 HIS 0.049 0.002 HIS t 70 PHE 0.036 0.003 PHE e 174 TYR 0.026 0.002 TYR e 142 ARG 0.011 0.001 ARG p 108 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2316 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 1910 time to evaluate : 6.321 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 24 HIS cc_start: 0.8555 (t70) cc_final: 0.8305 (t70) REVERT: b 90 ILE cc_start: 0.9134 (pt) cc_final: 0.8917 (pt) REVERT: b 114 GLN cc_start: 0.8713 (tm130) cc_final: 0.8501 (tm130) REVERT: b 196 ASN cc_start: 0.8531 (t0) cc_final: 0.7868 (t0) REVERT: b 202 ARG cc_start: 0.8034 (ttm170) cc_final: 0.7700 (ttm110) REVERT: c 36 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7755 (tm-30) REVERT: c 149 ASN cc_start: 0.8549 (t0) cc_final: 0.8342 (t0) REVERT: d 30 GLN cc_start: 0.8836 (OUTLIER) cc_final: 0.8548 (tt0) REVERT: d 111 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8659 (pt0) REVERT: d 136 GLN cc_start: 0.8446 (tp40) cc_final: 0.7794 (tp-100) REVERT: d 140 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.8033 (p0) REVERT: d 145 ASP cc_start: 0.8314 (t0) cc_final: 0.7579 (t0) REVERT: d 148 ILE cc_start: 0.8417 (mm) cc_final: 0.8187 (tp) REVERT: d 154 ASP cc_start: 0.6773 (p0) cc_final: 0.6473 (p0) REVERT: d 181 ILE cc_start: 0.9291 (OUTLIER) cc_final: 0.9044 (tp) REVERT: e 18 GLU cc_start: 0.9195 (tt0) cc_final: 0.8897 (tt0) REVERT: e 31 GLU cc_start: 0.7856 (tt0) cc_final: 0.7585 (tt0) REVERT: e 37 MET cc_start: 0.7408 (ttm) cc_final: 0.7076 (tpt) REVERT: e 55 ASP cc_start: 0.7733 (m-30) cc_final: 0.7287 (m-30) REVERT: e 89 THR cc_start: 0.8541 (m) cc_final: 0.8050 (p) REVERT: e 95 MET cc_start: 0.8353 (ptm) cc_final: 0.7971 (ptm) REVERT: e 99 PHE cc_start: 0.9344 (t80) cc_final: 0.8934 (t80) REVERT: e 100 GLU cc_start: 0.9238 (mm-30) cc_final: 0.9011 (mm-30) REVERT: e 124 ARG cc_start: 0.8366 (mmt180) cc_final: 0.7946 (tpp-160) REVERT: e 137 PHE cc_start: 0.8733 (m-10) cc_final: 0.8073 (m-10) REVERT: e 154 THR cc_start: 0.9243 (m) cc_final: 0.8673 (p) REVERT: e 163 GLU cc_start: 0.8433 (mm-30) cc_final: 0.8069 (mm-30) REVERT: e 172 PHE cc_start: 0.8824 (m-80) cc_final: 0.8533 (m-80) REVERT: f 57 TYR cc_start: 0.7871 (m-80) cc_final: 0.7604 (m-10) REVERT: f 150 TYR cc_start: 0.8955 (m-80) cc_final: 0.8603 (m-80) REVERT: f 176 LYS cc_start: 0.5674 (OUTLIER) cc_final: 0.5264 (pttt) REVERT: g 1 MET cc_start: 0.9394 (mmm) cc_final: 0.8890 (mmm) REVERT: g 42 LYS cc_start: 0.9130 (ptpp) cc_final: 0.8805 (ptpp) REVERT: h 1 MET cc_start: 0.3493 (mtt) cc_final: 0.3124 (mtt) REVERT: h 38 MET cc_start: -0.0673 (mmt) cc_final: -0.1356 (mmt) REVERT: i 16 MET cc_start: 0.7432 (tmm) cc_final: 0.7006 (tmm) REVERT: i 58 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7506 (mp) REVERT: i 116 MET cc_start: 0.3180 (tpt) cc_final: 0.2453 (tpt) REVERT: i 117 THR cc_start: -0.0172 (OUTLIER) cc_final: -0.1356 (t) REVERT: j 69 ARG cc_start: 0.8857 (ttm-80) cc_final: 0.8233 (ttm-80) REVERT: j 76 HIS cc_start: 0.9051 (OUTLIER) cc_final: 0.8512 (p-80) REVERT: j 92 MET cc_start: 0.8967 (mmm) cc_final: 0.8374 (mmm) REVERT: j 95 ARG cc_start: 0.7996 (ttp80) cc_final: 0.6564 (ttp80) REVERT: j 108 MET cc_start: 0.9201 (mtt) cc_final: 0.8751 (mtp) REVERT: j 116 ARG cc_start: 0.8617 (mtm-85) cc_final: 0.8208 (mtm-85) REVERT: j 118 MET cc_start: 0.8230 (OUTLIER) cc_final: 0.8016 (mmt) REVERT: j 120 ARG cc_start: 0.8563 (mtt-85) cc_final: 0.8243 (mtt-85) REVERT: k 23 LYS cc_start: 0.8307 (tppt) cc_final: 0.7641 (tptp) REVERT: k 49 ARG cc_start: 0.8299 (mmp80) cc_final: 0.8066 (mmp80) REVERT: k 51 LYS cc_start: 0.9005 (mtmm) cc_final: 0.8786 (mtmm) REVERT: k 73 ASP cc_start: 0.9318 (p0) cc_final: 0.9000 (p0) REVERT: l 14 LYS cc_start: 0.8517 (tppt) cc_final: 0.8166 (tppt) REVERT: l 19 LEU cc_start: 0.8978 (mp) cc_final: 0.8746 (mp) REVERT: l 42 SER cc_start: 0.8734 (m) cc_final: 0.8447 (m) REVERT: l 78 ARG cc_start: 0.8642 (mtp180) cc_final: 0.8399 (mtp85) REVERT: m 97 GLN cc_start: 0.8267 (mt0) cc_final: 0.7761 (mt0) REVERT: m 100 LYS cc_start: 0.8793 (tttp) cc_final: 0.8330 (tppt) REVERT: m 104 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7401 (mt-10) REVERT: m 105 MET cc_start: 0.8018 (ttm) cc_final: 0.7685 (ttm) REVERT: m 111 GLU cc_start: 0.8538 (tp30) cc_final: 0.7039 (mm-30) REVERT: m 112 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.7893 (tt) REVERT: m 115 GLU cc_start: 0.8141 (mp0) cc_final: 0.6969 (mp0) REVERT: m 127 LYS cc_start: 0.8278 (ttpp) cc_final: 0.7972 (tppt) REVERT: n 30 ARG cc_start: 0.9036 (OUTLIER) cc_final: 0.8757 (ttm-80) REVERT: n 46 ARG cc_start: 0.8643 (mtp85) cc_final: 0.8364 (ttm-80) REVERT: n 99 LYS cc_start: 0.9413 (mppt) cc_final: 0.9175 (mttt) REVERT: n 116 VAL cc_start: 0.8909 (t) cc_final: 0.8665 (m) REVERT: o 4 LYS cc_start: 0.9232 (mmmt) cc_final: 0.8961 (mmmt) REVERT: p 6 GLN cc_start: 0.8198 (pt0) cc_final: 0.7804 (pt0) REVERT: p 13 LYS cc_start: 0.8733 (ptpt) cc_final: 0.7541 (ttmt) REVERT: p 28 LYS cc_start: 0.9253 (mmtp) cc_final: 0.8927 (mmtp) REVERT: p 36 LYS cc_start: 0.8441 (mppt) cc_final: 0.8127 (mmtm) REVERT: p 43 GLU cc_start: 0.8456 (tp30) cc_final: 0.8034 (tp30) REVERT: p 111 GLU cc_start: 0.8046 (tm-30) cc_final: 0.7763 (tm-30) REVERT: q 24 TYR cc_start: 0.8287 (t80) cc_final: 0.8055 (t80) REVERT: q 44 TYR cc_start: 0.8842 (m-10) cc_final: 0.8500 (m-10) REVERT: q 80 ASN cc_start: 0.9105 (t0) cc_final: 0.8871 (t0) REVERT: q 105 PHE cc_start: 0.8598 (t80) cc_final: 0.7949 (t80) REVERT: r 22 LEU cc_start: 0.9082 (pp) cc_final: 0.8728 (pp) REVERT: r 66 HIS cc_start: 0.8418 (OUTLIER) cc_final: 0.7711 (m-70) REVERT: r 76 LYS cc_start: 0.8781 (mttt) cc_final: 0.8533 (mttm) REVERT: s 49 LYS cc_start: 0.8752 (ttmm) cc_final: 0.8398 (tppt) REVERT: s 59 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7063 (mp0) REVERT: s 100 THR cc_start: 0.8580 (OUTLIER) cc_final: 0.8325 (t) REVERT: s 103 ILE cc_start: 0.9190 (mm) cc_final: 0.8985 (tp) REVERT: t 11 LEU cc_start: 0.9159 (mm) cc_final: 0.8844 (mm) REVERT: t 12 ARG cc_start: 0.7878 (mmp80) cc_final: 0.7512 (mmp80) REVERT: t 15 HIS cc_start: 0.8941 (t-90) cc_final: 0.8693 (t-90) REVERT: t 93 LEU cc_start: 0.8467 (mt) cc_final: 0.8218 (tt) REVERT: u 5 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7515 (mpt-90) REVERT: v 79 ARG cc_start: 0.9055 (mtt90) cc_final: 0.8626 (mtp85) REVERT: v 80 HIS cc_start: 0.8803 (t-90) cc_final: 0.8172 (t-90) REVERT: w 25 GLU cc_start: 0.7368 (mt-10) cc_final: 0.6882 (mt-10) REVERT: w 37 ARG cc_start: 0.8382 (tpp-160) cc_final: 0.8055 (tpp-160) REVERT: x 16 ASN cc_start: 0.8725 (t0) cc_final: 0.8222 (m-40) REVERT: x 53 LYS cc_start: 0.8591 (ttpp) cc_final: 0.8230 (tptp) REVERT: x 55 MET cc_start: 0.8453 (mmm) cc_final: 0.8197 (mmm) REVERT: x 61 LYS cc_start: 0.8990 (mtmm) cc_final: 0.8632 (mtmm) REVERT: x 75 GLU cc_start: 0.7973 (mp0) cc_final: 0.7684 (pm20) REVERT: y 12 GLU cc_start: 0.7647 (tp30) cc_final: 0.7420 (tp30) REVERT: y 13 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8201 (mm-30) REVERT: y 25 GLN cc_start: 0.8570 (tp-100) cc_final: 0.8290 (tm-30) REVERT: y 30 MET cc_start: 0.7924 (ptm) cc_final: 0.7591 (ppp) REVERT: y 38 GLN cc_start: 0.8892 (tp40) cc_final: 0.8470 (tp-100) REVERT: y 45 GLN cc_start: 0.8608 (pt0) cc_final: 0.8080 (mp10) REVERT: z 20 LYS cc_start: 0.8696 (mtmm) cc_final: 0.8496 (mtmm) REVERT: z 46 MET cc_start: 0.8715 (mtt) cc_final: 0.8350 (mtp) REVERT: B 18 HIS cc_start: 0.7771 (m-70) cc_final: 0.7261 (m-70) REVERT: B 36 LYS cc_start: 0.9300 (mmtp) cc_final: 0.8931 (mmmt) REVERT: C 36 LYS cc_start: 0.8488 (ttmt) cc_final: 0.8187 (ttmm) REVERT: C 49 LYS cc_start: 0.8610 (mttt) cc_final: 0.8324 (mttp) REVERT: E 14 LYS cc_start: 0.7859 (mtpt) cc_final: 0.7592 (mtpt) REVERT: F 1 MET cc_start: 0.7473 (mtm) cc_final: 0.6492 (mtm) REVERT: F 35 GLN cc_start: 0.8310 (pm20) cc_final: 0.7969 (pm20) REVERT: G 21 TYR cc_start: 0.8604 (m-80) cc_final: 0.8365 (m-80) REVERT: G 25 LYS cc_start: 0.8727 (mtmt) cc_final: 0.8090 (tptm) REVERT: G 90 PHE cc_start: 0.8693 (p90) cc_final: 0.8218 (p90) REVERT: G 108 GLN cc_start: 0.9486 (mt0) cc_final: 0.8862 (mp10) REVERT: G 111 LYS cc_start: 0.9064 (mtmm) cc_final: 0.8785 (mttm) REVERT: G 164 ASP cc_start: 0.6736 (t0) cc_final: 0.6195 (t0) REVERT: G 167 HIS cc_start: 0.8449 (t70) cc_final: 0.7786 (t-170) REVERT: G 168 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8075 (mp0) REVERT: H 40 GLN cc_start: 0.9294 (tt0) cc_final: 0.8885 (pt0) REVERT: H 57 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8514 (mm-30) REVERT: H 109 GLU cc_start: 0.8588 (mm-30) cc_final: 0.8329 (mm-30) REVERT: H 169 GLU cc_start: 0.8577 (tm-30) cc_final: 0.7994 (tm-30) REVERT: I 34 GLU cc_start: 0.6700 (OUTLIER) cc_final: 0.5608 (mp0) REVERT: I 58 GLN cc_start: 0.7641 (mm110) cc_final: 0.7142 (mm-40) REVERT: I 71 PHE cc_start: 0.9140 (t80) cc_final: 0.8642 (t80) REVERT: I 74 TYR cc_start: 0.8946 (m-80) cc_final: 0.8273 (m-80) REVERT: I 80 ARG cc_start: 0.8722 (ttp80) cc_final: 0.8208 (ttp80) REVERT: I 120 LYS cc_start: 0.6928 (mttt) cc_final: 0.6360 (pttm) REVERT: I 140 ASP cc_start: 0.7715 (m-30) cc_final: 0.7109 (m-30) REVERT: I 169 TRP cc_start: 0.8250 (p90) cc_final: 0.7315 (p90) REVERT: I 177 MET cc_start: 0.7450 (mtt) cc_final: 0.7236 (mtt) REVERT: I 203 TYR cc_start: 0.8240 (m-10) cc_final: 0.7570 (m-10) REVERT: J 19 ARG cc_start: 0.8528 (ptt180) cc_final: 0.8073 (ptp90) REVERT: J 64 GLU cc_start: 0.9061 (pm20) cc_final: 0.8763 (pm20) REVERT: J 77 ASN cc_start: 0.8829 (t0) cc_final: 0.8603 (t0) REVERT: J 127 TYR cc_start: 0.9002 (OUTLIER) cc_final: 0.8468 (m-10) REVERT: J 144 GLU cc_start: 0.8438 (tt0) cc_final: 0.7974 (mt-10) REVERT: K 2 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.6998 (mtt180) REVERT: K 40 GLU cc_start: 0.7971 (mp0) cc_final: 0.7740 (mp0) REVERT: K 44 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.8075 (ttm110) REVERT: K 90 MET cc_start: 0.8229 (mtm) cc_final: 0.7627 (mtt) REVERT: K 98 GLU cc_start: 0.7924 (mm-30) cc_final: 0.6586 (mp0) REVERT: L 51 GLN cc_start: 0.9606 (mm-40) cc_final: 0.9351 (mm-40) REVERT: L 75 LYS cc_start: 0.6943 (tmmt) cc_final: 0.6301 (tmmt) REVERT: L 102 TRP cc_start: 0.9040 (m-10) cc_final: 0.7744 (m-10) REVERT: L 142 ARG cc_start: 0.9320 (mpt-90) cc_final: 0.8403 (mtt90) REVERT: M 41 GLU cc_start: 0.8779 (mt-10) cc_final: 0.8533 (mt-10) REVERT: M 51 GLU cc_start: 0.6983 (mp0) cc_final: 0.6550 (mp0) REVERT: M 57 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8304 (mm-30) REVERT: M 110 MET cc_start: 0.7476 (ptt) cc_final: 0.6768 (ptp) REVERT: N 35 GLU cc_start: 0.7971 (tp30) cc_final: 0.7718 (tp30) REVERT: N 49 GLN cc_start: 0.7974 (mt0) cc_final: 0.7691 (mt0) REVERT: N 56 MET cc_start: 0.9018 (ppp) cc_final: 0.8736 (ppp) REVERT: O 16 ARG cc_start: 0.8745 (ptm-80) cc_final: 0.8450 (ptm-80) REVERT: P 14 GLN cc_start: 0.9011 (mp10) cc_final: 0.8783 (mp10) REVERT: P 26 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.8375 (t80) REVERT: P 121 ARG cc_start: 0.8408 (ttt-90) cc_final: 0.8207 (ttt90) REVERT: Q 2 THR cc_start: 0.8362 (m) cc_final: 0.7609 (p) REVERT: Q 5 GLN cc_start: 0.8727 (mt0) cc_final: 0.8468 (mt0) REVERT: Q 8 ARG cc_start: 0.8393 (ttm110) cc_final: 0.8131 (mtm-85) REVERT: Q 9 LYS cc_start: 0.9164 (tmmt) cc_final: 0.8954 (ttpp) REVERT: Q 42 LYS cc_start: 0.8094 (ptmt) cc_final: 0.7797 (mttt) REVERT: R 12 LYS cc_start: 0.7913 (mtpt) cc_final: 0.7705 (mtpt) REVERT: R 26 LYS cc_start: 0.9265 (tppt) cc_final: 0.8946 (tppt) REVERT: R 70 ARG cc_start: 0.7788 (ptp90) cc_final: 0.7517 (ptp-110) REVERT: R 80 MET cc_start: 0.7827 (tmm) cc_final: 0.7580 (tmm) REVERT: R 102 LYS cc_start: 0.9068 (ttpt) cc_final: 0.8741 (ttpp) REVERT: S 2 LYS cc_start: 0.8111 (mtpp) cc_final: 0.7687 (mtmt) REVERT: S 5 MET cc_start: 0.8698 (mmp) cc_final: 0.8421 (mmp) REVERT: S 27 LYS cc_start: 0.8782 (pttt) cc_final: 0.8438 (pttt) REVERT: S 46 LYS cc_start: 0.9481 (tppt) cc_final: 0.9157 (tppt) REVERT: S 61 ASN cc_start: 0.9109 (t0) cc_final: 0.8723 (t0) REVERT: S 62 ARG cc_start: 0.7242 (OUTLIER) cc_final: 0.5654 (mtp180) REVERT: S 70 HIS cc_start: 0.8497 (m90) cc_final: 0.8224 (m170) REVERT: T 79 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8830 (tm-30) REVERT: T 82 GLU cc_start: 0.8673 (tp30) cc_final: 0.8266 (tp30) REVERT: U 6 LEU cc_start: 0.7970 (mt) cc_final: 0.7479 (mt) REVERT: U 16 PHE cc_start: 0.8545 (t80) cc_final: 0.8207 (t80) REVERT: U 17 TYR cc_start: 0.8932 (m-80) cc_final: 0.8685 (m-80) REVERT: U 26 ASN cc_start: 0.8394 (m110) cc_final: 0.7514 (m110) REVERT: U 32 PHE cc_start: 0.9098 (p90) cc_final: 0.8802 (p90) REVERT: U 35 ARG cc_start: 0.8634 (ptm-80) cc_final: 0.8091 (ttt-90) REVERT: U 51 ARG cc_start: 0.7291 (mtm-85) cc_final: 0.7010 (mtm-85) REVERT: U 56 ARG cc_start: 0.9030 (mmm160) cc_final: 0.8166 (mmm160) REVERT: U 63 GLN cc_start: 0.7983 (tp40) cc_final: 0.7408 (tp40) REVERT: V 16 MET cc_start: 0.7738 (ttp) cc_final: 0.7149 (ttp) REVERT: V 17 GLU cc_start: 0.8792 (tm-30) cc_final: 0.8303 (tm-30) REVERT: V 64 ARG cc_start: 0.8298 (ttp-110) cc_final: 0.7817 (ttt-90) REVERT: V 68 LYS cc_start: 0.9266 (tttt) cc_final: 0.8800 (mtpt) REVERT: W 47 ARG cc_start: 0.8572 (mmt-90) cc_final: 0.8172 (mpt180) REVERT: W 49 LYS cc_start: 0.8278 (ttpp) cc_final: 0.7497 (ttmm) REVERT: W 53 GLN cc_start: 0.9014 (mt0) cc_final: 0.8632 (mt0) REVERT: W 69 TYR cc_start: 0.8009 (OUTLIER) cc_final: 0.6833 (m-10) REVERT: X 31 ARG cc_start: 0.7981 (mtm110) cc_final: 0.7774 (mtp-110) REVERT: Y 23 ARG cc_start: 0.9027 (mmm-85) cc_final: 0.8749 (mmt90) REVERT: Y 28 ARG cc_start: 0.8544 (mtt180) cc_final: 0.8000 (mtm180) REVERT: Y 30 PHE cc_start: 0.8816 (m-80) cc_final: 0.8570 (m-80) REVERT: Y 53 MET cc_start: 0.7244 (ptm) cc_final: 0.6910 (ppp) REVERT: Y 54 GLN cc_start: 0.8761 (tt0) cc_final: 0.7651 (tt0) REVERT: Y 58 ASP cc_start: 0.8281 (m-30) cc_final: 0.7814 (m-30) REVERT: Y 69 ASN cc_start: 0.8518 (t160) cc_final: 0.8272 (t0) REVERT: Y 78 LEU cc_start: 0.9634 (mt) cc_final: 0.9354 (mt) REVERT: Z 33 ARG cc_start: 0.8461 (ptt-90) cc_final: 0.8218 (ptt-90) REVERT: Z 45 LYS cc_start: 0.8956 (tppt) cc_final: 0.8414 (tppt) outliers start: 406 outliers final: 305 residues processed: 2081 average time/residue: 1.3555 time to fit residues: 4819.9930 Evaluate side-chains 2144 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1817 time to evaluate : 6.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 62 GLN Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 157 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 30 ARG Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 77 SER Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 68 HIS Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 127 TYR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 26 PHE Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 6 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 48 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 850 optimal weight: 20.0000 chunk 579 optimal weight: 40.0000 chunk 14 optimal weight: 0.9980 chunk 760 optimal weight: 20.0000 chunk 421 optimal weight: 0.8980 chunk 871 optimal weight: 10.0000 chunk 706 optimal weight: 20.0000 chunk 1 optimal weight: 0.7980 chunk 521 optimal weight: 1.9990 chunk 917 optimal weight: 10.0000 chunk 257 optimal weight: 7.9990 overall best weight: 2.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 GLN e 26 GLN g 2 GLN g 20 ASN k 82 ASN n 31 HIS ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS u 52 ASN w 42 HIS ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 39 GLN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 88 HIS M 20 ASN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 28 ASN Q 28 GLN R 7 ASN ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 58 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.4138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 163217 Z= 0.181 Angle : 0.604 13.002 244200 Z= 0.309 Chirality : 0.035 0.314 31236 Planarity : 0.005 0.064 13083 Dihedral : 23.335 177.592 81776 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 16.41 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.86 % Favored : 91.94 % Rotamer: Outliers : 6.36 % Allowed : 26.73 % Favored : 66.92 % 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: -2.19 (0.10), residues: 5919 helix: -0.31 (0.12), residues: 1885 sheet: -1.75 (0.16), residues: 972 loop : -2.12 (0.11), residues: 3062 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP H 200 HIS 0.022 0.001 HIS r 66 PHE 0.030 0.002 PHE b 29 TYR 0.030 0.002 TYR e 142 ARG 0.026 0.001 ARG a 53 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2257 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 1945 time to evaluate : 6.284 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 24 HIS cc_start: 0.8463 (t70) cc_final: 0.8204 (t70) REVERT: b 83 ASP cc_start: 0.8843 (t0) cc_final: 0.8567 (t0) REVERT: b 160 TYR cc_start: 0.8775 (p90) cc_final: 0.8549 (p90) REVERT: b 196 ASN cc_start: 0.8327 (t0) cc_final: 0.7722 (t0) REVERT: b 202 ARG cc_start: 0.8003 (ttm170) cc_final: 0.7689 (ttm110) REVERT: c 16 THR cc_start: 0.8512 (OUTLIER) cc_final: 0.8141 (t) REVERT: c 36 GLN cc_start: 0.8437 (OUTLIER) cc_final: 0.7813 (tm-30) REVERT: d 30 GLN cc_start: 0.8781 (tp40) cc_final: 0.8392 (tt0) REVERT: d 111 GLU cc_start: 0.8937 (OUTLIER) cc_final: 0.8424 (pt0) REVERT: d 136 GLN cc_start: 0.8531 (tp40) cc_final: 0.7987 (tp-100) REVERT: d 145 ASP cc_start: 0.8030 (t0) cc_final: 0.7139 (t0) REVERT: d 181 ILE cc_start: 0.9345 (OUTLIER) cc_final: 0.9078 (tp) REVERT: d 184 ASP cc_start: 0.8881 (m-30) cc_final: 0.8541 (m-30) REVERT: e 6 TYR cc_start: 0.8136 (t80) cc_final: 0.7932 (t80) REVERT: e 18 GLU cc_start: 0.9177 (tt0) cc_final: 0.8848 (tt0) REVERT: e 31 GLU cc_start: 0.7694 (tt0) cc_final: 0.7319 (tt0) REVERT: e 32 LYS cc_start: 0.7899 (pttt) cc_final: 0.7504 (pttm) REVERT: e 37 MET cc_start: 0.7306 (ttm) cc_final: 0.7080 (tpt) REVERT: e 55 ASP cc_start: 0.7702 (m-30) cc_final: 0.7270 (m-30) REVERT: e 89 THR cc_start: 0.8559 (m) cc_final: 0.8039 (p) REVERT: e 95 MET cc_start: 0.8340 (ptm) cc_final: 0.8097 (ptm) REVERT: e 99 PHE cc_start: 0.9194 (t80) cc_final: 0.8723 (t80) REVERT: e 100 GLU cc_start: 0.9215 (mm-30) cc_final: 0.8981 (mm-30) REVERT: e 124 ARG cc_start: 0.8316 (mmt180) cc_final: 0.7877 (mmm-85) REVERT: e 154 THR cc_start: 0.9266 (m) cc_final: 0.8699 (p) REVERT: e 163 GLU cc_start: 0.8529 (mm-30) cc_final: 0.8211 (mm-30) REVERT: e 172 PHE cc_start: 0.8751 (m-80) cc_final: 0.8238 (m-80) REVERT: f 5 LYS cc_start: 0.8834 (mtmt) cc_final: 0.8534 (mtmm) REVERT: f 87 GLN cc_start: 0.8301 (mt0) cc_final: 0.7444 (mp10) REVERT: f 120 ILE cc_start: 0.8958 (mp) cc_final: 0.8541 (tt) REVERT: f 126 THR cc_start: 0.8728 (OUTLIER) cc_final: 0.8524 (m) REVERT: f 150 TYR cc_start: 0.8836 (m-80) cc_final: 0.8379 (m-80) REVERT: f 176 LYS cc_start: 0.6433 (OUTLIER) cc_final: 0.6092 (pttt) REVERT: g 1 MET cc_start: 0.9257 (mmm) cc_final: 0.8767 (mmm) REVERT: g 8 LYS cc_start: 0.9383 (mttp) cc_final: 0.8881 (tppt) REVERT: g 25 TYR cc_start: 0.8760 (t80) cc_final: 0.8548 (t80) REVERT: g 42 LYS cc_start: 0.9079 (ptpp) cc_final: 0.8840 (ptpp) REVERT: g 46 PHE cc_start: 0.9240 (m-80) cc_final: 0.8780 (m-80) REVERT: g 72 ILE cc_start: 0.7578 (OUTLIER) cc_final: 0.7314 (mm) REVERT: h 38 MET cc_start: -0.0143 (OUTLIER) cc_final: -0.1046 (mmt) REVERT: h 129 LEU cc_start: 0.2279 (mt) cc_final: 0.1574 (pp) REVERT: i 16 MET cc_start: 0.7311 (tmm) cc_final: 0.6915 (tmm) REVERT: i 58 ILE cc_start: 0.7733 (OUTLIER) cc_final: 0.7391 (mp) REVERT: i 116 MET cc_start: 0.1173 (tpt) cc_final: 0.0166 (tpt) REVERT: i 117 THR cc_start: -0.0549 (OUTLIER) cc_final: -0.1527 (t) REVERT: j 108 MET cc_start: 0.8950 (mtt) cc_final: 0.8535 (mtp) REVERT: j 121 LYS cc_start: 0.9274 (OUTLIER) cc_final: 0.9009 (mttt) REVERT: k 73 ASP cc_start: 0.9293 (p0) cc_final: 0.8999 (p0) REVERT: k 93 GLN cc_start: 0.8184 (mp10) cc_final: 0.7886 (mp10) REVERT: l 61 LEU cc_start: 0.9332 (mt) cc_final: 0.8976 (mp) REVERT: l 78 ARG cc_start: 0.8559 (mtp180) cc_final: 0.7735 (ptp-170) REVERT: m 44 ARG cc_start: 0.8857 (mtp85) cc_final: 0.8587 (mtp85) REVERT: m 64 TRP cc_start: 0.8770 (m-90) cc_final: 0.8553 (m-90) REVERT: m 97 GLN cc_start: 0.8285 (mt0) cc_final: 0.7798 (mt0) REVERT: m 104 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7297 (mt-10) REVERT: m 105 MET cc_start: 0.7884 (ttm) cc_final: 0.7574 (ttm) REVERT: m 111 GLU cc_start: 0.8482 (tp30) cc_final: 0.7266 (mm-30) REVERT: m 112 LEU cc_start: 0.8205 (OUTLIER) cc_final: 0.7756 (tt) REVERT: m 115 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7053 (mp0) REVERT: n 8 ARG cc_start: 0.8404 (mtt90) cc_final: 0.8163 (mtt-85) REVERT: n 20 MET cc_start: 0.8958 (ppp) cc_final: 0.8457 (ppp) REVERT: n 30 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.8573 (ttm-80) REVERT: n 46 ARG cc_start: 0.8543 (mtp85) cc_final: 0.8249 (ttm-80) REVERT: n 99 LYS cc_start: 0.9428 (mppt) cc_final: 0.9118 (mttt) REVERT: n 107 ASN cc_start: 0.9210 (t0) cc_final: 0.8992 (t0) REVERT: n 116 VAL cc_start: 0.8986 (t) cc_final: 0.8149 (m) REVERT: o 7 ARG cc_start: 0.8835 (ttp80) cc_final: 0.8428 (ttp80) REVERT: o 17 LYS cc_start: 0.9490 (tppp) cc_final: 0.9144 (tppp) REVERT: o 84 GLU cc_start: 0.8744 (pm20) cc_final: 0.8437 (pm20) REVERT: o 85 LYS cc_start: 0.8823 (mmmt) cc_final: 0.8559 (mmmt) REVERT: p 6 GLN cc_start: 0.8210 (pt0) cc_final: 0.7694 (tm-30) REVERT: p 10 GLU cc_start: 0.8036 (mp0) cc_final: 0.7817 (pm20) REVERT: p 13 LYS cc_start: 0.8630 (ptpt) cc_final: 0.7532 (ttmt) REVERT: q 44 TYR cc_start: 0.8779 (m-10) cc_final: 0.8518 (m-10) REVERT: q 105 PHE cc_start: 0.8421 (t80) cc_final: 0.7738 (t80) REVERT: r 22 LEU cc_start: 0.9150 (pp) cc_final: 0.8856 (pp) REVERT: r 66 HIS cc_start: 0.7553 (OUTLIER) cc_final: 0.6677 (m-70) REVERT: r 76 LYS cc_start: 0.8742 (mttt) cc_final: 0.8394 (mttm) REVERT: s 8 ARG cc_start: 0.8504 (mtm-85) cc_final: 0.8109 (mtm110) REVERT: s 25 ARG cc_start: 0.8928 (mtt90) cc_final: 0.8642 (mtt180) REVERT: s 49 LYS cc_start: 0.8694 (ttmm) cc_final: 0.8279 (tptt) REVERT: s 59 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7186 (mp0) REVERT: s 67 ASP cc_start: 0.9096 (OUTLIER) cc_final: 0.8719 (p0) REVERT: s 99 ARG cc_start: 0.8405 (mtt90) cc_final: 0.8141 (mtt90) REVERT: t 11 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8824 (mm) REVERT: t 15 HIS cc_start: 0.8804 (t-90) cc_final: 0.8474 (t-90) REVERT: t 93 LEU cc_start: 0.8329 (mt) cc_final: 0.7940 (tt) REVERT: v 48 MET cc_start: 0.7802 (ptt) cc_final: 0.7520 (ppp) REVERT: v 53 LYS cc_start: 0.8715 (mttp) cc_final: 0.8410 (mtmm) REVERT: v 79 ARG cc_start: 0.8888 (mtt90) cc_final: 0.8516 (mtp85) REVERT: v 80 HIS cc_start: 0.8801 (t-90) cc_final: 0.8343 (t-90) REVERT: w 20 LYS cc_start: 0.9126 (mttp) cc_final: 0.8756 (mtpp) REVERT: w 25 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6676 (mt-10) REVERT: w 39 THR cc_start: 0.8699 (OUTLIER) cc_final: 0.8440 (p) REVERT: x 16 ASN cc_start: 0.8743 (t0) cc_final: 0.8274 (m-40) REVERT: x 36 ARG cc_start: 0.8019 (ttm170) cc_final: 0.7795 (ttt180) REVERT: x 53 LYS cc_start: 0.8405 (ttpp) cc_final: 0.7982 (tptp) REVERT: x 55 MET cc_start: 0.8361 (mmm) cc_final: 0.7961 (mmm) REVERT: x 75 GLU cc_start: 0.7983 (mp0) cc_final: 0.7717 (mp0) REVERT: y 12 GLU cc_start: 0.7610 (tp30) cc_final: 0.7369 (tp30) REVERT: y 25 GLN cc_start: 0.8365 (tp-100) cc_final: 0.8146 (tm-30) REVERT: y 30 MET cc_start: 0.7918 (ptm) cc_final: 0.7560 (ppp) REVERT: y 38 GLN cc_start: 0.8799 (tp40) cc_final: 0.8288 (tp-100) REVERT: z 46 MET cc_start: 0.8604 (mtt) cc_final: 0.8182 (mtp) REVERT: B 18 HIS cc_start: 0.7638 (m-70) cc_final: 0.7192 (m-70) REVERT: B 36 LYS cc_start: 0.9265 (mmtp) cc_final: 0.8887 (mmmt) REVERT: B 52 LYS cc_start: 0.8900 (tptm) cc_final: 0.8547 (tptm) REVERT: C 36 LYS cc_start: 0.8486 (ttmt) cc_final: 0.8203 (ttmm) REVERT: C 49 LYS cc_start: 0.8411 (mttt) cc_final: 0.8143 (mttp) REVERT: E 14 LYS cc_start: 0.7587 (mtpt) cc_final: 0.7177 (mtpt) REVERT: F 1 MET cc_start: 0.7703 (mtm) cc_final: 0.6800 (mtm) REVERT: G 18 GLN cc_start: 0.9037 (mt0) cc_final: 0.8503 (mt0) REVERT: G 25 LYS cc_start: 0.8700 (mtmt) cc_final: 0.8105 (tptm) REVERT: G 31 PHE cc_start: 0.8948 (t80) cc_final: 0.8418 (m-80) REVERT: G 90 PHE cc_start: 0.8521 (p90) cc_final: 0.7988 (p90) REVERT: G 124 THR cc_start: 0.8604 (p) cc_final: 0.8378 (p) REVERT: G 139 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8474 (mm-30) REVERT: G 164 ASP cc_start: 0.6644 (t0) cc_final: 0.6049 (t0) REVERT: G 167 HIS cc_start: 0.8560 (t70) cc_final: 0.7992 (t-170) REVERT: G 168 GLU cc_start: 0.8338 (mm-30) cc_final: 0.8055 (mp0) REVERT: H 40 GLN cc_start: 0.9260 (tt0) cc_final: 0.8898 (pt0) REVERT: H 57 GLU cc_start: 0.8924 (mm-30) cc_final: 0.8564 (mm-30) REVERT: H 124 GLU cc_start: 0.8786 (pt0) cc_final: 0.8404 (pp20) REVERT: H 169 GLU cc_start: 0.8572 (tm-30) cc_final: 0.8002 (tm-30) REVERT: I 34 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.6155 (mp0) REVERT: I 69 ARG cc_start: 0.9174 (mmm160) cc_final: 0.8906 (mmm160) REVERT: I 120 LYS cc_start: 0.6815 (mttt) cc_final: 0.6237 (pttm) REVERT: I 177 MET cc_start: 0.7515 (mtt) cc_final: 0.7090 (mtt) REVERT: J 12 GLU cc_start: 0.8189 (mp0) cc_final: 0.7726 (mm-30) REVERT: J 19 ARG cc_start: 0.8337 (ptt180) cc_final: 0.7872 (ptp90) REVERT: J 49 TYR cc_start: 0.7415 (t80) cc_final: 0.7163 (t80) REVERT: J 64 GLU cc_start: 0.9151 (pm20) cc_final: 0.8886 (pm20) REVERT: J 77 ASN cc_start: 0.8729 (t0) cc_final: 0.8454 (t0) REVERT: J 97 PRO cc_start: 0.9158 (Cg_endo) cc_final: 0.8909 (Cg_exo) REVERT: J 121 ASN cc_start: 0.8915 (m-40) cc_final: 0.8646 (m-40) REVERT: K 1 MET cc_start: 0.7206 (tpt) cc_final: 0.6735 (tpt) REVERT: K 2 ARG cc_start: 0.7319 (OUTLIER) cc_final: 0.6709 (mtt180) REVERT: K 44 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8101 (ttm110) REVERT: K 63 ASN cc_start: 0.7790 (t0) cc_final: 0.7301 (t0) REVERT: K 90 MET cc_start: 0.8276 (mtm) cc_final: 0.7820 (mtm) REVERT: K 98 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7236 (mp0) REVERT: L 75 LYS cc_start: 0.6811 (tmmt) cc_final: 0.6166 (tmmt) REVERT: L 91 ARG cc_start: 0.8927 (mmm160) cc_final: 0.8361 (ptp-170) REVERT: L 92 PRO cc_start: 0.9405 (Cg_exo) cc_final: 0.9199 (Cg_endo) REVERT: L 102 TRP cc_start: 0.8997 (m-10) cc_final: 0.7968 (m-10) REVERT: M 41 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8439 (mt-10) REVERT: M 51 GLU cc_start: 0.6921 (mp0) cc_final: 0.6550 (mp0) REVERT: M 57 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8305 (mm-30) REVERT: M 65 PHE cc_start: 0.7860 (t80) cc_final: 0.7599 (t80) REVERT: M 66 GLN cc_start: 0.7990 (mm-40) cc_final: 0.7773 (mm-40) REVERT: M 110 MET cc_start: 0.7239 (ptt) cc_final: 0.6682 (ptt) REVERT: N 35 GLU cc_start: 0.8298 (tp30) cc_final: 0.7915 (mm-30) REVERT: N 49 GLN cc_start: 0.7926 (mt0) cc_final: 0.7716 (mt0) REVERT: O 37 ARG cc_start: 0.7998 (tpt-90) cc_final: 0.7608 (tpt90) REVERT: O 48 ARG cc_start: 0.8205 (mtt90) cc_final: 0.7096 (mmt90) REVERT: O 73 LEU cc_start: 0.8452 (tp) cc_final: 0.8186 (tp) REVERT: P 13 LYS cc_start: 0.9137 (tmtt) cc_final: 0.8856 (tmtt) REVERT: P 34 THR cc_start: 0.8559 (OUTLIER) cc_final: 0.8331 (t) REVERT: P 83 VAL cc_start: 0.8884 (t) cc_final: 0.8644 (p) REVERT: P 121 ARG cc_start: 0.8481 (ttt-90) cc_final: 0.8135 (ttt90) REVERT: Q 2 THR cc_start: 0.8233 (m) cc_final: 0.7720 (p) REVERT: Q 8 ARG cc_start: 0.8170 (ttm110) cc_final: 0.7968 (mtm-85) REVERT: Q 42 LYS cc_start: 0.7975 (ptmt) cc_final: 0.7569 (mttp) REVERT: Q 61 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7459 (pp20) REVERT: Q 88 ASP cc_start: 0.8660 (m-30) cc_final: 0.8420 (m-30) REVERT: R 58 GLU cc_start: 0.8794 (tt0) cc_final: 0.8477 (tt0) REVERT: R 70 ARG cc_start: 0.7757 (ptp90) cc_final: 0.7429 (ptp-110) REVERT: R 80 MET cc_start: 0.7990 (tmm) cc_final: 0.7191 (tmm) REVERT: S 5 MET cc_start: 0.8689 (mmp) cc_final: 0.8413 (mmp) REVERT: S 46 LYS cc_start: 0.9474 (tppt) cc_final: 0.9132 (tppt) REVERT: S 61 ASN cc_start: 0.9123 (t0) cc_final: 0.8776 (t0) REVERT: S 70 HIS cc_start: 0.8367 (m90) cc_final: 0.8070 (m170) REVERT: T 46 LYS cc_start: 0.8545 (mppt) cc_final: 0.8340 (mppt) REVERT: T 72 LYS cc_start: 0.9223 (tptp) cc_final: 0.8691 (tppp) REVERT: T 82 GLU cc_start: 0.8544 (tp30) cc_final: 0.8185 (tp30) REVERT: U 6 LEU cc_start: 0.8130 (mt) cc_final: 0.7746 (mt) REVERT: U 16 PHE cc_start: 0.8297 (t80) cc_final: 0.7992 (t80) REVERT: U 17 TYR cc_start: 0.8844 (m-80) cc_final: 0.8613 (m-80) REVERT: U 26 ASN cc_start: 0.8436 (m110) cc_final: 0.7518 (m110) REVERT: U 32 PHE cc_start: 0.9075 (p90) cc_final: 0.8739 (p90) REVERT: U 35 ARG cc_start: 0.8592 (ptm-80) cc_final: 0.8258 (ttp80) REVERT: U 51 ARG cc_start: 0.7124 (mtm-85) cc_final: 0.6810 (mtm-85) REVERT: U 56 ARG cc_start: 0.9062 (mmm160) cc_final: 0.8266 (mmm160) REVERT: U 63 GLN cc_start: 0.8072 (tp40) cc_final: 0.7520 (tp40) REVERT: V 16 MET cc_start: 0.7490 (ttp) cc_final: 0.7104 (ttp) REVERT: V 17 GLU cc_start: 0.8816 (tm-30) cc_final: 0.8555 (tm-30) REVERT: V 64 ARG cc_start: 0.8266 (ttp-110) cc_final: 0.7942 (ttp80) REVERT: V 68 LYS cc_start: 0.9257 (tttt) cc_final: 0.8967 (ttpt) REVERT: W 47 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8109 (mpt180) REVERT: W 49 LYS cc_start: 0.7971 (ttpp) cc_final: 0.7133 (ttmm) REVERT: W 53 GLN cc_start: 0.9016 (mt0) cc_final: 0.8532 (mt0) REVERT: X 60 PHE cc_start: 0.9106 (t80) cc_final: 0.8904 (t80) REVERT: Y 20 ASN cc_start: 0.9049 (m110) cc_final: 0.8663 (p0) REVERT: Y 23 ARG cc_start: 0.8993 (mmm-85) cc_final: 0.8685 (mmt90) REVERT: Y 28 ARG cc_start: 0.8365 (mtt180) cc_final: 0.7744 (mtm180) REVERT: Y 30 PHE cc_start: 0.8783 (m-80) cc_final: 0.8537 (m-80) REVERT: Y 50 PHE cc_start: 0.9138 (t80) cc_final: 0.8423 (t80) REVERT: Y 54 GLN cc_start: 0.8781 (tt0) cc_final: 0.8086 (tt0) REVERT: Y 69 ASN cc_start: 0.8633 (t160) cc_final: 0.8396 (t0) REVERT: Y 78 LEU cc_start: 0.9635 (mt) cc_final: 0.9332 (mt) REVERT: Z 33 ARG cc_start: 0.8384 (ptt-90) cc_final: 0.8080 (ptt180) REVERT: Z 48 LYS cc_start: 0.7738 (mmtt) cc_final: 0.6924 (mmtt) REVERT: a 215 SER cc_start: 0.4088 (t) cc_final: 0.3483 (m) outliers start: 312 outliers final: 218 residues processed: 2079 average time/residue: 1.4408 time to fit residues: 5170.1954 Evaluate side-chains 2087 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1846 time to evaluate : 6.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 195 GLN Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 38 MET Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 30 ARG Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 94 TYR Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain r residue 66 HIS Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 77 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 48 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 343 optimal weight: 6.9990 chunk 920 optimal weight: 20.0000 chunk 201 optimal weight: 9.9990 chunk 599 optimal weight: 20.0000 chunk 252 optimal weight: 10.0000 chunk 1022 optimal weight: 20.0000 chunk 848 optimal weight: 10.0000 chunk 473 optimal weight: 10.0000 chunk 85 optimal weight: 0.9980 chunk 338 optimal weight: 30.0000 chunk 536 optimal weight: 2.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 225 ASN c 167 ASN k 82 ASN n 18 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 28 ASN t 70 HIS ** u 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 ASN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 42 ASN K 63 ASN M 20 ASN N 4 GLN ** N 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8333 moved from start: 0.4381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.121 163217 Z= 0.330 Angle : 0.679 12.536 244200 Z= 0.346 Chirality : 0.038 0.333 31236 Planarity : 0.005 0.072 13083 Dihedral : 23.356 178.168 81774 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 20.27 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.70 % Favored : 90.10 % Rotamer: Outliers : 7.86 % Allowed : 26.67 % Favored : 65.47 % 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: -2.21 (0.10), residues: 5919 helix: -0.30 (0.12), residues: 1888 sheet: -1.71 (0.16), residues: 983 loop : -2.17 (0.11), residues: 3048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP G 95 HIS 0.019 0.002 HIS d 165 PHE 0.032 0.002 PHE b 29 TYR 0.027 0.002 TYR e 142 ARG 0.013 0.001 ARG d 61 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2254 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 1868 time to evaluate : 6.344 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 24 HIS cc_start: 0.8457 (t70) cc_final: 0.8189 (t70) REVERT: b 196 ASN cc_start: 0.8362 (t0) cc_final: 0.7781 (t0) REVERT: c 36 GLN cc_start: 0.8381 (OUTLIER) cc_final: 0.7823 (tm-30) REVERT: d 19 PHE cc_start: 0.8954 (m-80) cc_final: 0.8674 (m-80) REVERT: d 30 GLN cc_start: 0.8807 (OUTLIER) cc_final: 0.8453 (tt0) REVERT: d 111 GLU cc_start: 0.8961 (OUTLIER) cc_final: 0.8461 (pt0) REVERT: d 136 GLN cc_start: 0.8478 (tp40) cc_final: 0.8069 (tp-100) REVERT: d 181 ILE cc_start: 0.9275 (OUTLIER) cc_final: 0.9008 (tp) REVERT: e 18 GLU cc_start: 0.9187 (tt0) cc_final: 0.8870 (tt0) REVERT: e 25 MET cc_start: 0.6699 (pmm) cc_final: 0.6498 (pmm) REVERT: e 31 GLU cc_start: 0.7832 (tt0) cc_final: 0.7363 (tt0) REVERT: e 32 LYS cc_start: 0.8071 (pttt) cc_final: 0.7500 (pttm) REVERT: e 37 MET cc_start: 0.7363 (ttm) cc_final: 0.7153 (tpt) REVERT: e 55 ASP cc_start: 0.7662 (m-30) cc_final: 0.7215 (m-30) REVERT: e 89 THR cc_start: 0.8552 (m) cc_final: 0.8015 (p) REVERT: e 95 MET cc_start: 0.8385 (ptm) cc_final: 0.8134 (ptm) REVERT: e 99 PHE cc_start: 0.9244 (t80) cc_final: 0.8880 (t80) REVERT: e 100 GLU cc_start: 0.9227 (mm-30) cc_final: 0.8974 (mm-30) REVERT: e 124 ARG cc_start: 0.8422 (mmt180) cc_final: 0.7931 (mmm-85) REVERT: e 154 THR cc_start: 0.9235 (m) cc_final: 0.8640 (p) REVERT: e 162 ASP cc_start: 0.7685 (p0) cc_final: 0.6754 (p0) REVERT: e 163 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8127 (mm-30) REVERT: e 172 PHE cc_start: 0.8874 (m-80) cc_final: 0.8440 (m-80) REVERT: f 5 LYS cc_start: 0.8815 (mtmt) cc_final: 0.8546 (mtmm) REVERT: f 87 GLN cc_start: 0.8385 (mt0) cc_final: 0.7469 (mp10) REVERT: f 120 ILE cc_start: 0.8822 (mp) cc_final: 0.8473 (tt) REVERT: f 150 TYR cc_start: 0.8869 (m-80) cc_final: 0.8481 (m-80) REVERT: f 176 LYS cc_start: 0.6454 (OUTLIER) cc_final: 0.6125 (pttt) REVERT: g 1 MET cc_start: 0.9338 (mmm) cc_final: 0.8886 (mmm) REVERT: g 8 LYS cc_start: 0.9388 (mttp) cc_final: 0.8729 (tppt) REVERT: g 25 TYR cc_start: 0.8799 (t80) cc_final: 0.8433 (t80) REVERT: g 72 ILE cc_start: 0.7574 (OUTLIER) cc_final: 0.7312 (mm) REVERT: h 129 LEU cc_start: 0.2105 (mt) cc_final: 0.1395 (pp) REVERT: i 16 MET cc_start: 0.7536 (tmm) cc_final: 0.7195 (tmm) REVERT: i 116 MET cc_start: 0.2147 (tpt) cc_final: 0.1269 (tpt) REVERT: i 117 THR cc_start: -0.0028 (OUTLIER) cc_final: -0.0465 (t) REVERT: j 76 HIS cc_start: 0.9114 (OUTLIER) cc_final: 0.8621 (p-80) REVERT: j 108 MET cc_start: 0.9087 (mtt) cc_final: 0.8673 (mtp) REVERT: j 121 LYS cc_start: 0.9320 (OUTLIER) cc_final: 0.8958 (mmtp) REVERT: k 1 MET cc_start: 0.6930 (ttt) cc_final: 0.6696 (ttt) REVERT: k 73 ASP cc_start: 0.9360 (p0) cc_final: 0.9006 (p0) REVERT: k 93 GLN cc_start: 0.8109 (mp10) cc_final: 0.7884 (mp10) REVERT: l 14 LYS cc_start: 0.8704 (tppt) cc_final: 0.8027 (tptt) REVERT: l 59 ARG cc_start: 0.8772 (mtp85) cc_final: 0.8378 (ttm-80) REVERT: l 61 LEU cc_start: 0.9366 (mt) cc_final: 0.9063 (mp) REVERT: l 78 ARG cc_start: 0.8590 (mtp180) cc_final: 0.7732 (ptp-170) REVERT: m 44 ARG cc_start: 0.8953 (mtp85) cc_final: 0.8722 (mtp85) REVERT: m 64 TRP cc_start: 0.8891 (m-90) cc_final: 0.8616 (m-90) REVERT: m 97 GLN cc_start: 0.8285 (mt0) cc_final: 0.7767 (mt0) REVERT: m 104 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7343 (mt-10) REVERT: m 105 MET cc_start: 0.7990 (ttm) cc_final: 0.7726 (ttm) REVERT: m 111 GLU cc_start: 0.8523 (tp30) cc_final: 0.7127 (mm-30) REVERT: m 112 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.7825 (tt) REVERT: m 115 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.6986 (mp0) REVERT: n 1 MET cc_start: 0.8154 (OUTLIER) cc_final: 0.7899 (ppp) REVERT: n 20 MET cc_start: 0.9001 (ppp) cc_final: 0.8555 (ppp) REVERT: n 35 LYS cc_start: 0.9264 (tttt) cc_final: 0.8800 (ttmt) REVERT: n 46 ARG cc_start: 0.8624 (mtp85) cc_final: 0.8213 (ttm-80) REVERT: n 99 LYS cc_start: 0.9431 (mppt) cc_final: 0.9189 (mttt) REVERT: n 107 ASN cc_start: 0.9283 (t0) cc_final: 0.9027 (t0) REVERT: n 116 VAL cc_start: 0.9015 (t) cc_final: 0.8496 (m) REVERT: o 7 ARG cc_start: 0.8746 (ttp80) cc_final: 0.8181 (ttp80) REVERT: o 17 LYS cc_start: 0.9536 (tppp) cc_final: 0.9271 (tppp) REVERT: p 6 GLN cc_start: 0.8275 (pt0) cc_final: 0.7569 (tm-30) REVERT: p 13 LYS cc_start: 0.8644 (ptpt) cc_final: 0.7604 (ttmt) REVERT: p 43 GLU cc_start: 0.8483 (tp30) cc_final: 0.8222 (mm-30) REVERT: p 108 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7744 (ptp90) REVERT: q 44 TYR cc_start: 0.8851 (m-10) cc_final: 0.8547 (m-10) REVERT: q 80 ASN cc_start: 0.9061 (t0) cc_final: 0.8800 (t0) REVERT: q 105 PHE cc_start: 0.8476 (t80) cc_final: 0.7758 (t80) REVERT: r 22 LEU cc_start: 0.9181 (pp) cc_final: 0.8846 (pp) REVERT: r 76 LYS cc_start: 0.8718 (mttt) cc_final: 0.8500 (mtpm) REVERT: s 25 ARG cc_start: 0.8900 (mtt90) cc_final: 0.8698 (mtt180) REVERT: s 49 LYS cc_start: 0.8730 (ttmm) cc_final: 0.8260 (tptt) REVERT: s 59 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7284 (mp0) REVERT: s 67 ASP cc_start: 0.9164 (OUTLIER) cc_final: 0.8753 (p0) REVERT: s 100 THR cc_start: 0.8584 (OUTLIER) cc_final: 0.8353 (t) REVERT: t 15 HIS cc_start: 0.8850 (t-90) cc_final: 0.8558 (t-90) REVERT: t 48 GLN cc_start: 0.8211 (mm110) cc_final: 0.7585 (mm110) REVERT: t 93 LEU cc_start: 0.8388 (mt) cc_final: 0.8176 (tt) REVERT: u 5 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7505 (mpt-90) REVERT: v 48 MET cc_start: 0.7824 (ptt) cc_final: 0.7538 (ppp) REVERT: v 53 LYS cc_start: 0.8667 (mttp) cc_final: 0.8403 (mtmm) REVERT: v 79 ARG cc_start: 0.9004 (mtt90) cc_final: 0.8608 (mtp85) REVERT: w 25 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6988 (mt-10) REVERT: w 42 HIS cc_start: 0.6784 (OUTLIER) cc_final: 0.5400 (m170) REVERT: w 73 ARG cc_start: 0.8950 (mtm-85) cc_final: 0.8554 (mtm-85) REVERT: x 16 ASN cc_start: 0.8715 (t0) cc_final: 0.8239 (m-40) REVERT: x 36 ARG cc_start: 0.8081 (ttm170) cc_final: 0.7874 (ttt180) REVERT: x 53 LYS cc_start: 0.8447 (ttpp) cc_final: 0.8062 (tptp) REVERT: x 55 MET cc_start: 0.8423 (mmm) cc_final: 0.7982 (mmm) REVERT: x 75 GLU cc_start: 0.7889 (mp0) cc_final: 0.7629 (mp0) REVERT: y 12 GLU cc_start: 0.7659 (tp30) cc_final: 0.7441 (tp30) REVERT: y 25 GLN cc_start: 0.8572 (tp-100) cc_final: 0.8301 (tm-30) REVERT: y 30 MET cc_start: 0.7921 (ptm) cc_final: 0.7567 (ppp) REVERT: y 38 GLN cc_start: 0.8846 (tp40) cc_final: 0.8383 (tp-100) REVERT: z 46 MET cc_start: 0.8532 (mtt) cc_final: 0.8215 (mtp) REVERT: B 18 HIS cc_start: 0.7747 (m-70) cc_final: 0.7227 (m-70) REVERT: B 52 LYS cc_start: 0.8779 (tptm) cc_final: 0.8557 (tptm) REVERT: C 36 LYS cc_start: 0.8507 (ttmt) cc_final: 0.8240 (ttmm) REVERT: C 49 LYS cc_start: 0.8599 (mttt) cc_final: 0.8329 (mttp) REVERT: E 14 LYS cc_start: 0.7852 (mtpt) cc_final: 0.7446 (mtpt) REVERT: F 1 MET cc_start: 0.7565 (mtm) cc_final: 0.6539 (mtm) REVERT: G 18 GLN cc_start: 0.9042 (mt0) cc_final: 0.8572 (mt0) REVERT: G 25 LYS cc_start: 0.8721 (mtmt) cc_final: 0.8127 (tptm) REVERT: G 90 PHE cc_start: 0.8548 (p90) cc_final: 0.8077 (p90) REVERT: G 164 ASP cc_start: 0.6531 (t0) cc_final: 0.5845 (t0) REVERT: G 167 HIS cc_start: 0.8530 (t70) cc_final: 0.7974 (t-170) REVERT: G 168 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8190 (mp0) REVERT: H 40 GLN cc_start: 0.9289 (tt0) cc_final: 0.8856 (pt0) REVERT: H 57 GLU cc_start: 0.8909 (OUTLIER) cc_final: 0.8531 (mm-30) REVERT: H 169 GLU cc_start: 0.8586 (tm-30) cc_final: 0.8070 (tm-30) REVERT: I 34 GLU cc_start: 0.6654 (OUTLIER) cc_final: 0.6254 (mp0) REVERT: I 71 PHE cc_start: 0.8982 (t80) cc_final: 0.8771 (t80) REVERT: I 80 ARG cc_start: 0.8629 (ttp80) cc_final: 0.8094 (ttp80) REVERT: I 120 LYS cc_start: 0.6902 (mttt) cc_final: 0.6313 (pttm) REVERT: I 140 ASP cc_start: 0.7498 (m-30) cc_final: 0.6881 (m-30) REVERT: I 169 TRP cc_start: 0.8169 (p90) cc_final: 0.7042 (p90) REVERT: I 177 MET cc_start: 0.7582 (mtt) cc_final: 0.7145 (mtt) REVERT: J 19 ARG cc_start: 0.8465 (ptt180) cc_final: 0.8081 (ptp90) REVERT: J 64 GLU cc_start: 0.9131 (pm20) cc_final: 0.8900 (pm20) REVERT: J 77 ASN cc_start: 0.8770 (t0) cc_final: 0.8438 (t0) REVERT: J 97 PRO cc_start: 0.9103 (Cg_endo) cc_final: 0.8828 (Cg_exo) REVERT: J 121 ASN cc_start: 0.9008 (m-40) cc_final: 0.8679 (m-40) REVERT: J 147 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.7994 (p0) REVERT: K 1 MET cc_start: 0.7240 (tpt) cc_final: 0.6902 (tpt) REVERT: K 2 ARG cc_start: 0.7409 (OUTLIER) cc_final: 0.6833 (mtt180) REVERT: K 44 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.8098 (ttm110) REVERT: K 63 ASN cc_start: 0.8409 (t160) cc_final: 0.7739 (t0) REVERT: K 78 PHE cc_start: 0.8992 (m-10) cc_final: 0.8609 (m-10) REVERT: K 90 MET cc_start: 0.8284 (mtm) cc_final: 0.7886 (mtm) REVERT: K 98 GLU cc_start: 0.8158 (mm-30) cc_final: 0.6987 (mp0) REVERT: L 75 LYS cc_start: 0.7048 (tmmt) cc_final: 0.6329 (tmmt) REVERT: L 102 TRP cc_start: 0.8972 (m-10) cc_final: 0.7791 (m-10) REVERT: M 41 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8508 (mt-10) REVERT: M 51 GLU cc_start: 0.6987 (mp0) cc_final: 0.6612 (mp0) REVERT: M 57 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8318 (mm-30) REVERT: M 65 PHE cc_start: 0.8003 (t80) cc_final: 0.7685 (t80) REVERT: M 66 GLN cc_start: 0.8159 (mm-40) cc_final: 0.7805 (mm-40) REVERT: M 110 MET cc_start: 0.7447 (ptt) cc_final: 0.6841 (ptp) REVERT: N 35 GLU cc_start: 0.8197 (tp30) cc_final: 0.7707 (mm-30) REVERT: N 49 GLN cc_start: 0.7953 (mt0) cc_final: 0.7730 (mt0) REVERT: N 56 MET cc_start: 0.8928 (ppp) cc_final: 0.8646 (ppp) REVERT: P 13 LYS cc_start: 0.9260 (tmtt) cc_final: 0.8896 (tmtt) REVERT: P 34 THR cc_start: 0.8559 (OUTLIER) cc_final: 0.8343 (t) REVERT: P 121 ARG cc_start: 0.8534 (ttt-90) cc_final: 0.8278 (ttt90) REVERT: Q 2 THR cc_start: 0.8288 (m) cc_final: 0.7522 (p) REVERT: Q 5 GLN cc_start: 0.8702 (mt0) cc_final: 0.8378 (mt0) REVERT: Q 8 ARG cc_start: 0.8353 (ttm110) cc_final: 0.8150 (mtm-85) REVERT: Q 42 LYS cc_start: 0.7860 (ptmt) cc_final: 0.7532 (mttt) REVERT: Q 61 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7406 (pp20) REVERT: Q 88 ASP cc_start: 0.8675 (m-30) cc_final: 0.8357 (m-30) REVERT: R 70 ARG cc_start: 0.7885 (ptp90) cc_final: 0.7506 (ptp-110) REVERT: R 80 MET cc_start: 0.7920 (tmm) cc_final: 0.7135 (tmm) REVERT: S 2 LYS cc_start: 0.8116 (mtpp) cc_final: 0.7792 (mtmm) REVERT: S 46 LYS cc_start: 0.9496 (tppt) cc_final: 0.9162 (tppt) REVERT: S 61 ASN cc_start: 0.9135 (t0) cc_final: 0.8770 (t0) REVERT: S 62 ARG cc_start: 0.7297 (OUTLIER) cc_final: 0.6539 (mtp85) REVERT: S 64 ARG cc_start: 0.8464 (mtp85) cc_final: 0.8201 (mtp85) REVERT: S 70 HIS cc_start: 0.8495 (m90) cc_final: 0.8192 (m170) REVERT: T 46 LYS cc_start: 0.8631 (mppt) cc_final: 0.8426 (mppt) REVERT: T 82 GLU cc_start: 0.8594 (tp30) cc_final: 0.8245 (tp30) REVERT: U 6 LEU cc_start: 0.7984 (mt) cc_final: 0.7526 (mt) REVERT: U 12 LYS cc_start: 0.7619 (ttpt) cc_final: 0.7244 (tttt) REVERT: U 14 ARG cc_start: 0.7714 (mmt180) cc_final: 0.7427 (mmt180) REVERT: U 16 PHE cc_start: 0.8403 (t80) cc_final: 0.8067 (t80) REVERT: U 17 TYR cc_start: 0.8849 (m-80) cc_final: 0.8617 (m-80) REVERT: U 26 ASN cc_start: 0.8403 (m110) cc_final: 0.7499 (m110) REVERT: U 32 PHE cc_start: 0.9053 (p90) cc_final: 0.8746 (p90) REVERT: U 35 ARG cc_start: 0.8576 (ptm-80) cc_final: 0.8068 (ttt-90) REVERT: U 51 ARG cc_start: 0.7220 (mtm-85) cc_final: 0.6937 (mtm-85) REVERT: U 56 ARG cc_start: 0.9062 (mmm160) cc_final: 0.8286 (mmm160) REVERT: U 63 GLN cc_start: 0.8141 (tp40) cc_final: 0.7561 (tp40) REVERT: V 16 MET cc_start: 0.7570 (ttp) cc_final: 0.6832 (ttp) REVERT: V 17 GLU cc_start: 0.8815 (tm-30) cc_final: 0.8334 (tm-30) REVERT: V 33 TYR cc_start: 0.8556 (m-80) cc_final: 0.8316 (m-80) REVERT: V 38 LYS cc_start: 0.8781 (tttt) cc_final: 0.8380 (tppt) REVERT: V 64 ARG cc_start: 0.8271 (ttp-110) cc_final: 0.7733 (ttt-90) REVERT: V 68 LYS cc_start: 0.9264 (tttt) cc_final: 0.8996 (mtpt) REVERT: W 47 ARG cc_start: 0.8534 (mmt-90) cc_final: 0.8168 (mpt180) REVERT: W 49 LYS cc_start: 0.8010 (ttpp) cc_final: 0.7130 (ttmm) REVERT: W 53 GLN cc_start: 0.8991 (mt0) cc_final: 0.8514 (mt0) REVERT: W 69 TYR cc_start: 0.8039 (OUTLIER) cc_final: 0.7510 (m-10) REVERT: X 60 PHE cc_start: 0.9140 (t80) cc_final: 0.8915 (t80) REVERT: Y 20 ASN cc_start: 0.9060 (m110) cc_final: 0.8636 (p0) REVERT: Y 23 ARG cc_start: 0.9079 (mmm-85) cc_final: 0.8803 (mmt90) REVERT: Y 28 ARG cc_start: 0.8444 (mtt180) cc_final: 0.7879 (mtm180) REVERT: Y 50 PHE cc_start: 0.9107 (t80) cc_final: 0.8899 (t80) REVERT: Y 69 ASN cc_start: 0.8736 (t160) cc_final: 0.8446 (t0) REVERT: Y 78 LEU cc_start: 0.9657 (mt) cc_final: 0.9341 (mt) REVERT: Y 84 LYS cc_start: 0.8721 (pttt) cc_final: 0.8427 (pttm) REVERT: Z 28 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8565 (mp) REVERT: Z 30 GLU cc_start: 0.8927 (tt0) cc_final: 0.8320 (mt-10) REVERT: Z 33 ARG cc_start: 0.8398 (ptt-90) cc_final: 0.8096 (ptt180) REVERT: Z 48 LYS cc_start: 0.7668 (mmtt) cc_final: 0.6917 (mmtt) REVERT: a 215 SER cc_start: 0.4096 (t) cc_final: 0.3554 (m) outliers start: 386 outliers final: 297 residues processed: 2030 average time/residue: 1.3671 time to fit residues: 4760.1816 Evaluate side-chains 2151 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1827 time to evaluate : 6.197 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 195 GLN Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 157 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 108 ARG Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 135 MET Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 42 ASP Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 33 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 986 optimal weight: 10.0000 chunk 115 optimal weight: 30.0000 chunk 582 optimal weight: 10.0000 chunk 746 optimal weight: 20.0000 chunk 578 optimal weight: 6.9990 chunk 860 optimal weight: 10.0000 chunk 571 optimal weight: 40.0000 chunk 1018 optimal weight: 10.0000 chunk 637 optimal weight: 10.0000 chunk 621 optimal weight: 20.0000 chunk 470 optimal weight: 4.9990 overall best weight: 8.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN n 18 GLN n 73 ASN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 38 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN G 57 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 42 ASN M 20 ASN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.4699 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.120 163217 Z= 0.428 Angle : 0.772 12.339 244200 Z= 0.389 Chirality : 0.042 0.310 31236 Planarity : 0.006 0.083 13083 Dihedral : 23.534 177.863 81774 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 23.60 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.98 % Favored : 88.85 % Rotamer: Outliers : 9.00 % Allowed : 26.54 % Favored : 64.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.39 (0.10), residues: 5919 helix: -0.50 (0.11), residues: 1887 sheet: -1.81 (0.16), residues: 971 loop : -2.24 (0.11), residues: 3061 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP I 169 HIS 0.029 0.002 HIS t 70 PHE 0.043 0.003 PHE b 29 TYR 0.030 0.002 TYR e 142 ARG 0.011 0.001 ARG h 42 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2289 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 1847 time to evaluate : 6.386 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: b 24 HIS cc_start: 0.8462 (t70) cc_final: 0.7571 (t70) REVERT: b 196 ASN cc_start: 0.8522 (t0) cc_final: 0.7889 (t0) REVERT: c 1 MET cc_start: 0.4965 (ptm) cc_final: 0.4661 (mmm) REVERT: c 36 GLN cc_start: 0.8340 (OUTLIER) cc_final: 0.7865 (tm-30) REVERT: c 81 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7456 (mt-10) REVERT: d 30 GLN cc_start: 0.8855 (OUTLIER) cc_final: 0.8520 (tt0) REVERT: d 111 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8841 (tm-30) REVERT: d 136 GLN cc_start: 0.8388 (tp40) cc_final: 0.8021 (tp-100) REVERT: d 181 ILE cc_start: 0.9265 (OUTLIER) cc_final: 0.8967 (tp) REVERT: e 18 GLU cc_start: 0.9167 (tt0) cc_final: 0.8854 (tt0) REVERT: e 31 GLU cc_start: 0.7840 (tt0) cc_final: 0.7425 (tt0) REVERT: e 37 MET cc_start: 0.7415 (ttm) cc_final: 0.7196 (tpt) REVERT: e 55 ASP cc_start: 0.7783 (m-30) cc_final: 0.7316 (m-30) REVERT: e 89 THR cc_start: 0.8567 (m) cc_final: 0.8092 (p) REVERT: e 95 MET cc_start: 0.8426 (ptm) cc_final: 0.8184 (ptm) REVERT: e 99 PHE cc_start: 0.9267 (t80) cc_final: 0.8792 (t80) REVERT: e 100 GLU cc_start: 0.9266 (mm-30) cc_final: 0.8984 (mm-30) REVERT: e 124 ARG cc_start: 0.8407 (mmt180) cc_final: 0.8118 (mmt90) REVERT: e 154 THR cc_start: 0.9321 (m) cc_final: 0.8727 (p) REVERT: e 172 PHE cc_start: 0.8966 (m-80) cc_final: 0.8607 (m-80) REVERT: f 5 LYS cc_start: 0.8858 (mtmt) cc_final: 0.8567 (mtmm) REVERT: f 68 ARG cc_start: 0.8045 (tmt-80) cc_final: 0.7653 (tpt170) REVERT: f 120 ILE cc_start: 0.9049 (mp) cc_final: 0.8738 (tt) REVERT: f 150 TYR cc_start: 0.8910 (m-80) cc_final: 0.8522 (m-80) REVERT: f 176 LYS cc_start: 0.6551 (OUTLIER) cc_final: 0.6279 (ttpt) REVERT: g 1 MET cc_start: 0.9349 (mmm) cc_final: 0.8970 (mmm) REVERT: g 25 TYR cc_start: 0.8803 (t80) cc_final: 0.8406 (t80) REVERT: g 72 ILE cc_start: 0.7627 (OUTLIER) cc_final: 0.7371 (mm) REVERT: h 1 MET cc_start: 0.3477 (mtt) cc_final: 0.3178 (mtt) REVERT: h 38 MET cc_start: -0.1466 (mmm) cc_final: -0.2536 (mmt) REVERT: i 16 MET cc_start: 0.7566 (tmm) cc_final: 0.7227 (tmm) REVERT: i 52 LEU cc_start: 0.2492 (OUTLIER) cc_final: 0.2221 (tt) REVERT: i 116 MET cc_start: 0.3810 (tpt) cc_final: 0.1612 (tpt) REVERT: i 117 THR cc_start: 0.2188 (OUTLIER) cc_final: 0.0780 (t) REVERT: j 69 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.7755 (ttm-80) REVERT: j 76 HIS cc_start: 0.9139 (OUTLIER) cc_final: 0.8637 (p-80) REVERT: j 96 ARG cc_start: 0.7656 (ttt90) cc_final: 0.7226 (tpt90) REVERT: j 108 MET cc_start: 0.9215 (mtt) cc_final: 0.8805 (mtp) REVERT: j 121 LYS cc_start: 0.9316 (OUTLIER) cc_final: 0.9014 (mmtp) REVERT: k 73 ASP cc_start: 0.9370 (p0) cc_final: 0.9055 (p0) REVERT: k 105 ARG cc_start: 0.7985 (tpp-160) cc_final: 0.7099 (tpt90) REVERT: l 14 LYS cc_start: 0.8714 (tppt) cc_final: 0.8167 (tptp) REVERT: l 39 LYS cc_start: 0.9235 (mtpt) cc_final: 0.8599 (mttt) REVERT: m 64 TRP cc_start: 0.8953 (m-90) cc_final: 0.8656 (m-90) REVERT: m 97 GLN cc_start: 0.8375 (mt0) cc_final: 0.7817 (mt0) REVERT: m 100 LYS cc_start: 0.8857 (tttp) cc_final: 0.8402 (tppt) REVERT: m 104 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7332 (mt-10) REVERT: m 105 MET cc_start: 0.7974 (ttm) cc_final: 0.7547 (ttm) REVERT: m 111 GLU cc_start: 0.8488 (tp30) cc_final: 0.7123 (mm-30) REVERT: m 112 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7866 (tt) REVERT: m 115 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7081 (mp0) REVERT: m 118 LYS cc_start: 0.9145 (mmmm) cc_final: 0.8929 (mmtm) REVERT: m 127 LYS cc_start: 0.8216 (ttpp) cc_final: 0.7851 (tppt) REVERT: n 20 MET cc_start: 0.9021 (ppp) cc_final: 0.8542 (ppp) REVERT: n 35 LYS cc_start: 0.9258 (tttt) cc_final: 0.8805 (ttmt) REVERT: n 46 ARG cc_start: 0.8657 (mtp85) cc_final: 0.8273 (ttm-80) REVERT: n 99 LYS cc_start: 0.9416 (mppt) cc_final: 0.9087 (mptt) REVERT: p 6 GLN cc_start: 0.7956 (pt0) cc_final: 0.7457 (tm-30) REVERT: p 13 LYS cc_start: 0.8675 (ptpt) cc_final: 0.7633 (ttmt) REVERT: p 43 GLU cc_start: 0.8433 (tp30) cc_final: 0.8071 (tp30) REVERT: p 111 GLU cc_start: 0.8451 (tm-30) cc_final: 0.8225 (tm-30) REVERT: q 44 TYR cc_start: 0.8875 (m-10) cc_final: 0.8570 (m-10) REVERT: q 80 ASN cc_start: 0.9085 (t0) cc_final: 0.8859 (t0) REVERT: q 105 PHE cc_start: 0.8548 (t80) cc_final: 0.7860 (t80) REVERT: r 6 GLN cc_start: 0.8134 (mp10) cc_final: 0.7853 (mp10) REVERT: r 22 LEU cc_start: 0.9108 (pp) cc_final: 0.8758 (pp) REVERT: r 76 LYS cc_start: 0.8772 (mttt) cc_final: 0.8547 (mtpm) REVERT: s 49 LYS cc_start: 0.8734 (ttmm) cc_final: 0.8281 (tptt) REVERT: s 67 ASP cc_start: 0.9258 (OUTLIER) cc_final: 0.8723 (p0) REVERT: s 100 THR cc_start: 0.8645 (OUTLIER) cc_final: 0.8426 (t) REVERT: t 15 HIS cc_start: 0.8879 (t-90) cc_final: 0.8571 (t-90) REVERT: t 48 GLN cc_start: 0.8117 (mm110) cc_final: 0.7825 (mm110) REVERT: u 5 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7507 (mpt-90) REVERT: v 50 MET cc_start: 0.8447 (tpp) cc_final: 0.7886 (tpt) REVERT: w 25 GLU cc_start: 0.7401 (mt-10) cc_final: 0.7007 (mt-10) REVERT: w 39 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8646 (p) REVERT: w 71 LYS cc_start: 0.8553 (mtmt) cc_final: 0.8043 (ptpt) REVERT: x 16 ASN cc_start: 0.8711 (t0) cc_final: 0.8233 (m-40) REVERT: x 36 ARG cc_start: 0.8194 (ttm170) cc_final: 0.7924 (ttt180) REVERT: x 53 LYS cc_start: 0.8473 (ttpp) cc_final: 0.8143 (tptp) REVERT: x 55 MET cc_start: 0.8474 (mmm) cc_final: 0.8059 (mmm) REVERT: x 75 GLU cc_start: 0.7916 (mp0) cc_final: 0.7569 (mp0) REVERT: y 12 GLU cc_start: 0.7640 (tp30) cc_final: 0.7422 (tp30) REVERT: y 25 GLN cc_start: 0.8662 (tp-100) cc_final: 0.8111 (tm-30) REVERT: y 30 MET cc_start: 0.8112 (ptm) cc_final: 0.7639 (ppp) REVERT: y 38 GLN cc_start: 0.8854 (tp40) cc_final: 0.8419 (tp-100) REVERT: y 45 GLN cc_start: 0.8658 (pt0) cc_final: 0.8107 (mp10) REVERT: z 46 MET cc_start: 0.8595 (mtt) cc_final: 0.8285 (mtp) REVERT: B 18 HIS cc_start: 0.7875 (m-70) cc_final: 0.7299 (m-70) REVERT: B 36 LYS cc_start: 0.9275 (mmtp) cc_final: 0.8874 (mmmt) REVERT: C 5 ARG cc_start: 0.5626 (mmm-85) cc_final: 0.5354 (mmm-85) REVERT: C 36 LYS cc_start: 0.8483 (ttmt) cc_final: 0.8238 (ttmm) REVERT: C 49 LYS cc_start: 0.8658 (mttt) cc_final: 0.8368 (mttp) REVERT: E 14 LYS cc_start: 0.7927 (mtpt) cc_final: 0.7564 (mtpt) REVERT: F 1 MET cc_start: 0.7018 (mtm) cc_final: 0.6256 (mtm) REVERT: G 18 GLN cc_start: 0.9049 (mt0) cc_final: 0.8492 (mt0) REVERT: G 25 LYS cc_start: 0.8692 (mtmt) cc_final: 0.7993 (tptm) REVERT: G 31 PHE cc_start: 0.9022 (t80) cc_final: 0.8394 (m-80) REVERT: G 57 ASN cc_start: 0.6256 (OUTLIER) cc_final: 0.5943 (t0) REVERT: G 90 PHE cc_start: 0.8778 (p90) cc_final: 0.8383 (p90) REVERT: G 108 GLN cc_start: 0.9401 (mt0) cc_final: 0.9049 (mp10) REVERT: G 164 ASP cc_start: 0.6660 (t0) cc_final: 0.5900 (t0) REVERT: G 167 HIS cc_start: 0.8434 (t70) cc_final: 0.7732 (t-170) REVERT: G 168 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8166 (mp0) REVERT: H 40 GLN cc_start: 0.9328 (tt0) cc_final: 0.8892 (pt0) REVERT: H 57 GLU cc_start: 0.8921 (OUTLIER) cc_final: 0.8575 (mm-30) REVERT: H 169 GLU cc_start: 0.8562 (tm-30) cc_final: 0.8066 (tm-30) REVERT: I 34 GLU cc_start: 0.6511 (OUTLIER) cc_final: 0.6228 (mp0) REVERT: I 68 GLU cc_start: 0.8817 (tp30) cc_final: 0.8349 (tp30) REVERT: I 74 TYR cc_start: 0.8742 (m-80) cc_final: 0.8247 (m-80) REVERT: I 80 ARG cc_start: 0.8649 (ttp80) cc_final: 0.8195 (ttp80) REVERT: I 120 LYS cc_start: 0.6995 (mttt) cc_final: 0.6412 (pttm) REVERT: I 140 ASP cc_start: 0.7478 (m-30) cc_final: 0.6872 (m-30) REVERT: I 160 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8454 (mm) REVERT: I 169 TRP cc_start: 0.8234 (p90) cc_final: 0.7108 (p90) REVERT: I 177 MET cc_start: 0.7719 (mtt) cc_final: 0.7392 (mtt) REVERT: J 19 ARG cc_start: 0.8404 (ptt180) cc_final: 0.7881 (ptp90) REVERT: J 64 GLU cc_start: 0.9002 (pm20) cc_final: 0.8768 (pm20) REVERT: J 77 ASN cc_start: 0.8809 (t0) cc_final: 0.8473 (t0) REVERT: J 97 PRO cc_start: 0.9119 (Cg_endo) cc_final: 0.8832 (Cg_exo) REVERT: J 121 ASN cc_start: 0.9040 (m-40) cc_final: 0.8640 (m-40) REVERT: J 127 TYR cc_start: 0.8971 (m-10) cc_final: 0.8639 (m-10) REVERT: J 147 ASN cc_start: 0.8668 (OUTLIER) cc_final: 0.8066 (p0) REVERT: K 2 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.6961 (mtt180) REVERT: K 44 ARG cc_start: 0.8755 (OUTLIER) cc_final: 0.8194 (ttm110) REVERT: K 90 MET cc_start: 0.8309 (mtm) cc_final: 0.8017 (mtt) REVERT: K 98 GLU cc_start: 0.8177 (mm-30) cc_final: 0.6908 (mp0) REVERT: L 75 LYS cc_start: 0.6914 (tmmt) cc_final: 0.6194 (tmmt) REVERT: L 91 ARG cc_start: 0.9011 (mmp80) cc_final: 0.8203 (mmp80) REVERT: L 102 TRP cc_start: 0.8955 (m-10) cc_final: 0.7815 (m-10) REVERT: L 142 ARG cc_start: 0.9328 (mpt-90) cc_final: 0.8428 (mtt90) REVERT: M 41 GLU cc_start: 0.8823 (mt-10) cc_final: 0.8553 (mt-10) REVERT: M 51 GLU cc_start: 0.7034 (mp0) cc_final: 0.6765 (mp0) REVERT: M 110 MET cc_start: 0.7263 (ptt) cc_final: 0.6618 (ptp) REVERT: N 17 ARG cc_start: 0.8290 (mtm-85) cc_final: 0.7947 (mtp85) REVERT: N 35 GLU cc_start: 0.8236 (tp30) cc_final: 0.7725 (mm-30) REVERT: N 105 ARG cc_start: 0.8069 (tpt90) cc_final: 0.7858 (tpt90) REVERT: P 12 ARG cc_start: 0.6799 (mmt-90) cc_final: 0.6566 (mpt180) REVERT: P 13 LYS cc_start: 0.9345 (tmtt) cc_final: 0.8959 (tmtt) REVERT: P 34 THR cc_start: 0.8668 (OUTLIER) cc_final: 0.8466 (t) REVERT: P 121 ARG cc_start: 0.8378 (ttt-90) cc_final: 0.8084 (mmm160) REVERT: P 127 ARG cc_start: 0.8190 (mmm-85) cc_final: 0.7802 (mmm-85) REVERT: Q 2 THR cc_start: 0.8275 (m) cc_final: 0.7485 (p) REVERT: Q 5 GLN cc_start: 0.8771 (mt0) cc_final: 0.8405 (mt0) REVERT: Q 42 LYS cc_start: 0.7965 (ptmt) cc_final: 0.7604 (mttt) REVERT: Q 88 ASP cc_start: 0.8749 (m-30) cc_final: 0.8412 (m-30) REVERT: R 12 LYS cc_start: 0.7819 (mtpt) cc_final: 0.7477 (ptmt) REVERT: R 70 ARG cc_start: 0.7925 (ptp90) cc_final: 0.7553 (ptp-110) REVERT: R 80 MET cc_start: 0.7845 (tmm) cc_final: 0.7026 (tmm) REVERT: S 61 ASN cc_start: 0.9106 (t0) cc_final: 0.8703 (t0) REVERT: S 62 ARG cc_start: 0.7374 (OUTLIER) cc_final: 0.6614 (mtp85) REVERT: S 70 HIS cc_start: 0.8418 (m90) cc_final: 0.8176 (m170) REVERT: T 82 GLU cc_start: 0.8639 (tp30) cc_final: 0.8282 (tp30) REVERT: U 6 LEU cc_start: 0.7937 (mt) cc_final: 0.7482 (mt) REVERT: U 12 LYS cc_start: 0.7685 (ttpt) cc_final: 0.7399 (tttt) REVERT: U 14 ARG cc_start: 0.7869 (mmt180) cc_final: 0.7504 (mmt180) REVERT: U 16 PHE cc_start: 0.8496 (t80) cc_final: 0.8150 (t80) REVERT: U 17 TYR cc_start: 0.8823 (m-80) cc_final: 0.8601 (m-80) REVERT: U 26 ASN cc_start: 0.8440 (m110) cc_final: 0.7542 (m110) REVERT: U 32 PHE cc_start: 0.9100 (p90) cc_final: 0.8807 (p90) REVERT: U 35 ARG cc_start: 0.8596 (ptm-80) cc_final: 0.8117 (ttt-90) REVERT: U 51 ARG cc_start: 0.7300 (mtm-85) cc_final: 0.7031 (mtm-85) REVERT: U 56 ARG cc_start: 0.9048 (mmm160) cc_final: 0.8291 (mmm160) REVERT: U 63 GLN cc_start: 0.7999 (tp40) cc_final: 0.7479 (tp40) REVERT: V 16 MET cc_start: 0.7595 (ttp) cc_final: 0.6593 (ttp) REVERT: V 17 GLU cc_start: 0.8838 (tm-30) cc_final: 0.8332 (tm-30) REVERT: V 64 ARG cc_start: 0.8255 (ttp-110) cc_final: 0.7726 (ttt-90) REVERT: W 37 LYS cc_start: 0.8405 (mtpt) cc_final: 0.8192 (mtpp) REVERT: W 47 ARG cc_start: 0.8683 (mmt-90) cc_final: 0.8325 (mpt180) REVERT: W 49 LYS cc_start: 0.8171 (ttpp) cc_final: 0.7370 (ttmm) REVERT: W 53 GLN cc_start: 0.9014 (mt0) cc_final: 0.8571 (mt0) REVERT: W 69 TYR cc_start: 0.8110 (OUTLIER) cc_final: 0.7652 (m-10) REVERT: X 17 LYS cc_start: 0.8378 (mtpp) cc_final: 0.8154 (mttp) REVERT: Y 17 ARG cc_start: 0.9178 (tmm160) cc_final: 0.8857 (tmm-80) REVERT: Y 28 ARG cc_start: 0.8539 (mtt180) cc_final: 0.8076 (mtm180) REVERT: Y 30 PHE cc_start: 0.8905 (m-80) cc_final: 0.8559 (m-80) REVERT: Y 54 GLN cc_start: 0.8783 (tt0) cc_final: 0.8342 (tt0) REVERT: Y 69 ASN cc_start: 0.8788 (t0) cc_final: 0.8493 (t0) REVERT: Y 78 LEU cc_start: 0.9655 (mt) cc_final: 0.9341 (mt) REVERT: Z 48 LYS cc_start: 0.7690 (mmtt) cc_final: 0.6943 (mmtt) outliers start: 442 outliers final: 356 residues processed: 2040 average time/residue: 1.3990 time to fit residues: 4922.2438 Evaluate side-chains 2186 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 1803 time to evaluate : 6.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 97 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 157 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 176 LYS Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 95 LEU Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 69 ARG Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 77 SER Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 19 THR Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 94 ARG Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 135 MET Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 45 GLU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 68 HIS Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 38 PHE Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 9 LYS Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 6 LYS Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 33 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 630 optimal weight: 10.0000 chunk 406 optimal weight: 20.0000 chunk 608 optimal weight: 10.0000 chunk 306 optimal weight: 9.9990 chunk 200 optimal weight: 0.9990 chunk 197 optimal weight: 0.8980 chunk 647 optimal weight: 10.0000 chunk 694 optimal weight: 30.0000 chunk 503 optimal weight: 10.0000 chunk 94 optimal weight: 5.9990 chunk 800 optimal weight: 6.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 24 HIS b 162 GLN b 225 ASN ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 87 GLN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS u 52 ASN ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS I 53 GLN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 42 ASN M 20 ASN ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8326 moved from start: 0.4732 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 163217 Z= 0.271 Angle : 0.666 14.663 244200 Z= 0.338 Chirality : 0.038 0.304 31236 Planarity : 0.005 0.078 13083 Dihedral : 23.512 177.742 81773 Min Nonbonded Distance : 1.890 Molprobity Statistics. All-atom Clashscore : 19.62 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.28 % Favored : 90.57 % Rotamer: Outliers : 7.54 % Allowed : 28.95 % Favored : 63.52 % 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: -2.25 (0.10), residues: 5919 helix: -0.38 (0.12), residues: 1883 sheet: -1.78 (0.16), residues: 992 loop : -2.14 (0.11), residues: 3044 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP H 200 HIS 0.029 0.001 HIS H 68 PHE 0.035 0.002 PHE b 29 TYR 0.033 0.002 TYR V 33 ARG 0.018 0.001 ARG t 69 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2246 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1876 time to evaluate : 7.194 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: b 196 ASN cc_start: 0.8463 (t0) cc_final: 0.7846 (t0) REVERT: b 202 ARG cc_start: 0.8095 (ttm170) cc_final: 0.7890 (ttm110) REVERT: c 1 MET cc_start: 0.5098 (ptm) cc_final: 0.4702 (mmm) REVERT: c 25 THR cc_start: 0.9160 (m) cc_final: 0.8689 (p) REVERT: c 36 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.7837 (tm-30) REVERT: c 81 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7426 (mt-10) REVERT: d 30 GLN cc_start: 0.8815 (OUTLIER) cc_final: 0.8402 (tt0) REVERT: d 111 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8601 (pt0) REVERT: d 115 GLN cc_start: 0.8657 (mp10) cc_final: 0.7970 (mp10) REVERT: d 136 GLN cc_start: 0.8398 (tp40) cc_final: 0.8148 (tp-100) REVERT: d 181 ILE cc_start: 0.9268 (OUTLIER) cc_final: 0.9021 (tp) REVERT: e 18 GLU cc_start: 0.9097 (tt0) cc_final: 0.8762 (tt0) REVERT: e 31 GLU cc_start: 0.7822 (tt0) cc_final: 0.7432 (tt0) REVERT: e 48 LEU cc_start: 0.9376 (tp) cc_final: 0.9010 (tt) REVERT: e 55 ASP cc_start: 0.7672 (m-30) cc_final: 0.7250 (m-30) REVERT: e 89 THR cc_start: 0.8589 (m) cc_final: 0.8132 (p) REVERT: e 95 MET cc_start: 0.8300 (ptm) cc_final: 0.8043 (ptm) REVERT: e 99 PHE cc_start: 0.9216 (t80) cc_final: 0.8849 (t80) REVERT: e 100 GLU cc_start: 0.9223 (mm-30) cc_final: 0.8937 (mm-30) REVERT: e 124 ARG cc_start: 0.8425 (mmt180) cc_final: 0.8116 (mmt90) REVERT: e 154 THR cc_start: 0.9168 (m) cc_final: 0.8612 (p) REVERT: e 172 PHE cc_start: 0.8915 (m-80) cc_final: 0.8560 (m-80) REVERT: f 5 LYS cc_start: 0.8838 (mtmt) cc_final: 0.8525 (mtmm) REVERT: f 68 ARG cc_start: 0.8112 (tmt-80) cc_final: 0.7707 (tpt170) REVERT: f 120 ILE cc_start: 0.8958 (mp) cc_final: 0.8657 (tt) REVERT: f 150 TYR cc_start: 0.8865 (m-80) cc_final: 0.8485 (m-80) REVERT: g 1 MET cc_start: 0.9338 (mmm) cc_final: 0.8922 (mmm) REVERT: g 8 LYS cc_start: 0.9437 (mttp) cc_final: 0.8756 (tppt) REVERT: g 25 TYR cc_start: 0.8834 (t80) cc_final: 0.8529 (t80) REVERT: g 60 GLU cc_start: 0.8665 (OUTLIER) cc_final: 0.7236 (tp30) REVERT: g 72 ILE cc_start: 0.7508 (OUTLIER) cc_final: 0.7265 (mm) REVERT: h 1 MET cc_start: 0.3321 (mtt) cc_final: 0.3043 (mtt) REVERT: h 38 MET cc_start: -0.1049 (mmm) cc_final: -0.2264 (mmt) REVERT: h 129 LEU cc_start: 0.2260 (mt) cc_final: 0.1550 (pp) REVERT: i 16 MET cc_start: 0.7548 (tmm) cc_final: 0.7211 (tmm) REVERT: i 52 LEU cc_start: 0.2487 (OUTLIER) cc_final: 0.2215 (tt) REVERT: i 116 MET cc_start: 0.4240 (tpt) cc_final: 0.2208 (tpt) REVERT: i 117 THR cc_start: 0.1748 (OUTLIER) cc_final: 0.0359 (t) REVERT: j 44 TYR cc_start: 0.8898 (t80) cc_final: 0.8633 (t80) REVERT: j 76 HIS cc_start: 0.9106 (OUTLIER) cc_final: 0.8596 (p-80) REVERT: j 95 ARG cc_start: 0.8553 (ttp-110) cc_final: 0.7990 (ttp80) REVERT: j 98 GLU cc_start: 0.8424 (mt-10) cc_final: 0.8146 (pt0) REVERT: j 108 MET cc_start: 0.9079 (mtt) cc_final: 0.8710 (mtp) REVERT: j 121 LYS cc_start: 0.9306 (OUTLIER) cc_final: 0.8966 (mmtp) REVERT: k 73 ASP cc_start: 0.9361 (p0) cc_final: 0.9007 (p0) REVERT: l 14 LYS cc_start: 0.8783 (tppt) cc_final: 0.8156 (tptt) REVERT: l 39 LYS cc_start: 0.9184 (mtpt) cc_final: 0.8559 (mttt) REVERT: l 59 ARG cc_start: 0.8737 (mtp85) cc_final: 0.8382 (ttm-80) REVERT: l 78 ARG cc_start: 0.8567 (mtp180) cc_final: 0.7696 (ptp-170) REVERT: m 64 TRP cc_start: 0.8894 (m-90) cc_final: 0.8612 (m-90) REVERT: m 97 GLN cc_start: 0.8310 (mt0) cc_final: 0.7783 (mt0) REVERT: m 100 LYS cc_start: 0.8731 (tttp) cc_final: 0.8225 (tppt) REVERT: m 104 GLU cc_start: 0.7787 (mt-10) cc_final: 0.7356 (mt-10) REVERT: m 105 MET cc_start: 0.7873 (ttm) cc_final: 0.7476 (ttm) REVERT: m 111 GLU cc_start: 0.8494 (tp30) cc_final: 0.7140 (mm-30) REVERT: m 112 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.7784 (tt) REVERT: m 115 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.6936 (mp0) REVERT: m 127 LYS cc_start: 0.8116 (ttpp) cc_final: 0.7872 (tppt) REVERT: n 20 MET cc_start: 0.9018 (ppp) cc_final: 0.8503 (ppp) REVERT: n 35 LYS cc_start: 0.9240 (tttt) cc_final: 0.8717 (ttmt) REVERT: n 46 ARG cc_start: 0.8600 (mtp85) cc_final: 0.8225 (ttm-80) REVERT: n 99 LYS cc_start: 0.9411 (mppt) cc_final: 0.9153 (mttt) REVERT: o 7 ARG cc_start: 0.8791 (ttp80) cc_final: 0.8400 (ttp80) REVERT: o 17 LYS cc_start: 0.9538 (tppp) cc_final: 0.9224 (tppp) REVERT: o 84 GLU cc_start: 0.8803 (pm20) cc_final: 0.8262 (pm20) REVERT: o 85 LYS cc_start: 0.8862 (mmmt) cc_final: 0.8529 (mmmt) REVERT: p 6 GLN cc_start: 0.8034 (pt0) cc_final: 0.7522 (tm-30) REVERT: p 10 GLU cc_start: 0.7987 (pm20) cc_final: 0.7769 (mp0) REVERT: p 13 LYS cc_start: 0.8662 (ptpt) cc_final: 0.7618 (ttmt) REVERT: p 43 GLU cc_start: 0.8395 (tp30) cc_final: 0.8024 (tp30) REVERT: q 44 TYR cc_start: 0.8809 (m-10) cc_final: 0.8513 (m-10) REVERT: q 80 ASN cc_start: 0.9023 (t0) cc_final: 0.8806 (t0) REVERT: q 105 PHE cc_start: 0.8465 (t80) cc_final: 0.7724 (t80) REVERT: r 6 GLN cc_start: 0.8127 (mp10) cc_final: 0.7858 (mp10) REVERT: r 22 LEU cc_start: 0.9122 (pp) cc_final: 0.8815 (pp) REVERT: r 76 LYS cc_start: 0.8782 (mttt) cc_final: 0.8491 (mttm) REVERT: s 1 MET cc_start: 0.7691 (tmm) cc_final: 0.7357 (tmm) REVERT: s 18 ARG cc_start: 0.8429 (mtt180) cc_final: 0.8205 (mtt180) REVERT: s 49 LYS cc_start: 0.8686 (ttmm) cc_final: 0.8308 (tppt) REVERT: s 67 ASP cc_start: 0.9223 (OUTLIER) cc_final: 0.8674 (p0) REVERT: s 100 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8418 (t) REVERT: t 15 HIS cc_start: 0.8835 (t-90) cc_final: 0.8496 (t-90) REVERT: t 48 GLN cc_start: 0.8101 (mm110) cc_final: 0.7842 (mm110) REVERT: u 6 ARG cc_start: 0.9150 (ttt90) cc_final: 0.8408 (ttt180) REVERT: v 50 MET cc_start: 0.8400 (tpp) cc_final: 0.7909 (tpt) REVERT: v 79 ARG cc_start: 0.8939 (mtt90) cc_final: 0.8700 (mtp85) REVERT: w 20 LYS cc_start: 0.9131 (mttp) cc_final: 0.8760 (mtpp) REVERT: w 25 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7058 (mt-10) REVERT: x 16 ASN cc_start: 0.8644 (t0) cc_final: 0.8199 (m-40) REVERT: x 36 ARG cc_start: 0.8145 (ttm170) cc_final: 0.7924 (ttt180) REVERT: x 53 LYS cc_start: 0.8359 (ttpp) cc_final: 0.8039 (tptp) REVERT: x 55 MET cc_start: 0.8419 (mmm) cc_final: 0.7947 (mmm) REVERT: x 75 GLU cc_start: 0.7669 (mp0) cc_final: 0.7450 (mp0) REVERT: y 12 GLU cc_start: 0.7631 (tp30) cc_final: 0.7255 (tp30) REVERT: y 25 GLN cc_start: 0.8545 (tp-100) cc_final: 0.8295 (tm-30) REVERT: y 30 MET cc_start: 0.8069 (ptm) cc_final: 0.7607 (ppp) REVERT: y 38 GLN cc_start: 0.8830 (tp40) cc_final: 0.8410 (tp-100) REVERT: y 45 GLN cc_start: 0.8547 (pt0) cc_final: 0.8214 (mp10) REVERT: z 46 MET cc_start: 0.8391 (mtt) cc_final: 0.8026 (mtp) REVERT: B 18 HIS cc_start: 0.7694 (m-70) cc_final: 0.7194 (m-70) REVERT: C 36 LYS cc_start: 0.8496 (ttmt) cc_final: 0.8250 (ttmm) REVERT: C 49 LYS cc_start: 0.8632 (mttt) cc_final: 0.8335 (mttp) REVERT: E 14 LYS cc_start: 0.7822 (mtpt) cc_final: 0.7387 (mtpt) REVERT: F 1 MET cc_start: 0.7157 (mtm) cc_final: 0.6342 (mtm) REVERT: G 18 GLN cc_start: 0.9074 (mt0) cc_final: 0.8630 (mt0) REVERT: G 21 TYR cc_start: 0.8436 (m-80) cc_final: 0.7543 (m-80) REVERT: G 25 LYS cc_start: 0.8639 (mtmt) cc_final: 0.7976 (tptm) REVERT: G 31 PHE cc_start: 0.9024 (t80) cc_final: 0.8562 (m-80) REVERT: G 57 ASN cc_start: 0.6511 (OUTLIER) cc_final: 0.6307 (t0) REVERT: G 90 PHE cc_start: 0.8604 (p90) cc_final: 0.8150 (p90) REVERT: G 108 GLN cc_start: 0.9291 (mt0) cc_final: 0.9070 (mp10) REVERT: G 164 ASP cc_start: 0.6420 (t0) cc_final: 0.5614 (t0) REVERT: G 167 HIS cc_start: 0.8474 (t70) cc_final: 0.7844 (t-170) REVERT: G 168 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8135 (mp0) REVERT: G 207 ARG cc_start: 0.8070 (ptt90) cc_final: 0.7474 (ptt90) REVERT: H 40 GLN cc_start: 0.9305 (tt0) cc_final: 0.8885 (pt0) REVERT: H 57 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8550 (mm-30) REVERT: H 109 GLU cc_start: 0.8432 (mm-30) cc_final: 0.8022 (mm-30) REVERT: H 169 GLU cc_start: 0.8597 (tm-30) cc_final: 0.8134 (tm-30) REVERT: I 34 GLU cc_start: 0.6518 (OUTLIER) cc_final: 0.6243 (mp0) REVERT: I 74 TYR cc_start: 0.8800 (m-80) cc_final: 0.8103 (m-80) REVERT: I 80 ARG cc_start: 0.8657 (ttp80) cc_final: 0.8167 (ttp80) REVERT: I 120 LYS cc_start: 0.6992 (mttt) cc_final: 0.6412 (pttm) REVERT: I 140 ASP cc_start: 0.7441 (m-30) cc_final: 0.6840 (m-30) REVERT: I 169 TRP cc_start: 0.7979 (p90) cc_final: 0.6861 (p90) REVERT: I 177 MET cc_start: 0.7568 (mtt) cc_final: 0.7185 (mtt) REVERT: J 18 ASN cc_start: 0.7435 (t0) cc_final: 0.7101 (t0) REVERT: J 19 ARG cc_start: 0.8338 (ptt180) cc_final: 0.7764 (ptp90) REVERT: J 64 GLU cc_start: 0.9068 (pm20) cc_final: 0.8864 (pm20) REVERT: J 77 ASN cc_start: 0.8781 (t0) cc_final: 0.8436 (t0) REVERT: J 96 GLN cc_start: 0.8624 (mm-40) cc_final: 0.8056 (mm110) REVERT: J 97 PRO cc_start: 0.9090 (Cg_endo) cc_final: 0.8733 (Cg_exo) REVERT: J 121 ASN cc_start: 0.9032 (m-40) cc_final: 0.8726 (m-40) REVERT: J 144 GLU cc_start: 0.8308 (tt0) cc_final: 0.8062 (mt-10) REVERT: K 2 ARG cc_start: 0.7492 (OUTLIER) cc_final: 0.6956 (mtt180) REVERT: K 44 ARG cc_start: 0.8812 (OUTLIER) cc_final: 0.8154 (ttm110) REVERT: K 78 PHE cc_start: 0.9062 (m-10) cc_final: 0.8713 (m-10) REVERT: K 88 MET cc_start: 0.7893 (ptp) cc_final: 0.7380 (ptp) REVERT: K 90 MET cc_start: 0.8154 (mtm) cc_final: 0.7485 (mtt) REVERT: K 98 GLU cc_start: 0.8131 (mm-30) cc_final: 0.6994 (mp0) REVERT: L 75 LYS cc_start: 0.6883 (tmmt) cc_final: 0.6154 (tmmt) REVERT: L 91 ARG cc_start: 0.9004 (mmp80) cc_final: 0.8295 (mmp80) REVERT: L 98 LEU cc_start: 0.9204 (tp) cc_final: 0.8931 (tt) REVERT: L 102 TRP cc_start: 0.8950 (m-10) cc_final: 0.7919 (m-10) REVERT: L 142 ARG cc_start: 0.9322 (mpt-90) cc_final: 0.8479 (mtt90) REVERT: M 41 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8478 (mt-10) REVERT: M 51 GLU cc_start: 0.7082 (mp0) cc_final: 0.6565 (mp0) REVERT: M 110 MET cc_start: 0.7372 (ptt) cc_final: 0.6727 (ptp) REVERT: N 17 ARG cc_start: 0.8226 (mtm-85) cc_final: 0.7952 (mtp85) REVERT: N 35 GLU cc_start: 0.8265 (tp30) cc_final: 0.7797 (mm-30) REVERT: N 49 GLN cc_start: 0.7939 (mt0) cc_final: 0.7705 (mt0) REVERT: N 80 HIS cc_start: 0.8733 (t-90) cc_final: 0.8508 (t-90) REVERT: O 48 ARG cc_start: 0.8046 (mtt90) cc_final: 0.6949 (mmt90) REVERT: P 118 ASN cc_start: 0.8215 (m110) cc_final: 0.7727 (m-40) REVERT: P 121 ARG cc_start: 0.8535 (ttt-90) cc_final: 0.8087 (ttt90) REVERT: P 127 ARG cc_start: 0.8045 (mmm-85) cc_final: 0.7647 (mmm-85) REVERT: Q 2 THR cc_start: 0.8207 (m) cc_final: 0.7415 (p) REVERT: Q 5 GLN cc_start: 0.8718 (mt0) cc_final: 0.8379 (mt0) REVERT: Q 8 ARG cc_start: 0.8367 (ttm110) cc_final: 0.8101 (mtm-85) REVERT: Q 42 LYS cc_start: 0.7945 (ptmt) cc_final: 0.7592 (mttt) REVERT: Q 61 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7434 (pp20) REVERT: R 12 LYS cc_start: 0.7798 (mtpt) cc_final: 0.7452 (ptmt) REVERT: R 70 ARG cc_start: 0.7855 (ptp90) cc_final: 0.7496 (ptp-170) REVERT: R 80 MET cc_start: 0.7855 (tmm) cc_final: 0.7018 (tmm) REVERT: S 61 ASN cc_start: 0.9133 (t0) cc_final: 0.8760 (t0) REVERT: S 62 ARG cc_start: 0.7349 (OUTLIER) cc_final: 0.6532 (mtp85) REVERT: S 70 HIS cc_start: 0.8495 (m90) cc_final: 0.8213 (m170) REVERT: T 82 GLU cc_start: 0.8524 (tp30) cc_final: 0.8178 (tp30) REVERT: U 12 LYS cc_start: 0.7832 (ttpt) cc_final: 0.7626 (tttt) REVERT: U 14 ARG cc_start: 0.7949 (mmt180) cc_final: 0.7715 (mmt180) REVERT: U 16 PHE cc_start: 0.8358 (t80) cc_final: 0.8057 (t80) REVERT: U 17 TYR cc_start: 0.8807 (m-80) cc_final: 0.8399 (m-80) REVERT: U 26 ASN cc_start: 0.8464 (m110) cc_final: 0.7531 (m110) REVERT: U 32 PHE cc_start: 0.9071 (p90) cc_final: 0.8763 (p90) REVERT: U 51 ARG cc_start: 0.7234 (mtm-85) cc_final: 0.6968 (mtm-85) REVERT: U 56 ARG cc_start: 0.9024 (mmm160) cc_final: 0.8275 (mmm160) REVERT: U 63 GLN cc_start: 0.8087 (tp40) cc_final: 0.7540 (tp40) REVERT: V 17 GLU cc_start: 0.8791 (tm-30) cc_final: 0.8293 (tm-30) REVERT: V 38 LYS cc_start: 0.8769 (tttt) cc_final: 0.8394 (tppt) REVERT: V 64 ARG cc_start: 0.8203 (ttp-110) cc_final: 0.7696 (ttt-90) REVERT: W 37 LYS cc_start: 0.8380 (mtpt) cc_final: 0.8173 (mtpp) REVERT: W 47 ARG cc_start: 0.8652 (mmt-90) cc_final: 0.8284 (mpt180) REVERT: W 49 LYS cc_start: 0.8030 (ttpp) cc_final: 0.7195 (ttmm) REVERT: W 53 GLN cc_start: 0.8907 (mt0) cc_final: 0.8339 (mt0) REVERT: W 69 TYR cc_start: 0.8062 (OUTLIER) cc_final: 0.7496 (m-10) REVERT: X 17 LYS cc_start: 0.8371 (mtpp) cc_final: 0.8159 (mttp) REVERT: X 33 TRP cc_start: 0.8485 (m-90) cc_final: 0.8208 (m-10) REVERT: X 60 PHE cc_start: 0.9209 (t80) cc_final: 0.8958 (t80) REVERT: Y 20 ASN cc_start: 0.8996 (m110) cc_final: 0.8599 (p0) REVERT: Y 28 ARG cc_start: 0.8466 (mtt180) cc_final: 0.7890 (mtm180) REVERT: Y 30 PHE cc_start: 0.8876 (m-80) cc_final: 0.8575 (m-80) REVERT: Y 48 LYS cc_start: 0.9190 (pttm) cc_final: 0.8720 (ptmm) REVERT: Y 54 GLN cc_start: 0.8780 (tt0) cc_final: 0.8345 (tt0) REVERT: Y 69 ASN cc_start: 0.8346 (t160) cc_final: 0.8015 (t0) REVERT: Y 78 LEU cc_start: 0.9655 (mt) cc_final: 0.9331 (mt) REVERT: Y 84 LYS cc_start: 0.8727 (pttt) cc_final: 0.8441 (pttm) REVERT: Z 19 LYS cc_start: 0.8418 (mmtm) cc_final: 0.7850 (mmtm) REVERT: Z 48 LYS cc_start: 0.7637 (mmtt) cc_final: 0.6888 (mmtt) outliers start: 370 outliers final: 301 residues processed: 2034 average time/residue: 1.4768 time to fit residues: 5209.9708 Evaluate side-chains 2164 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1841 time to evaluate : 6.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 195 GLN Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 77 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 19 THR Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 23 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 926 optimal weight: 10.0000 chunk 976 optimal weight: 10.0000 chunk 890 optimal weight: 10.0000 chunk 949 optimal weight: 50.0000 chunk 975 optimal weight: 10.0000 chunk 571 optimal weight: 0.0570 chunk 413 optimal weight: 5.9990 chunk 745 optimal weight: 10.0000 chunk 291 optimal weight: 9.9990 chunk 857 optimal weight: 10.0000 chunk 897 optimal weight: 10.0000 overall best weight: 7.2110 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 24 HIS ** b 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN G 57 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 42 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.4902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 163217 Z= 0.378 Angle : 0.741 13.194 244200 Z= 0.374 Chirality : 0.041 0.408 31236 Planarity : 0.006 0.103 13083 Dihedral : 23.558 177.901 81773 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 23.05 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.80 % Favored : 89.04 % Rotamer: Outliers : 7.88 % Allowed : 28.74 % Favored : 63.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.32 (0.10), residues: 5919 helix: -0.44 (0.12), residues: 1886 sheet: -1.77 (0.16), residues: 982 loop : -2.20 (0.11), residues: 3051 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 200 HIS 0.017 0.002 HIS b 24 PHE 0.036 0.002 PHE b 29 TYR 0.029 0.002 TYR e 142 ARG 0.016 0.001 ARG Z 66 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2220 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1833 time to evaluate : 6.360 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: b 175 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.7783 (mp) REVERT: b 196 ASN cc_start: 0.8436 (t0) cc_final: 0.7854 (t0) REVERT: c 1 MET cc_start: 0.5343 (ptm) cc_final: 0.4618 (mmm) REVERT: c 36 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7870 (tm-30) REVERT: c 81 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7353 (mt-10) REVERT: d 30 GLN cc_start: 0.8849 (OUTLIER) cc_final: 0.8493 (tt0) REVERT: d 111 GLU cc_start: 0.9212 (OUTLIER) cc_final: 0.8671 (pt0) REVERT: d 136 GLN cc_start: 0.8402 (tp40) cc_final: 0.8186 (tp-100) REVERT: d 181 ILE cc_start: 0.9330 (OUTLIER) cc_final: 0.9089 (tp) REVERT: e 31 GLU cc_start: 0.7847 (tt0) cc_final: 0.7424 (tt0) REVERT: e 55 ASP cc_start: 0.7699 (m-30) cc_final: 0.7241 (m-30) REVERT: e 89 THR cc_start: 0.8586 (m) cc_final: 0.8100 (p) REVERT: e 95 MET cc_start: 0.8450 (ptm) cc_final: 0.8196 (ptm) REVERT: e 99 PHE cc_start: 0.9261 (t80) cc_final: 0.8740 (t80) REVERT: e 100 GLU cc_start: 0.9283 (mm-30) cc_final: 0.9040 (mm-30) REVERT: e 121 PHE cc_start: 0.8850 (m-80) cc_final: 0.8289 (m-80) REVERT: e 154 THR cc_start: 0.9145 (m) cc_final: 0.8572 (p) REVERT: e 172 PHE cc_start: 0.8957 (m-80) cc_final: 0.8577 (m-80) REVERT: f 5 LYS cc_start: 0.8849 (mtmt) cc_final: 0.8548 (mtmm) REVERT: f 68 ARG cc_start: 0.8072 (tmt-80) cc_final: 0.7649 (tpt170) REVERT: f 120 ILE cc_start: 0.9032 (mp) cc_final: 0.8760 (tt) REVERT: f 150 TYR cc_start: 0.8893 (m-80) cc_final: 0.8515 (m-80) REVERT: g 25 TYR cc_start: 0.8776 (t80) cc_final: 0.8539 (t80) REVERT: g 43 ASN cc_start: 0.8276 (m110) cc_final: 0.8065 (m110) REVERT: g 60 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.6867 (tp30) REVERT: g 72 ILE cc_start: 0.7548 (OUTLIER) cc_final: 0.7308 (mm) REVERT: h 1 MET cc_start: 0.3084 (mtt) cc_final: 0.2809 (mtt) REVERT: h 38 MET cc_start: -0.1457 (mmm) cc_final: -0.2572 (mmt) REVERT: h 129 LEU cc_start: 0.2140 (mt) cc_final: 0.1411 (pp) REVERT: i 16 MET cc_start: 0.7545 (tmm) cc_final: 0.7212 (tmm) REVERT: i 116 MET cc_start: 0.4631 (tpt) cc_final: 0.2763 (tpt) REVERT: i 117 THR cc_start: 0.1919 (OUTLIER) cc_final: 0.0293 (t) REVERT: j 76 HIS cc_start: 0.9125 (OUTLIER) cc_final: 0.8612 (p-80) REVERT: j 95 ARG cc_start: 0.8368 (ttp-110) cc_final: 0.7755 (ttp80) REVERT: j 108 MET cc_start: 0.9186 (mtt) cc_final: 0.8811 (mtp) REVERT: j 116 ARG cc_start: 0.8590 (mtm-85) cc_final: 0.8181 (mtm-85) REVERT: j 120 ARG cc_start: 0.8506 (mtt-85) cc_final: 0.8202 (mtt-85) REVERT: j 121 LYS cc_start: 0.9337 (OUTLIER) cc_final: 0.8972 (mmtp) REVERT: k 20 MET cc_start: 0.7661 (tpt) cc_final: 0.7424 (tpt) REVERT: k 73 ASP cc_start: 0.9358 (p0) cc_final: 0.9007 (p0) REVERT: l 14 LYS cc_start: 0.8753 (tppt) cc_final: 0.8203 (tptp) REVERT: l 39 LYS cc_start: 0.9226 (mtpt) cc_final: 0.8637 (mttt) REVERT: l 59 ARG cc_start: 0.8819 (mtp85) cc_final: 0.8377 (ttm-80) REVERT: l 78 ARG cc_start: 0.8520 (mtp180) cc_final: 0.7809 (ptp-170) REVERT: m 64 TRP cc_start: 0.8940 (m-90) cc_final: 0.8644 (m-90) REVERT: m 97 GLN cc_start: 0.8276 (mt0) cc_final: 0.7785 (mt0) REVERT: m 100 LYS cc_start: 0.8844 (tttp) cc_final: 0.8327 (tppt) REVERT: m 104 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7185 (mt-10) REVERT: m 106 ASP cc_start: 0.8970 (m-30) cc_final: 0.8627 (m-30) REVERT: m 111 GLU cc_start: 0.8455 (tp30) cc_final: 0.7479 (mm-30) REVERT: m 112 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.7843 (tt) REVERT: m 115 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: m 127 LYS cc_start: 0.8158 (ttpp) cc_final: 0.7908 (tppt) REVERT: n 20 MET cc_start: 0.9025 (ppp) cc_final: 0.8511 (ppp) REVERT: n 35 LYS cc_start: 0.9248 (tttt) cc_final: 0.8790 (ttmt) REVERT: n 99 LYS cc_start: 0.9419 (mppt) cc_final: 0.9171 (mttt) REVERT: o 7 ARG cc_start: 0.8759 (ttp80) cc_final: 0.8479 (ttp80) REVERT: o 17 LYS cc_start: 0.9526 (tppp) cc_final: 0.9236 (tppp) REVERT: p 6 GLN cc_start: 0.7998 (pt0) cc_final: 0.7561 (tm-30) REVERT: p 10 GLU cc_start: 0.7993 (pm20) cc_final: 0.7698 (pm20) REVERT: p 13 LYS cc_start: 0.8753 (ptpt) cc_final: 0.7626 (ttmt) REVERT: p 43 GLU cc_start: 0.8357 (tp30) cc_final: 0.8009 (tp30) REVERT: p 86 LYS cc_start: 0.9006 (mmtp) cc_final: 0.8584 (mttp) REVERT: q 44 TYR cc_start: 0.8859 (m-10) cc_final: 0.8545 (m-10) REVERT: q 80 ASN cc_start: 0.9072 (t0) cc_final: 0.8841 (t0) REVERT: q 105 PHE cc_start: 0.8490 (t80) cc_final: 0.7742 (t80) REVERT: r 6 GLN cc_start: 0.8251 (mp10) cc_final: 0.7986 (mp10) REVERT: r 22 LEU cc_start: 0.9156 (pp) cc_final: 0.8808 (pp) REVERT: r 76 LYS cc_start: 0.8758 (mttt) cc_final: 0.8532 (mtpm) REVERT: s 1 MET cc_start: 0.7764 (tmm) cc_final: 0.7527 (tmm) REVERT: s 2 GLU cc_start: 0.8215 (mp0) cc_final: 0.7955 (mp0) REVERT: s 18 ARG cc_start: 0.8557 (mtt180) cc_final: 0.8330 (mtt180) REVERT: s 49 LYS cc_start: 0.8731 (ttmm) cc_final: 0.8344 (tppt) REVERT: s 67 ASP cc_start: 0.9071 (OUTLIER) cc_final: 0.8558 (p0) REVERT: s 100 THR cc_start: 0.8651 (OUTLIER) cc_final: 0.8440 (t) REVERT: t 15 HIS cc_start: 0.8896 (t-90) cc_final: 0.8554 (t-90) REVERT: t 48 GLN cc_start: 0.8239 (mm110) cc_final: 0.7879 (mm110) REVERT: u 6 ARG cc_start: 0.9157 (ttt90) cc_final: 0.8513 (tpt170) REVERT: v 50 MET cc_start: 0.8446 (tpp) cc_final: 0.7959 (tpt) REVERT: v 79 ARG cc_start: 0.8979 (mtt90) cc_final: 0.8737 (mtp85) REVERT: w 25 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7079 (mt-10) REVERT: w 71 LYS cc_start: 0.8408 (mtmt) cc_final: 0.8143 (pttt) REVERT: x 16 ASN cc_start: 0.8658 (t0) cc_final: 0.8212 (m-40) REVERT: x 36 ARG cc_start: 0.8165 (ttm170) cc_final: 0.7924 (ttt180) REVERT: x 53 LYS cc_start: 0.8437 (ttpp) cc_final: 0.8100 (tptp) REVERT: x 55 MET cc_start: 0.8486 (mmm) cc_final: 0.8061 (mmm) REVERT: x 75 GLU cc_start: 0.7859 (mp0) cc_final: 0.7565 (mp0) REVERT: y 12 GLU cc_start: 0.7527 (tp30) cc_final: 0.7135 (tp30) REVERT: y 24 GLU cc_start: 0.8583 (tp30) cc_final: 0.8342 (tp30) REVERT: y 25 GLN cc_start: 0.8656 (tp-100) cc_final: 0.8336 (tm-30) REVERT: y 30 MET cc_start: 0.8153 (ptm) cc_final: 0.7673 (ppp) REVERT: y 31 GLN cc_start: 0.8542 (tt0) cc_final: 0.8237 (tt0) REVERT: y 38 GLN cc_start: 0.8834 (tp40) cc_final: 0.8386 (tp-100) REVERT: y 45 GLN cc_start: 0.8674 (pt0) cc_final: 0.8243 (mp10) REVERT: y 59 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7788 (tm-30) REVERT: z 46 MET cc_start: 0.8464 (mtt) cc_final: 0.8176 (mtp) REVERT: B 18 HIS cc_start: 0.7820 (m-70) cc_final: 0.7269 (m-70) REVERT: B 36 LYS cc_start: 0.9268 (mmtp) cc_final: 0.8836 (mmmt) REVERT: C 36 LYS cc_start: 0.8461 (ttmt) cc_final: 0.8233 (ttmm) REVERT: C 49 LYS cc_start: 0.8675 (mttt) cc_final: 0.8376 (mttp) REVERT: E 14 LYS cc_start: 0.7915 (mtpt) cc_final: 0.7555 (mtpt) REVERT: F 1 MET cc_start: 0.7122 (mtm) cc_final: 0.6326 (mtm) REVERT: G 18 GLN cc_start: 0.9076 (mt0) cc_final: 0.8628 (mt0) REVERT: G 25 LYS cc_start: 0.8655 (mtmt) cc_final: 0.7995 (tptm) REVERT: G 90 PHE cc_start: 0.8782 (p90) cc_final: 0.8394 (p90) REVERT: G 108 GLN cc_start: 0.9314 (mt0) cc_final: 0.9049 (mp10) REVERT: G 164 ASP cc_start: 0.6480 (t0) cc_final: 0.5675 (t0) REVERT: G 167 HIS cc_start: 0.8469 (t70) cc_final: 0.7854 (t-170) REVERT: G 168 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8133 (mp0) REVERT: G 207 ARG cc_start: 0.8116 (ptt90) cc_final: 0.7640 (ptt-90) REVERT: H 40 GLN cc_start: 0.9329 (tt0) cc_final: 0.8897 (pt0) REVERT: H 57 GLU cc_start: 0.8952 (OUTLIER) cc_final: 0.8618 (mm-30) REVERT: H 169 GLU cc_start: 0.8549 (tm-30) cc_final: 0.8030 (tm-30) REVERT: I 34 GLU cc_start: 0.6584 (OUTLIER) cc_final: 0.6272 (mp0) REVERT: I 68 GLU cc_start: 0.8609 (tp30) cc_final: 0.8175 (tp30) REVERT: I 74 TYR cc_start: 0.8794 (m-80) cc_final: 0.8141 (m-80) REVERT: I 80 ARG cc_start: 0.8674 (ttp80) cc_final: 0.8294 (ttp80) REVERT: I 81 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8570 (tt) REVERT: I 120 LYS cc_start: 0.7053 (mttt) cc_final: 0.6481 (pttm) REVERT: I 140 ASP cc_start: 0.7249 (m-30) cc_final: 0.6655 (m-30) REVERT: I 177 MET cc_start: 0.7611 (mtt) cc_final: 0.7279 (mtt) REVERT: J 18 ASN cc_start: 0.7494 (t0) cc_final: 0.7156 (t0) REVERT: J 19 ARG cc_start: 0.8375 (ptt180) cc_final: 0.7771 (ptp90) REVERT: J 77 ASN cc_start: 0.8770 (t0) cc_final: 0.8436 (t0) REVERT: J 96 GLN cc_start: 0.8636 (mm-40) cc_final: 0.8042 (mm110) REVERT: J 97 PRO cc_start: 0.9044 (Cg_endo) cc_final: 0.8623 (Cg_exo) REVERT: J 121 ASN cc_start: 0.9043 (m-40) cc_final: 0.8687 (m-40) REVERT: J 146 MET cc_start: 0.8178 (tpp) cc_final: 0.7349 (tpp) REVERT: K 44 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.8167 (ttm110) REVERT: K 90 MET cc_start: 0.8225 (mtm) cc_final: 0.7645 (mtt) REVERT: K 98 GLU cc_start: 0.7986 (mm-30) cc_final: 0.6887 (mp0) REVERT: L 75 LYS cc_start: 0.6887 (tmmt) cc_final: 0.6161 (tmmt) REVERT: L 102 TRP cc_start: 0.8942 (m-10) cc_final: 0.7874 (m-10) REVERT: L 142 ARG cc_start: 0.9305 (mpt-90) cc_final: 0.8394 (mtt90) REVERT: M 41 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8528 (mt-10) REVERT: M 51 GLU cc_start: 0.7151 (mp0) cc_final: 0.6708 (mp0) REVERT: M 110 MET cc_start: 0.7460 (ptt) cc_final: 0.6808 (ptt) REVERT: N 35 GLU cc_start: 0.8249 (tp30) cc_final: 0.7713 (mm-30) REVERT: N 49 GLN cc_start: 0.7965 (mt0) cc_final: 0.7760 (mt0) REVERT: N 105 ARG cc_start: 0.8073 (tpt90) cc_final: 0.7846 (tpt90) REVERT: P 118 ASN cc_start: 0.8157 (m110) cc_final: 0.7710 (m-40) REVERT: P 121 ARG cc_start: 0.8421 (ttt-90) cc_final: 0.8093 (mmm160) REVERT: P 127 ARG cc_start: 0.8127 (mmm-85) cc_final: 0.7704 (mmm-85) REVERT: Q 2 THR cc_start: 0.8171 (m) cc_final: 0.7311 (p) REVERT: Q 5 GLN cc_start: 0.8686 (mt0) cc_final: 0.8370 (mt0) REVERT: Q 42 LYS cc_start: 0.7983 (ptmt) cc_final: 0.7612 (mttt) REVERT: R 12 LYS cc_start: 0.7816 (mtpt) cc_final: 0.7459 (ptmt) REVERT: R 70 ARG cc_start: 0.7868 (ptp90) cc_final: 0.7519 (ptp-170) REVERT: R 80 MET cc_start: 0.7849 (tmm) cc_final: 0.7053 (tmm) REVERT: S 18 LYS cc_start: 0.8356 (tttm) cc_final: 0.8132 (tmtt) REVERT: S 46 LYS cc_start: 0.9488 (tppt) cc_final: 0.9073 (tppt) REVERT: S 61 ASN cc_start: 0.9124 (t0) cc_final: 0.8738 (t0) REVERT: S 62 ARG cc_start: 0.7350 (OUTLIER) cc_final: 0.6592 (mtp85) REVERT: S 70 HIS cc_start: 0.8456 (m90) cc_final: 0.8202 (m170) REVERT: T 46 LYS cc_start: 0.8783 (mmmt) cc_final: 0.8150 (mppt) REVERT: T 82 GLU cc_start: 0.8579 (tp30) cc_final: 0.8346 (tp30) REVERT: U 12 LYS cc_start: 0.7788 (ttpt) cc_final: 0.7559 (tttt) REVERT: U 14 ARG cc_start: 0.8102 (mmt180) cc_final: 0.7838 (mmt180) REVERT: U 16 PHE cc_start: 0.8505 (t80) cc_final: 0.8204 (t80) REVERT: U 17 TYR cc_start: 0.8760 (m-80) cc_final: 0.8300 (m-80) REVERT: U 26 ASN cc_start: 0.8471 (m110) cc_final: 0.7533 (m110) REVERT: U 32 PHE cc_start: 0.9057 (p90) cc_final: 0.8761 (p90) REVERT: U 51 ARG cc_start: 0.7314 (mtm-85) cc_final: 0.7039 (mtm-85) REVERT: U 56 ARG cc_start: 0.9024 (mmm160) cc_final: 0.8283 (mmm160) REVERT: U 63 GLN cc_start: 0.8082 (tp40) cc_final: 0.7539 (tp40) REVERT: V 17 GLU cc_start: 0.8774 (tm-30) cc_final: 0.8232 (tm-30) REVERT: V 20 ILE cc_start: 0.8313 (tp) cc_final: 0.7914 (pt) REVERT: V 64 ARG cc_start: 0.8198 (ttp-110) cc_final: 0.7687 (ttt-90) REVERT: W 47 ARG cc_start: 0.8683 (mmt-90) cc_final: 0.8322 (mpt180) REVERT: W 49 LYS cc_start: 0.8161 (ttpp) cc_final: 0.7387 (ttmm) REVERT: W 53 GLN cc_start: 0.8968 (mt0) cc_final: 0.8509 (mt0) REVERT: W 69 TYR cc_start: 0.8113 (OUTLIER) cc_final: 0.7660 (m-10) REVERT: X 17 LYS cc_start: 0.8386 (mtpp) cc_final: 0.8171 (mttp) REVERT: X 33 TRP cc_start: 0.8539 (m-90) cc_final: 0.8152 (m-10) REVERT: Y 18 LYS cc_start: 0.9428 (tptp) cc_final: 0.9207 (tptm) REVERT: Y 20 ASN cc_start: 0.8966 (m110) cc_final: 0.8569 (p0) REVERT: Y 28 ARG cc_start: 0.8527 (mtt180) cc_final: 0.7963 (mtm180) REVERT: Y 30 PHE cc_start: 0.8890 (m-80) cc_final: 0.8562 (m-80) REVERT: Y 48 LYS cc_start: 0.9201 (pttm) cc_final: 0.8721 (ptmm) REVERT: Y 54 GLN cc_start: 0.8821 (tt0) cc_final: 0.8358 (tt0) REVERT: Y 69 ASN cc_start: 0.8774 (t0) cc_final: 0.8317 (t0) REVERT: Y 78 LEU cc_start: 0.9657 (mt) cc_final: 0.9334 (mt) REVERT: Z 48 LYS cc_start: 0.7687 (mmtt) cc_final: 0.6763 (mmtt) outliers start: 387 outliers final: 341 residues processed: 2002 average time/residue: 1.3895 time to fit residues: 4780.0823 Evaluate side-chains 2168 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 1807 time to evaluate : 6.392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 24 HIS Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 97 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 195 GLN Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 153 ILE Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 24 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU 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 54 LEU Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 100 THR Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 77 SER Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 19 THR Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 135 MET Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 45 GLU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 205 LYS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 56 ARG Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 23 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 946 optimal weight: 50.0000 chunk 623 optimal weight: 20.0000 chunk 1003 optimal weight: 10.0000 chunk 612 optimal weight: 10.0000 chunk 476 optimal weight: 6.9990 chunk 697 optimal weight: 20.0000 chunk 1053 optimal weight: 10.0000 chunk 969 optimal weight: 10.0000 chunk 838 optimal weight: 40.0000 chunk 87 optimal weight: 9.9990 chunk 647 optimal weight: 10.0000 overall best weight: 9.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 24 HIS b 162 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 11 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS u 52 ASN ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 42 ASN M 20 ASN N 24 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.5176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.128 163217 Z= 0.478 Angle : 0.836 17.541 244200 Z= 0.419 Chirality : 0.045 0.369 31236 Planarity : 0.007 0.157 13083 Dihedral : 23.748 179.307 81773 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 26.63 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.62 % Favored : 88.21 % Rotamer: Outliers : 8.27 % Allowed : 28.68 % Favored : 63.05 % 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: -2.55 (0.10), residues: 5919 helix: -0.70 (0.11), residues: 1896 sheet: -1.83 (0.16), residues: 994 loop : -2.32 (0.11), residues: 3029 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP I 169 HIS 0.036 0.002 HIS t 70 PHE 0.044 0.003 PHE b 29 TYR 0.034 0.003 TYR V 33 ARG 0.016 0.001 ARG h 42 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2227 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 1821 time to evaluate : 6.285 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: b 29 PHE cc_start: 0.8022 (t80) cc_final: 0.7649 (t80) REVERT: b 175 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8053 (mt) REVERT: b 196 ASN cc_start: 0.8583 (t0) cc_final: 0.8068 (t0) REVERT: c 1 MET cc_start: 0.5288 (ptm) cc_final: 0.4793 (mpp) REVERT: c 36 GLN cc_start: 0.8318 (OUTLIER) cc_final: 0.7848 (tm-30) REVERT: d 30 GLN cc_start: 0.8878 (OUTLIER) cc_final: 0.8545 (tt0) REVERT: d 111 GLU cc_start: 0.9222 (OUTLIER) cc_final: 0.8944 (tm-30) REVERT: d 136 GLN cc_start: 0.8388 (tp40) cc_final: 0.8179 (tp-100) REVERT: d 181 ILE cc_start: 0.9415 (OUTLIER) cc_final: 0.9065 (tp) REVERT: e 31 GLU cc_start: 0.7882 (tt0) cc_final: 0.7404 (tt0) REVERT: e 55 ASP cc_start: 0.7691 (m-30) cc_final: 0.7250 (m-30) REVERT: e 89 THR cc_start: 0.8574 (m) cc_final: 0.8089 (t) REVERT: e 95 MET cc_start: 0.8449 (ptm) cc_final: 0.8178 (ptm) REVERT: e 99 PHE cc_start: 0.9316 (t80) cc_final: 0.8778 (t80) REVERT: e 119 LYS cc_start: 0.9068 (mptt) cc_final: 0.8228 (tptm) REVERT: e 121 PHE cc_start: 0.8822 (m-80) cc_final: 0.8081 (m-80) REVERT: e 154 THR cc_start: 0.9149 (m) cc_final: 0.8564 (p) REVERT: e 172 PHE cc_start: 0.8968 (m-80) cc_final: 0.8665 (m-80) REVERT: f 5 LYS cc_start: 0.8825 (mtmt) cc_final: 0.8553 (mtmm) REVERT: f 120 ILE cc_start: 0.9101 (mp) cc_final: 0.8868 (tt) REVERT: f 150 TYR cc_start: 0.8911 (m-80) cc_final: 0.8512 (m-80) REVERT: g 25 TYR cc_start: 0.8830 (t80) cc_final: 0.8619 (t80) REVERT: g 43 ASN cc_start: 0.8302 (m110) cc_final: 0.8082 (m110) REVERT: g 60 GLU cc_start: 0.8652 (OUTLIER) cc_final: 0.7051 (tp30) REVERT: g 72 ILE cc_start: 0.7536 (OUTLIER) cc_final: 0.7294 (mm) REVERT: h 1 MET cc_start: 0.3089 (mtt) cc_final: 0.2822 (mtt) REVERT: h 38 MET cc_start: -0.1477 (mmm) cc_final: -0.2158 (mmt) REVERT: i 16 MET cc_start: 0.7561 (tmm) cc_final: 0.7230 (tmm) REVERT: i 116 MET cc_start: 0.5223 (tpt) cc_final: 0.3437 (tpt) REVERT: i 117 THR cc_start: 0.2682 (OUTLIER) cc_final: 0.1284 (t) REVERT: j 69 ARG cc_start: 0.8763 (OUTLIER) cc_final: 0.7651 (ttm-80) REVERT: j 76 HIS cc_start: 0.9136 (OUTLIER) cc_final: 0.8681 (p-80) REVERT: j 96 ARG cc_start: 0.7797 (tpt-90) cc_final: 0.7368 (tpt90) REVERT: j 98 GLU cc_start: 0.8543 (mt-10) cc_final: 0.7968 (mp0) REVERT: j 108 MET cc_start: 0.9305 (mtt) cc_final: 0.8874 (mtp) REVERT: j 121 LYS cc_start: 0.9391 (OUTLIER) cc_final: 0.9144 (mmtp) REVERT: k 20 MET cc_start: 0.7795 (tpt) cc_final: 0.7572 (tpt) REVERT: k 73 ASP cc_start: 0.9371 (p0) cc_final: 0.9023 (p0) REVERT: l 14 LYS cc_start: 0.8704 (tppt) cc_final: 0.8163 (tptp) REVERT: l 19 LEU cc_start: 0.8941 (mp) cc_final: 0.8706 (mp) REVERT: l 78 ARG cc_start: 0.8521 (mtp180) cc_final: 0.7797 (ptp-170) REVERT: m 64 TRP cc_start: 0.8994 (m-90) cc_final: 0.8753 (m-90) REVERT: m 97 GLN cc_start: 0.8332 (mt0) cc_final: 0.7829 (mt0) REVERT: m 100 LYS cc_start: 0.8856 (tttp) cc_final: 0.8350 (tppt) REVERT: m 104 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7264 (mt-10) REVERT: m 106 ASP cc_start: 0.8920 (m-30) cc_final: 0.8572 (m-30) REVERT: m 111 GLU cc_start: 0.8552 (tp30) cc_final: 0.7432 (mm-30) REVERT: m 112 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.7876 (tt) REVERT: m 115 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7226 (mp0) REVERT: m 127 LYS cc_start: 0.8244 (ttpp) cc_final: 0.7886 (tppt) REVERT: n 99 LYS cc_start: 0.9434 (mppt) cc_final: 0.9189 (mttt) REVERT: n 114 GLU cc_start: 0.8253 (pm20) cc_final: 0.7865 (pm20) REVERT: o 17 LYS cc_start: 0.9516 (tppp) cc_final: 0.9249 (tppp) REVERT: p 6 GLN cc_start: 0.7885 (pt0) cc_final: 0.7621 (tm-30) REVERT: p 10 GLU cc_start: 0.7914 (pm20) cc_final: 0.7707 (pm20) REVERT: p 13 LYS cc_start: 0.8706 (ptpt) cc_final: 0.7530 (ttmt) REVERT: p 43 GLU cc_start: 0.8414 (tp30) cc_final: 0.8071 (tp30) REVERT: q 4 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.8547 (mmmt) REVERT: q 44 TYR cc_start: 0.8879 (m-10) cc_final: 0.8569 (m-10) REVERT: q 80 ASN cc_start: 0.9110 (t0) cc_final: 0.8872 (t0) REVERT: q 105 PHE cc_start: 0.8557 (t80) cc_final: 0.7824 (t80) REVERT: r 6 GLN cc_start: 0.8263 (mp10) cc_final: 0.8017 (mp10) REVERT: r 22 LEU cc_start: 0.9143 (pp) cc_final: 0.8794 (pp) REVERT: r 76 LYS cc_start: 0.8837 (mttt) cc_final: 0.8573 (mttm) REVERT: s 1 MET cc_start: 0.7815 (tmm) cc_final: 0.7386 (tmm) REVERT: s 18 ARG cc_start: 0.8428 (mtt180) cc_final: 0.8225 (mtt180) REVERT: s 67 ASP cc_start: 0.9050 (OUTLIER) cc_final: 0.8669 (p0) REVERT: t 15 HIS cc_start: 0.8934 (t-90) cc_final: 0.8569 (t-90) REVERT: t 48 GLN cc_start: 0.8177 (mm110) cc_final: 0.7803 (mm110) REVERT: u 6 ARG cc_start: 0.9133 (ttt90) cc_final: 0.8475 (ttt180) REVERT: v 31 TYR cc_start: 0.8084 (p90) cc_final: 0.7581 (p90) REVERT: v 50 MET cc_start: 0.8578 (tpp) cc_final: 0.8171 (tpt) REVERT: w 25 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7035 (mt-10) REVERT: w 37 ARG cc_start: 0.8355 (tpp-160) cc_final: 0.8004 (tpp-160) REVERT: w 74 LYS cc_start: 0.8736 (mmtt) cc_final: 0.8455 (mmtt) REVERT: x 16 ASN cc_start: 0.8709 (t0) cc_final: 0.8258 (m-40) REVERT: x 36 ARG cc_start: 0.8180 (ttm170) cc_final: 0.7902 (ttt180) REVERT: x 53 LYS cc_start: 0.8501 (ttpp) cc_final: 0.8148 (tptp) REVERT: x 55 MET cc_start: 0.8541 (mmm) cc_final: 0.8137 (mmm) REVERT: x 75 GLU cc_start: 0.7871 (mp0) cc_final: 0.7572 (mp0) REVERT: y 12 GLU cc_start: 0.7673 (tp30) cc_final: 0.7459 (tp30) REVERT: y 25 GLN cc_start: 0.8767 (tp-100) cc_final: 0.8388 (tm-30) REVERT: y 30 MET cc_start: 0.8173 (ptm) cc_final: 0.7711 (ppp) REVERT: y 31 GLN cc_start: 0.8597 (tt0) cc_final: 0.8262 (tt0) REVERT: y 38 GLN cc_start: 0.8879 (tp40) cc_final: 0.8446 (tp-100) REVERT: y 45 GLN cc_start: 0.8675 (pt0) cc_final: 0.8204 (mp10) REVERT: z 46 MET cc_start: 0.8466 (mtt) cc_final: 0.8195 (mtp) REVERT: B 18 HIS cc_start: 0.7834 (m-70) cc_final: 0.7243 (m-70) REVERT: B 36 LYS cc_start: 0.9293 (mmtp) cc_final: 0.8882 (mmmt) REVERT: C 36 LYS cc_start: 0.8487 (ttmt) cc_final: 0.8217 (ttmm) REVERT: C 49 LYS cc_start: 0.8648 (mttt) cc_final: 0.8332 (mttp) REVERT: E 14 LYS cc_start: 0.7952 (mtpt) cc_final: 0.7694 (mtpt) REVERT: F 1 MET cc_start: 0.7059 (mtm) cc_final: 0.6388 (mtm) REVERT: G 18 GLN cc_start: 0.9103 (mt0) cc_final: 0.8484 (mt0) REVERT: G 21 TYR cc_start: 0.8659 (m-80) cc_final: 0.7483 (m-80) REVERT: G 25 LYS cc_start: 0.8747 (mtmt) cc_final: 0.8030 (tptm) REVERT: G 31 PHE cc_start: 0.9064 (t80) cc_final: 0.8544 (m-80) REVERT: G 90 PHE cc_start: 0.8745 (p90) cc_final: 0.8469 (p90) REVERT: G 108 GLN cc_start: 0.9417 (mt0) cc_final: 0.9140 (mp10) REVERT: G 164 ASP cc_start: 0.6567 (t0) cc_final: 0.5716 (t0) REVERT: G 167 HIS cc_start: 0.8397 (t70) cc_final: 0.7761 (t-170) REVERT: G 168 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8174 (mp0) REVERT: G 207 ARG cc_start: 0.8111 (ptt90) cc_final: 0.7568 (ptt-90) REVERT: H 40 GLN cc_start: 0.9348 (tt0) cc_final: 0.8892 (pt0) REVERT: H 57 GLU cc_start: 0.8994 (OUTLIER) cc_final: 0.8614 (mm-30) REVERT: H 169 GLU cc_start: 0.8537 (tm-30) cc_final: 0.7988 (tm-30) REVERT: I 34 GLU cc_start: 0.6584 (OUTLIER) cc_final: 0.6332 (mp0) REVERT: I 68 GLU cc_start: 0.8855 (tp30) cc_final: 0.8383 (tp30) REVERT: I 74 TYR cc_start: 0.8858 (m-80) cc_final: 0.8194 (m-80) REVERT: I 80 ARG cc_start: 0.8666 (ttp80) cc_final: 0.8309 (ttp80) REVERT: I 81 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8543 (tt) REVERT: I 120 LYS cc_start: 0.7069 (mttt) cc_final: 0.6466 (pttm) REVERT: I 140 ASP cc_start: 0.7301 (m-30) cc_final: 0.6720 (m-30) REVERT: I 160 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8499 (mm) REVERT: I 169 TRP cc_start: 0.8003 (p90) cc_final: 0.7414 (p90) REVERT: I 177 MET cc_start: 0.7689 (mtt) cc_final: 0.7393 (mtt) REVERT: J 19 ARG cc_start: 0.8425 (ptt180) cc_final: 0.7863 (ptp90) REVERT: J 77 ASN cc_start: 0.8697 (t0) cc_final: 0.8333 (t0) REVERT: J 96 GLN cc_start: 0.8554 (mm-40) cc_final: 0.8136 (mm110) REVERT: J 127 TYR cc_start: 0.8966 (OUTLIER) cc_final: 0.7976 (m-10) REVERT: J 146 MET cc_start: 0.8092 (tpp) cc_final: 0.7318 (tpp) REVERT: K 44 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8341 (ttm110) REVERT: K 90 MET cc_start: 0.8259 (mtm) cc_final: 0.7722 (mtt) REVERT: K 98 GLU cc_start: 0.8074 (mm-30) cc_final: 0.6777 (mp0) REVERT: L 4 ARG cc_start: 0.7697 (mmt180) cc_final: 0.7367 (mmt180) REVERT: L 75 LYS cc_start: 0.6907 (tmmt) cc_final: 0.6227 (tmmt) REVERT: L 102 TRP cc_start: 0.8915 (m-10) cc_final: 0.7796 (m-10) REVERT: L 142 ARG cc_start: 0.9293 (mpt-90) cc_final: 0.8318 (mtt90) REVERT: M 41 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8578 (mt-10) REVERT: M 57 GLU cc_start: 0.8591 (pt0) cc_final: 0.8058 (pm20) REVERT: M 79 ARG cc_start: 0.8678 (mtm110) cc_final: 0.8378 (mtm110) REVERT: M 110 MET cc_start: 0.7215 (ptt) cc_final: 0.6587 (ptt) REVERT: N 35 GLU cc_start: 0.8098 (tp30) cc_final: 0.7579 (mm-30) REVERT: P 118 ASN cc_start: 0.8157 (m110) cc_final: 0.7875 (m-40) REVERT: P 127 ARG cc_start: 0.8063 (mmm-85) cc_final: 0.7616 (mmm-85) REVERT: Q 2 THR cc_start: 0.8201 (m) cc_final: 0.7658 (p) REVERT: Q 42 LYS cc_start: 0.7980 (ptmt) cc_final: 0.7597 (mttt) REVERT: R 8 ILE cc_start: 0.7546 (OUTLIER) cc_final: 0.7174 (pt) REVERT: R 70 ARG cc_start: 0.7895 (ptp90) cc_final: 0.7546 (ptp-170) REVERT: R 77 LYS cc_start: 0.9294 (tttm) cc_final: 0.8752 (tptp) REVERT: R 80 MET cc_start: 0.7766 (tmm) cc_final: 0.7260 (tmm) REVERT: S 46 LYS cc_start: 0.9506 (tppt) cc_final: 0.9154 (tppt) REVERT: S 61 ASN cc_start: 0.9142 (t0) cc_final: 0.8828 (t0) REVERT: S 62 ARG cc_start: 0.7466 (OUTLIER) cc_final: 0.6645 (mtp85) REVERT: S 64 ARG cc_start: 0.8726 (mtp85) cc_final: 0.8389 (mmm-85) REVERT: S 70 HIS cc_start: 0.8512 (m90) cc_final: 0.8300 (m170) REVERT: T 46 LYS cc_start: 0.8851 (mmmt) cc_final: 0.8460 (mppt) REVERT: T 82 GLU cc_start: 0.8601 (tp30) cc_final: 0.8353 (tp30) REVERT: U 14 ARG cc_start: 0.8109 (mmt180) cc_final: 0.7774 (mmt180) REVERT: U 16 PHE cc_start: 0.8519 (t80) cc_final: 0.8174 (t80) REVERT: U 17 TYR cc_start: 0.8811 (m-80) cc_final: 0.8294 (m-80) REVERT: U 26 ASN cc_start: 0.8534 (m110) cc_final: 0.7652 (m110) REVERT: U 32 PHE cc_start: 0.9130 (p90) cc_final: 0.8848 (p90) REVERT: U 56 ARG cc_start: 0.9027 (mmm160) cc_final: 0.8402 (mmm160) REVERT: U 63 GLN cc_start: 0.8114 (tp40) cc_final: 0.7575 (tp40) REVERT: V 17 GLU cc_start: 0.8735 (tm-30) cc_final: 0.7991 (tm-30) REVERT: V 20 ILE cc_start: 0.8097 (tp) cc_final: 0.7676 (pt) REVERT: V 64 ARG cc_start: 0.8193 (ttp-110) cc_final: 0.7680 (ttt-90) REVERT: W 47 ARG cc_start: 0.8703 (mmt-90) cc_final: 0.8316 (mpt180) REVERT: W 49 LYS cc_start: 0.8238 (ttpp) cc_final: 0.7485 (ttmm) REVERT: W 53 GLN cc_start: 0.9004 (mt0) cc_final: 0.8578 (mt0) REVERT: W 69 TYR cc_start: 0.8030 (OUTLIER) cc_final: 0.6850 (m-10) REVERT: X 17 LYS cc_start: 0.8381 (mtpp) cc_final: 0.8171 (mttp) REVERT: X 31 ARG cc_start: 0.7783 (mtm110) cc_final: 0.7121 (mtp85) REVERT: X 33 TRP cc_start: 0.8552 (m-90) cc_final: 0.8121 (m-10) REVERT: Y 18 LYS cc_start: 0.9423 (tptp) cc_final: 0.9181 (tptm) REVERT: Y 20 ASN cc_start: 0.8975 (m110) cc_final: 0.8541 (p0) REVERT: Y 28 ARG cc_start: 0.8629 (mtt180) cc_final: 0.8095 (mtm180) REVERT: Y 30 PHE cc_start: 0.8884 (m-80) cc_final: 0.8537 (m-80) REVERT: Y 54 GLN cc_start: 0.8812 (tt0) cc_final: 0.8306 (tt0) REVERT: Y 69 ASN cc_start: 0.8401 (t160) cc_final: 0.8131 (t0) REVERT: Y 78 LEU cc_start: 0.9642 (mt) cc_final: 0.9283 (mt) REVERT: Z 48 LYS cc_start: 0.7719 (mmtt) cc_final: 0.6778 (mmtt) outliers start: 406 outliers final: 346 residues processed: 1997 average time/residue: 1.3464 time to fit residues: 4622.1170 Evaluate side-chains 2148 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1778 time to evaluate : 6.170 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 199 HIS Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 97 SER Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 43 THR Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 119 ILE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 195 GLN Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 11 ASN Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 51 TYR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 69 ARG Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 53 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 23 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 93 ASN Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 122 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 5 LYS Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 112 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 56 PHE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 70 HIS Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 42 LYS Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 3 THR Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 15 ASN Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain D residue 2 LYS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 19 THR Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 135 MET Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 45 GLU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 135 GLN Chi-restraints excluded: chain I residue 160 LEU Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 127 TYR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 44 ARG Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 33 TYR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 56 ARG Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain W residue 69 TYR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 38 ILE Chi-restraints excluded: chain Y residue 42 ASP Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 23 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 514 optimal weight: 6.9990 chunk 666 optimal weight: 10.0000 chunk 893 optimal weight: 10.0000 chunk 256 optimal weight: 7.9990 chunk 773 optimal weight: 10.0000 chunk 123 optimal weight: 9.9990 chunk 233 optimal weight: 0.9990 chunk 839 optimal weight: 50.0000 chunk 351 optimal weight: 20.0000 chunk 862 optimal weight: 7.9990 chunk 106 optimal weight: 20.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 GLN ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 102 HIS t 70 HIS ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 20 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 HIS ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.109844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3280 r_free = 0.3280 target = 0.084913 restraints weight = 420782.469| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.087055 restraints weight = 125503.103| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.088291 restraints weight = 64508.374| |-----------------------------------------------------------------------------| r_work (final): 0.3327 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3327 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3327 r_free = 0.3327 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3326 r_free = 0.3326 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3326 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8369 moved from start: 0.5187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.356 163217 Z= 0.450 Angle : 0.863 59.189 244200 Z= 0.445 Chirality : 0.044 1.062 31236 Planarity : 0.007 0.226 13083 Dihedral : 23.750 179.102 81771 Min Nonbonded Distance : 1.821 Molprobity Statistics. All-atom Clashscore : 27.88 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.79 % Favored : 88.02 % Rotamer: Outliers : 7.88 % Allowed : 29.50 % Favored : 62.62 % Cbeta Deviations : 0.07 % 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: -2.57 (0.10), residues: 5919 helix: -0.72 (0.11), residues: 1897 sheet: -1.84 (0.16), residues: 994 loop : -2.33 (0.11), residues: 3028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP I 169 HIS 0.372 0.004 HIS t 70 PHE 0.062 0.003 PHE R 62 TYR 0.093 0.003 TYR S 19 ARG 0.035 0.001 ARG Z 66 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59624.07 seconds wall clock time: 1032 minutes 34.59 seconds (61954.59 seconds total)