Starting phenix.real_space_refine on Wed Mar 27 04:55:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd7_21626/03_2024/6wd7_21626_updated.pdb" } resolution = 3.9 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= 0.115 sd= 0.865 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 4802 5.49 5 S 158 5.16 5 C 75917 2.51 5 N 28075 2.21 5 O 41935 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 34": "OE1" <-> "OE2" Residue "b ASP 71": "OD1" <-> "OD2" Residue "b ASP 83": "OD1" <-> "OD2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b GLU 144": "OE1" <-> "OE2" Residue "b GLU 184": "OE1" <-> "OE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ASP 18": "OD1" <-> "OD2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ASP 108": "OD1" <-> "OD2" Residue "c ASP 131": "OD1" <-> "OD2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ASP 176": "OD1" <-> "OD2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ASP 91": "OD1" <-> "OD2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d GLU 155": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "e PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ASP 141": "OD1" <-> "OD2" Residue "e ASP 143": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 55": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g GLU 109": "OE1" <-> "OE2" Residue "g GLU 114": "OE1" <-> "OE2" Residue "h ASP 36": "OD1" <-> "OD2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 74": "OD1" <-> "OD2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i GLU 107": "OE1" <-> "OE2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ASP 91": "OD1" <-> "OD2" Residue "l GLU 106": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m GLU 75": "OE1" <-> "OE2" Residue "m GLU 90": "OE1" <-> "OE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 32": "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 ARG 96": "NH1" <-> "NH2" Residue "n GLU 114": "OE1" <-> "OE2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o GLU 80": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p GLU 8": "OE1" <-> "OE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p GLU 33": "OE1" <-> "OE2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q GLU 88": "OE1" <-> "OE2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 31": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 34": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "u GLU 100": "OE1" <-> "OE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "w GLU 13": "OE1" <-> "OE2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w ASP 52": "OD1" <-> "OD2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 69": "OE1" <-> "OE2" Residue "y GLU 13": "OE1" <-> "OE2" Residue "y GLU 17": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "y GLU 59": "OE1" <-> "OE2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "z GLU 57": "OE1" <-> "OE2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 34": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" 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 ASP 7": "OD1" <-> "OD2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G GLU 51": "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 ASP 166": "OD1" <-> "OD2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 92": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "I TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I GLU 68": "OE1" <-> "OE2" Residue "I GLU 94": "OE1" <-> "OE2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 144": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K GLU 75": "OE1" <-> "OE2" Residue "K PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L ASP 125": "OD1" <-> "OD2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M GLU 42": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "N GLU 41": "OE1" <-> "OE2" Residue "N GLU 91": "OE1" <-> "OE2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R GLU 65": "OE1" <-> "OE2" Residue "R ASP 67": "OD1" <-> "OD2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S GLU 25": "OE1" <-> "OE2" Residue "T GLU 82": "OE1" <-> "OE2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 53": "OD1" <-> "OD2" Residue "V GLU 62": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "X PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 42": "OD1" <-> "OD2" Residue "Z GLU 43": "OE1" <-> "OE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ASP 16": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 179": "OD1" <-> "OD2" Residue "8 TYR 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 370": "OD1" <-> "OD2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 150887 Number of models: 1 Model: "" Number of chains: 60 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 210, 'rna2p_pyr': 93, 'rna3p_pur': 1464, 'rna3p_pyr': 1136} 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': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 10, 'rna3p': 66} 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: 1597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 1597 Classifications: {'RNA': 75} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 10, 'rna3p': 64} Chain: "8" Number of atoms: 698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 698 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 5, 'TRANS': 83} Chain breaks: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Time building chain proxies: 59.55, per 1000 atoms: 0.39 Number of scatterers: 150887 At special positions: 0 Unit cell: (279.93, 267.933, 241.273, 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 158 16.00 P 4802 15.00 O 41935 8.00 N 28075 7.00 C 75917 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: 62.38 Conformation dependent library (CDL) restraints added in 7.2 seconds 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11232 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 68 sheets defined 38.2% alpha, 17.7% beta 1231 base pairs and 2965 stacking pairs defined. Time for finding SS restraints: 73.58 Creating SS restraints... Processing helix chain 'b' and resid 10 through 16 removed outlier: 7.868A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 10 through 16' Processing helix chain 'b' and resid 29 through 34 removed outlier: 3.719A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.247A 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: 4.243A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 3.818A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.657A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ASN b 225 " --> pdb=" O GLY b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 225' Processing helix chain 'b' and resid 259 through 267 removed outlier: 6.057A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'b' and resid 196 through 201 removed outlier: 4.401A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.567A pdb=" N GLY c 66 " --> pdb=" O LYS c 62 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.069A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 41 removed outlier: 3.714A pdb=" N VAL d 28 " --> pdb=" O ASN d 24 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA d 34 " --> pdb=" O GLN d 30 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 6.832A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.564A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 4.180A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 4.444A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 184 removed outlier: 3.823A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE d 181 " --> pdb=" O PRO d 177 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ASP d 184 " --> pdb=" O LEU d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.658A pdb=" N GLU d 197 " --> pdb=" O VAL d 193 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU d 198 " --> pdb=" O LYS d 194 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N MET d 199 " --> pdb=" O GLN d 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.514A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASP e 9 " --> pdb=" O ASP e 5 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 4.042A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 61 removed outlier: 4.848A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 109 removed outlier: 3.635A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE e 99 " --> pdb=" O MET e 95 " (cutoff:3.500A) removed outlier: 5.150A 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: 3.868A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 1 through 7 removed outlier: 3.663A 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: 3.592A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.637A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLY f 141 " --> pdb=" O LYS f 137 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 28 removed outlier: 3.506A pdb=" N ALA g 26 " --> pdb=" O LYS g 22 " (cutoff:3.500A) Processing helix chain 'g' and resid 29 through 34 removed outlier: 3.530A pdb=" N GLN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY g 34 " --> pdb=" O LEU g 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 29 through 34' Processing helix chain 'g' and resid 40 through 50 Processing helix chain 'g' and resid 53 through 72 removed outlier: 5.517A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU g 70 " --> pdb=" O ASN g 66 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.279A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALA g 106 " --> pdb=" O ALA g 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.671A pdb=" N GLN h 9 " --> pdb=" O LEU h 5 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.968A pdb=" N LYS h 37 " --> pdb=" O VAL h 33 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N MET h 38 " --> pdb=" O THR h 34 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.560A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.459A 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 93 through 106 removed outlier: 4.768A pdb=" N LYS h 97 " --> pdb=" O ALA h 93 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 78 removed outlier: 3.918A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.224A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 29 removed outlier: 5.462A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 46 removed outlier: 3.709A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.645A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 103 through 114 removed outlier: 3.572A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.950A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 37 removed outlier: 3.641A pdb=" N ARG j 35 " --> pdb=" O GLU j 31 " (cutoff:3.500A) Processing helix chain 'j' and resid 88 through 96 removed outlier: 3.586A pdb=" N ALA j 94 " --> pdb=" O GLU j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.479A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.783A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.306A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 37 through 42 removed outlier: 3.596A pdb=" N ARG l 41 " --> pdb=" O GLY l 37 " (cutoff:3.500A) removed outlier: 5.287A 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 removed outlier: 3.548A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 4.190A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 6.016A 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: 4.410A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) Processing helix chain 'l' and resid 91 through 99 removed outlier: 4.518A pdb=" N LEU l 95 " --> pdb=" O ASP l 91 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYS l 96 " --> pdb=" O LEU l 92 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.582A pdb=" N ARG l 132 " --> pdb=" O THR l 128 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA l 138 " --> pdb=" O ALA l 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.623A pdb=" N ILE m 46 " --> pdb=" O THR m 42 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.594A pdb=" N ARG m 114 " --> pdb=" O GLU m 110 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.706A 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: 3.582A pdb=" N PHE n 21 " --> pdb=" O ARG n 17 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLY n 26 " --> pdb=" O ARG n 22 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 58 removed outlier: 3.633A pdb=" N GLU n 43 " --> pdb=" O PRO n 39 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.663A pdb=" N LEU n 54 " --> pdb=" O PRO n 50 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA n 55 " --> pdb=" O LEU n 51 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.352A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG n 71 " --> pdb=" O PHE n 67 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 82 removed outlier: 3.733A pdb=" N LYS n 78 " --> pdb=" O GLU n 74 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU n 79 " --> pdb=" O ILE n 75 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 89 removed outlier: 3.741A pdb=" N PHE n 87 " --> pdb=" O LEU n 83 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER n 89 " --> pdb=" O PRO n 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 20 removed outlier: 3.525A pdb=" N ILE o 8 " --> pdb=" O LYS o 4 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.426A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.692A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 Processing helix chain 'p' and resid 1 through 13 removed outlier: 3.870A pdb=" N GLN p 6 " --> pdb=" O ASN p 2 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 3.703A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 98 through 103' Processing helix chain 'q' and resid 6 through 21 removed outlier: 4.177A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 3.520A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 72 removed outlier: 4.045A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN q 58 " --> pdb=" O ARG q 54 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.515A pdb=" N ALA q 98 " --> pdb=" O LEU q 94 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL q 99 " --> pdb=" O ALA q 95 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE q 100 " --> pdb=" O ASP q 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP q 101 " --> pdb=" O ILE q 97 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 removed outlier: 3.823A pdb=" N LYS q 111 " --> pdb=" O ALA q 107 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 25 removed outlier: 3.585A pdb=" N ASP s 22 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.579A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.534A pdb=" N SER s 53 " --> pdb=" O LYS s 49 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 4.094A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 27 removed outlier: 3.536A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.555A pdb=" N ALA t 45 " --> pdb=" O ALA t 41 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN t 48 " --> pdb=" O LYS t 44 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.763A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.937A 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: 3.563A pdb=" N ARG v 19 " --> pdb=" O GLY v 15 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 4.282A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.566A pdb=" N VAL x 57 " --> pdb=" O LYS x 53 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 7 removed outlier: 4.577A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.530A pdb=" N LEU y 21 " --> pdb=" O GLU y 17 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 61 removed outlier: 4.382A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN y 58 " --> pdb=" O LYS y 54 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.607A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 5.630A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 30 Proline residue: C 30 - end of helix Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 24 removed outlier: 3.746A pdb=" N ALA D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 38 removed outlier: 3.586A pdb=" N GLY D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.747A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.744A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 4.156A 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: 4.565A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'F' and resid 30 through 35 removed outlier: 3.689A pdb=" N LYS F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 5.384A 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: 3.538A pdb=" N LYS G 10 " --> pdb=" O ARG G 6 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA G 11 " --> pdb=" O ASP G 7 " (cutoff:3.500A) Processing helix chain 'G' and resid 26 through 31 removed outlier: 3.611A pdb=" N ILE G 30 " --> pdb=" O MET G 26 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N PHE G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 26 through 31' Processing helix chain 'G' and resid 43 through 63 Proline residue: G 47 - end of helix removed outlier: 3.890A pdb=" N ASN G 50 " --> pdb=" O VAL G 46 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLU G 51 " --> pdb=" O PRO G 47 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ALA G 52 " --> pdb=" O MET G 48 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 87 removed outlier: 5.159A pdb=" N GLU G 77 " --> pdb=" O ARG G 73 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ALA G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N SER G 85 " --> pdb=" O ASP G 81 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 5.570A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER G 120 " --> pdb=" O LEU G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.898A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.912A 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 148 Processing helix chain 'G' and resid 149 through 154 removed outlier: 4.424A pdb=" N MET G 153 " --> pdb=" O GLY G 149 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLY G 154 " --> pdb=" O ILE G 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 149 through 154' Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.518A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.776A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 12 removed outlier: 3.523A pdb=" N ILE H 9 " --> pdb=" O HIS H 5 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 5 through 12' Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.583A pdb=" N LEU H 42 " --> pdb=" O VAL H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.559A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP H 92 " --> pdb=" O LYS H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.813A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.559A pdb=" N ALA H 136 " --> pdb=" O ALA H 132 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL H 137 " --> pdb=" O MET H 133 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.003A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 4.104A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG I 62 " --> pdb=" O GLN I 58 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 4.960A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 4.129A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.329A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA I 157 " --> pdb=" O ARG I 153 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.316A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU I 202 " --> pdb=" O LEU I 198 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 5.031A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA J 66 " --> pdb=" O ALA J 62 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 118 removed outlier: 4.246A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.656A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.763A pdb=" N ALA J 153 " --> pdb=" O PRO J 149 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.584A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLY J 165 " --> pdb=" O GLU J 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 159 through 165' Processing helix chain 'K' and resid 11 through 16 removed outlier: 4.126A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 33 removed outlier: 3.573A pdb=" N MET K 21 " --> pdb=" O GLN K 17 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE K 29 " --> pdb=" O TYR K 25 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU K 33 " --> pdb=" O ILE K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 82 removed outlier: 3.819A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N ASP K 82 " --> pdb=" O PHE K 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.537A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 57 through 69 removed outlier: 3.708A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.667A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TRP L 102 " --> pdb=" O LEU L 98 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE L 103 " --> pdb=" O ALA L 99 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 4.090A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 146 removed outlier: 3.707A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.628A pdb=" N LEU M 10 " --> pdb=" O ILE M 6 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.598A pdb=" N GLU M 41 " --> pdb=" O ASN M 37 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 43 through 55 removed outlier: 4.884A pdb=" N VAL N 47 " --> pdb=" O ALA N 43 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.565A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL N 54 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASP N 55 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.632A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 33 removed outlier: 3.788A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.171A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.759A pdb=" N SER P 49 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 45 through 50' Processing helix chain 'P' and resid 53 through 58 removed outlier: 4.000A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 59 through 73 removed outlier: 3.685A pdb=" N ALA P 66 " --> pdb=" O ALA P 62 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.212A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 9 removed outlier: 3.711A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Processing helix chain 'Q' and resid 112 through 117 removed outlier: 4.951A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.547A 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: 4.040A 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: 5.900A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 3.637A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 83 removed outlier: 3.662A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.801A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 19 removed outlier: 3.608A pdb=" N LYS S 11 " --> pdb=" O ALA S 7 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.903A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.635A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.520A pdb=" N THR T 7 " --> pdb=" O SER T 3 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.776A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N PHE T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 73 removed outlier: 4.133A pdb=" N ARG T 53 " --> pdb=" O HIS T 49 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET T 58 " --> pdb=" O GLY T 54 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR T 68 " --> pdb=" O LYS T 64 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.684A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.896A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.212A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL W 17 " --> pdb=" O THR W 13 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 12 through 17' Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.257A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.604A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.546A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS W 59 " --> pdb=" O ALA W 55 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.533A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER X 24 " --> pdb=" O LYS X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.072A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) Proline residue: X 75 - end of helix Processing helix chain 'Y' and resid 6 through 41 removed outlier: 4.567A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS Y 18 " --> pdb=" O GLU Y 14 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA Y 37 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.857A pdb=" N ALA Y 61 " --> pdb=" O VAL Y 57 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA Y 62 " --> pdb=" O ASP Y 58 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LYS Y 63 " --> pdb=" O ARG Y 59 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.192A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.535A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 32 removed outlier: 5.036A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG Z 32 " --> pdb=" O LEU Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.827A pdb=" N THR Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG Z 44 " --> pdb=" O PRO Z 40 " (cutoff:3.500A) Processing helix chain 'a' and resid 6 through 16 removed outlier: 3.739A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 35 removed outlier: 3.553A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA a 34 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.567A pdb=" N LEU a 192 " --> pdb=" O ASN a 188 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA a 195 " --> pdb=" O ALA a 191 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 79 through 82 removed outlier: 6.685A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N ASP b 71 " --> pdb=" O GLY b 118 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLY b 118 " --> pdb=" O ASP b 71 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N ILE b 73 " --> pdb=" O GLN b 116 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N GLN b 116 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ALA b 75 " --> pdb=" O GLN b 114 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLN b 114 " --> pdb=" O ALA b 75 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N VAL b 77 " --> pdb=" O GLY b 112 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLY b 126 " --> pdb=" O GLN b 114 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLN b 116 " --> pdb=" O GLY b 126 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 161 through 164 removed outlier: 6.741A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU b 175 " --> pdb=" O GLU b 179 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 90 through 95 removed outlier: 4.350A pdb=" N GLU b 99 " --> pdb=" O TYR b 95 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 11 through 16 removed outlier: 4.589A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VAL c 26 " --> pdb=" O VAL c 9 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 79 through 84 removed outlier: 6.429A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 24 through 29 removed outlier: 3.653A pdb=" N VAL c 189 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE c 27 " --> pdb=" O LEU c 187 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU c 187 " --> pdb=" O ILE c 27 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N ASN c 185 " --> pdb=" O VAL c 29 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'd' and resid 117 through 120 removed outlier: 3.547A pdb=" N MET d 188 " --> pdb=" O ILE d 119 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL d 187 " --> pdb=" O LEU d 147 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE d 149 " --> pdb=" O VAL d 187 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 146 through 150 current: chain 'd' and resid 167 through 171 Processing sheet with id= 8, first strand: chain 'e' and resid 64 through 67 removed outlier: 3.711A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE e 33 " --> pdb=" O LEU e 90 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N THR e 154 " --> pdb=" O THR e 34 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 10, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 11, first strand: chain 'f' and resid 93 through 98 Processing sheet with id= 12, first strand: chain 'f' and resid 120 through 124 removed outlier: 6.072A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG f 162 " --> pdb=" O GLN f 87 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'g' and resid 16 through 20 removed outlier: 4.323A pdb=" N ASP g 17 " --> pdb=" O LEU g 5 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU g 5 " --> pdb=" O ASP g 17 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL g 19 " --> pdb=" O VAL g 3 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'g' and resid 76 through 83 removed outlier: 7.624A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE g 80 " --> pdb=" O ASN g 145 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'h' and resid 22 through 28 removed outlier: 3.735A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU h 87 " --> pdb=" O LEU h 23 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL h 27 " --> pdb=" O ALA h 83 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'i' and resid 6 through 9 removed outlier: 4.452A pdb=" N ALA i 6 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL i 60 " --> pdb=" O ALA i 6 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'j' and resid 52 through 57 removed outlier: 3.521A pdb=" N GLN j 138 " --> pdb=" O TRP j 15 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'j' and resid 74 through 78 removed outlier: 7.560A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'k' and resid 17 through 21 removed outlier: 6.766A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N LEU k 86 " --> pdb=" O ALA k 11 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LYS k 59 " --> pdb=" O LEU k 87 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.474A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'm' and resid 30 through 36 removed outlier: 8.204A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS m 34 " --> pdb=" O THR m 129 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'n' and resid 33 through 36 removed outlier: 7.508A pdb=" N TYR n 94 " --> pdb=" O VAL n 116 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'o' and resid 49 through 53 removed outlier: 3.624A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA o 51 " --> pdb=" O ALA o 37 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE o 35 " --> pdb=" O THR o 53 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'p' and resid 37 through 45 removed outlier: 6.670A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'p' and resid 56 through 64 removed outlier: 7.945A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU p 67 " --> pdb=" O SER p 64 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'r' and resid 2 through 6 removed outlier: 3.824A pdb=" N PHE r 5 " --> pdb=" O HIS r 12 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'r' and resid 19 through 23 removed outlier: 3.947A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N LYS r 97 " --> pdb=" O VAL r 63 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N VAL r 63 " --> pdb=" O LYS r 97 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N THR r 99 " --> pdb=" O ALA r 61 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N ALA r 61 " --> pdb=" O THR r 99 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL r 63 " --> pdb=" O GLU r 31 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N GLU r 31 " --> pdb=" O VAL r 63 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N ALA r 65 " --> pdb=" O THR r 29 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N THR r 29 " --> pdb=" O ALA r 65 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'r' and resid 57 through 60 removed outlier: 3.512A pdb=" N GLY r 100 " --> pdb=" O LYS r 60 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'r' and resid 69 through 78 removed outlier: 5.557A pdb=" N GLU r 70 " --> pdb=" O GLN r 91 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N GLN r 91 " --> pdb=" O GLU r 70 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 's' and resid 2 through 8 removed outlier: 4.769A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL s 107 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL s 105 " --> pdb=" O ALA s 5 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 't' and resid 29 through 34 removed outlier: 4.098A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 7.317A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) removed outlier: 7.597A pdb=" N LEU t 87 " --> pdb=" O GLU t 56 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N GLU t 56 " --> pdb=" O LEU t 87 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.969A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'u' and resid 82 through 85 Processing sheet with id= 34, first strand: chain 'v' and resid 69 through 72 removed outlier: 4.264A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'w' and resid 30 through 33 removed outlier: 4.430A pdb=" N SER w 31 " --> pdb=" O ALA w 57 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'w' and resid 41 through 44 removed outlier: 7.197A pdb=" N ILE w 78 " --> pdb=" O GLY w 44 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'x' and resid 11 through 18 removed outlier: 4.501A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'x' and resid 33 through 40 removed outlier: 3.702A pdb=" N ARG x 44 " --> pdb=" O VAL x 39 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.588A pdb=" N THR z 7 " --> pdb=" O LYS z 55 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'B' and resid 27 through 30 removed outlier: 6.320A pdb=" N SER B 28 " --> pdb=" O LYS B 36 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS B 36 " --> pdb=" O SER B 28 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N ASP B 30 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'C' and resid 7 through 11 removed outlier: 3.520A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'C' and resid 33 through 36 removed outlier: 7.341A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.819A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'F' and resid 14 through 19 Processing sheet with id= 45, first strand: chain 'G' and resid 88 through 91 removed outlier: 3.744A pdb=" N PHE G 68 " --> pdb=" O PHE G 89 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU G 160 " --> pdb=" O PRO G 181 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'H' and resid 53 through 58 removed outlier: 3.545A pdb=" N ARG H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL H 55 " --> pdb=" O THR H 66 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N VAL H 65 " --> pdb=" O GLN H 99 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'H' and resid 163 through 168 removed outlier: 3.565A pdb=" N GLY H 154 " --> pdb=" O ARG H 163 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N THR H 190 " --> pdb=" O GLY H 193 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.174A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'J' and resid 16 through 24 removed outlier: 3.749A pdb=" N ALA J 16 " --> pdb=" O LEU J 35 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR J 33 " --> pdb=" O ASN J 18 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N ILE J 29 " --> pdb=" O LYS J 22 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'J' and resid 82 through 87 removed outlier: 6.753A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU J 123 " --> pdb=" O GLN J 96 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'K' and resid 39 through 42 removed outlier: 6.006A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'K' and resid 43 through 47 removed outlier: 3.718A pdb=" N GLY K 43 " --> pdb=" O TYR K 59 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'L' and resid 71 through 74 removed outlier: 7.151A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'M' and resid 22 through 27 removed outlier: 6.556A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 73 through 77 removed outlier: 3.732A pdb=" N SER M 73 " --> pdb=" O ALA M 129 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ILE M 125 " --> pdb=" O VAL M 77 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR M 127 " --> pdb=" O ILE M 100 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N ILE M 100 " --> pdb=" O TYR M 127 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.369A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA N 16 " --> pdb=" O GLY N 9 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 42 through 52 removed outlier: 4.801A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP O 63 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA O 12 " --> pdb=" O HIS O 70 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU O 10 " --> pdb=" O ARG O 72 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'P' and resid 41 through 44 removed outlier: 3.879A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'Q' and resid 28 through 32 removed outlier: 5.448A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'Q' and resid 34 through 40 removed outlier: 4.986A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG Q 53 " --> pdb=" O ARG Q 35 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.979A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'V' and resid 6 through 10 removed outlier: 7.028A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'V' and resid 19 through 29 No H-bonds generated for sheet with id= 63 Processing sheet with id= 64, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.431A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'a' and resid 60 through 65 removed outlier: 3.685A pdb=" N THR a 63 " --> pdb=" O VAL a 161 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N GLY a 159 " --> pdb=" O LEU a 65 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'a' and resid 169 through 174 removed outlier: 6.137A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER a 213 " --> pdb=" O ALA a 45 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '8' and resid 307 through 311 removed outlier: 4.392A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '8' and resid 328 through 332 removed outlier: 3.608A pdb=" N VAL 8 338 " --> pdb=" O PHE 8 331 " (cutoff:3.500A) 1673 hydrogen bonds defined for protein. 4938 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2993 hydrogen bonds 4982 hydrogen bond angles 0 basepair planarities 1231 basepair parallelities 2965 stacking parallelities Total time for adding SS restraints: 233.12 Time building geometry restraints manager: 67.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 34265 1.34 - 1.46: 65411 1.46 - 1.59: 54330 1.59 - 1.71: 9604 1.71 - 1.83: 286 Bond restraints: 163896 Sorted by residual: bond pdb=" CA PRO i 73 " pdb=" C PRO i 73 " ideal model delta sigma weight residual 1.514 1.529 -0.014 5.50e-03 3.31e+04 6.91e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.490 -0.039 1.60e-02 3.91e+03 6.00e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.489 -0.038 1.60e-02 3.91e+03 5.65e+00 bond pdb=" CA PRO i 21 " pdb=" C PRO i 21 " ideal model delta sigma weight residual 1.517 1.538 -0.021 9.30e-03 1.16e+04 5.29e+00 bond pdb=" O5' A 31191 " pdb=" C5' A 31191 " ideal model delta sigma weight residual 1.420 1.453 -0.033 1.50e-02 4.44e+03 4.88e+00 ... (remaining 163891 not shown) Histogram of bond angle deviations from ideal: 98.57 - 105.65: 24268 105.65 - 112.73: 92443 112.73 - 119.81: 59439 119.81 - 126.89: 56524 126.89 - 133.97: 12436 Bond angle restraints: 245110 Sorted by residual: angle pdb=" N LEU l 95 " pdb=" CA LEU l 95 " pdb=" C LEU l 95 " ideal model delta sigma weight residual 112.23 100.57 11.66 1.26e+00 6.30e-01 8.56e+01 angle pdb=" N LEU h 117 " pdb=" CA LEU h 117 " pdb=" C LEU h 117 " ideal model delta sigma weight residual 107.23 121.88 -14.65 1.67e+00 3.59e-01 7.69e+01 angle pdb=" N GLU h 107 " pdb=" CA GLU h 107 " pdb=" C GLU h 107 " ideal model delta sigma weight residual 113.19 100.33 12.86 1.58e+00 4.01e-01 6.63e+01 angle pdb=" N ARG h 42 " pdb=" CA ARG h 42 " pdb=" C ARG h 42 " ideal model delta sigma weight residual 113.23 103.19 10.04 1.24e+00 6.50e-01 6.56e+01 angle pdb=" N GLU c 183 " pdb=" CA GLU c 183 " pdb=" C GLU c 183 " ideal model delta sigma weight residual 111.24 121.31 -10.07 1.29e+00 6.01e-01 6.10e+01 ... (remaining 245105 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.83: 94206 35.83 - 71.66: 9600 71.66 - 107.49: 1220 107.49 - 143.32: 11 143.32 - 179.16: 16 Dihedral angle restraints: 105053 sinusoidal: 87645 harmonic: 17408 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 31.79 168.21 1 1.50e+01 4.44e-03 8.44e+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 41.36 158.64 1 1.50e+01 4.44e-03 8.24e+01 dihedral pdb=" O4' U 12552 " pdb=" C1' U 12552 " pdb=" N1 U 12552 " pdb=" C2 U 12552 " ideal model delta sinusoidal sigma weight residual 200.00 44.45 155.55 1 1.50e+01 4.44e-03 8.15e+01 ... (remaining 105050 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.086: 20299 0.086 - 0.171: 10213 0.171 - 0.257: 746 0.257 - 0.343: 72 0.343 - 0.429: 8 Chirality restraints: 31338 Sorted by residual: 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 -2.32 -0.43 2.00e-01 2.50e+01 4.59e+00 chirality pdb=" CA LYS Q 43 " pdb=" N LYS Q 43 " pdb=" C LYS Q 43 " pdb=" CB LYS Q 43 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.36e+00 chirality pdb=" C3' A 11020 " pdb=" C4' A 11020 " pdb=" O3' A 11020 " pdb=" C2' A 11020 " both_signs ideal model delta sigma weight residual False -2.74 -2.34 -0.41 2.00e-01 2.50e+01 4.10e+00 ... (remaining 31335 not shown) Planarity restraints: 13203 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.074 2.00e-02 2.50e+03 4.09e-02 3.77e+01 pdb=" N1 U 12629 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.015 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.028 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.014 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.015 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.074 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.040 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C 11064 " -0.077 2.00e-02 2.50e+03 3.85e-02 3.34e+01 pdb=" N1 C 11064 " 0.006 2.00e-02 2.50e+03 pdb=" C2 C 11064 " 0.013 2.00e-02 2.50e+03 pdb=" O2 C 11064 " 0.036 2.00e-02 2.50e+03 pdb=" N3 C 11064 " 0.000 2.00e-02 2.50e+03 pdb=" C4 C 11064 " -0.003 2.00e-02 2.50e+03 pdb=" N4 C 11064 " -0.054 2.00e-02 2.50e+03 pdb=" C5 C 11064 " 0.036 2.00e-02 2.50e+03 pdb=" C6 C 11064 " 0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11647 " 0.067 2.00e-02 2.50e+03 3.84e-02 3.32e+01 pdb=" N1 U 11647 " -0.000 2.00e-02 2.50e+03 pdb=" C2 U 11647 " -0.013 2.00e-02 2.50e+03 pdb=" O2 U 11647 " -0.024 2.00e-02 2.50e+03 pdb=" N3 U 11647 " -0.016 2.00e-02 2.50e+03 pdb=" C4 U 11647 " -0.018 2.00e-02 2.50e+03 pdb=" O4 U 11647 " 0.072 2.00e-02 2.50e+03 pdb=" C5 U 11647 " -0.039 2.00e-02 2.50e+03 pdb=" C6 U 11647 " -0.029 2.00e-02 2.50e+03 ... (remaining 13200 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 11089 2.71 - 3.26: 133722 3.26 - 3.81: 287517 3.81 - 4.35: 382101 4.35 - 4.90: 515456 Nonbonded interactions: 1329885 Sorted by model distance: nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.166 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.237 2.440 nonbonded pdb=" O LYS l 29 " pdb=" OG1 THR l 30 " model vdw 2.260 2.440 nonbonded pdb=" O2' U 11130 " pdb=" OP1 G 11131 " model vdw 2.281 2.440 nonbonded pdb=" O ASP I 28 " pdb=" OG1 THR I 29 " model vdw 2.311 2.440 ... (remaining 1329880 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '5' and resid 1 through 76) selection = chain '6' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 11.780 Check model and map are aligned: 1.690 Set scattering table: 1.110 Process input model: 539.320 Find NCS groups from input model: 3.150 Set up NCS constraints: 0.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 561.170 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7897 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.039 163896 Z= 0.345 Angle : 0.977 14.645 245110 Z= 0.641 Chirality : 0.081 0.429 31338 Planarity : 0.007 0.078 13203 Dihedral : 21.851 179.155 93821 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 1.87 % Allowed : 11.68 % Favored : 86.46 % Rotamer: Outliers : 0.62 % Allowed : 6.32 % Favored : 93.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.81 (0.08), residues: 6004 helix: -3.62 (0.08), residues: 1722 sheet: -2.89 (0.14), residues: 1019 loop : -3.09 (0.09), residues: 3263 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.006 TRP d 78 HIS 0.002 0.000 HIS v 80 PHE 0.024 0.004 PHE Z 36 TYR 0.045 0.006 TYR G 21 ARG 0.008 0.001 ARG s 8 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2270 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 2239 time to evaluate : 6.645 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 61 TYR cc_start: 0.8041 (t80) cc_final: 0.7822 (t80) REVERT: b 63 ILE cc_start: 0.8660 (mt) cc_final: 0.8409 (mm) REVERT: b 78 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7707 (mt-10) REVERT: b 97 ASP cc_start: 0.8218 (p0) cc_final: 0.7778 (t0) REVERT: b 123 ILE cc_start: 0.8079 (mm) cc_final: 0.7851 (tp) REVERT: b 131 MET cc_start: 0.8186 (mtm) cc_final: 0.7886 (mtm) REVERT: b 144 GLU cc_start: 0.7533 (pt0) cc_final: 0.7241 (pt0) REVERT: b 170 TYR cc_start: 0.6670 (m-80) cc_final: 0.6105 (m-10) REVERT: b 191 LEU cc_start: 0.8771 (mt) cc_final: 0.8520 (mt) REVERT: b 193 GLU cc_start: 0.7754 (pm20) cc_final: 0.7246 (pm20) REVERT: b 235 GLU cc_start: 0.5551 (mm-30) cc_final: 0.5330 (mm-30) REVERT: c 18 ASP cc_start: 0.8384 (t0) cc_final: 0.8170 (t0) REVERT: c 38 LYS cc_start: 0.8888 (mttt) cc_final: 0.8641 (mtmm) REVERT: c 83 ARG cc_start: 0.8431 (mmm-85) cc_final: 0.8124 (mmp80) REVERT: c 106 LYS cc_start: 0.8491 (mttt) cc_final: 0.8251 (mmtp) REVERT: c 126 ASN cc_start: 0.8209 (m-40) cc_final: 0.7940 (t0) REVERT: c 148 GLN cc_start: 0.8349 (mp10) cc_final: 0.7911 (mm-40) REVERT: c 149 ASN cc_start: 0.8284 (t0) cc_final: 0.8023 (t0) REVERT: c 165 MET cc_start: 0.8221 (ttt) cc_final: 0.7946 (ttp) REVERT: d 30 GLN cc_start: 0.8809 (tp40) cc_final: 0.8467 (tp-100) REVERT: d 98 LYS cc_start: 0.8677 (mttm) cc_final: 0.8157 (mtmt) REVERT: d 196 VAL cc_start: 0.9509 (p) cc_final: 0.9286 (m) REVERT: e 82 TYR cc_start: 0.7745 (t80) cc_final: 0.7451 (t80) REVERT: e 95 MET cc_start: 0.8431 (ptm) cc_final: 0.8212 (ptm) REVERT: e 100 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8538 (mt-10) REVERT: e 129 MET cc_start: 0.7343 (ptp) cc_final: 0.6945 (ppp) REVERT: e 133 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8370 (pm20) REVERT: e 136 ILE cc_start: 0.9435 (pt) cc_final: 0.9143 (pt) REVERT: e 137 PHE cc_start: 0.8519 (m-80) cc_final: 0.8005 (m-10) REVERT: f 8 VAL cc_start: 0.9151 (t) cc_final: 0.8850 (t) REVERT: f 74 MET cc_start: 0.8806 (mtp) cc_final: 0.8579 (mtp) REVERT: f 102 ILE cc_start: 0.9040 (mt) cc_final: 0.8758 (tp) REVERT: f 104 LEU cc_start: 0.8963 (mt) cc_final: 0.8628 (mm) REVERT: f 110 HIS cc_start: 0.8308 (p-80) cc_final: 0.7797 (t70) REVERT: f 174 LYS cc_start: 0.6442 (pttp) cc_final: 0.6037 (tptt) REVERT: g 8 LYS cc_start: 0.8355 (mmmt) cc_final: 0.8129 (tppt) REVERT: g 43 ASN cc_start: 0.8830 (m-40) cc_final: 0.8349 (p0) REVERT: g 44 ILE cc_start: 0.8769 (mt) cc_final: 0.8466 (mm) REVERT: h 124 ASP cc_start: 0.8746 (m-30) cc_final: 0.8249 (p0) REVERT: i 35 MET cc_start: 0.8837 (mmp) cc_final: 0.8354 (mpp) REVERT: j 4 PHE cc_start: 0.9040 (t80) cc_final: 0.8789 (t80) REVERT: j 9 GLU cc_start: 0.8389 (tp30) cc_final: 0.8168 (tp30) REVERT: j 15 TRP cc_start: 0.8875 (m100) cc_final: 0.8550 (m100) REVERT: j 91 GLU cc_start: 0.8670 (tp30) cc_final: 0.8444 (tp30) REVERT: j 95 ARG cc_start: 0.6714 (mtm110) cc_final: 0.5989 (mtm180) REVERT: j 99 ARG cc_start: 0.8402 (mmm160) cc_final: 0.8075 (mtm110) REVERT: j 109 LEU cc_start: 0.9223 (mt) cc_final: 0.8958 (mt) REVERT: j 114 LEU cc_start: 0.9039 (tp) cc_final: 0.8229 (tp) REVERT: j 118 MET cc_start: 0.8174 (mpp) cc_final: 0.7917 (mpp) REVERT: k 9 ASN cc_start: 0.8097 (m-40) cc_final: 0.7827 (m-40) REVERT: k 21 CYS cc_start: 0.8246 (t) cc_final: 0.7896 (t) REVERT: k 100 PHE cc_start: 0.8644 (m-80) cc_final: 0.8443 (m-80) REVERT: l 10 GLU cc_start: 0.8648 (tp30) cc_final: 0.8047 (pm20) REVERT: l 14 LYS cc_start: 0.8449 (tptp) cc_final: 0.7844 (tptt) REVERT: l 21 ARG cc_start: 0.8356 (mmt-90) cc_final: 0.8055 (mmt-90) REVERT: l 55 MET cc_start: 0.8328 (tpp) cc_final: 0.8043 (mmt) REVERT: l 58 TYR cc_start: 0.7448 (p90) cc_final: 0.7164 (p90) REVERT: l 69 ARG cc_start: 0.8755 (ptp-110) cc_final: 0.8449 (ptp-170) REVERT: m 1 MET cc_start: 0.8048 (mtp) cc_final: 0.7594 (ttm) REVERT: m 31 PHE cc_start: 0.8994 (m-80) cc_final: 0.8740 (m-10) REVERT: m 90 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6750 (mm-30) REVERT: m 100 LYS cc_start: 0.8738 (tptt) cc_final: 0.8471 (tptm) REVERT: m 110 GLU cc_start: 0.7746 (tm-30) cc_final: 0.7360 (tm-30) REVERT: m 114 ARG cc_start: 0.8996 (tpp80) cc_final: 0.8620 (mtp85) REVERT: n 8 ARG cc_start: 0.8139 (mtt90) cc_final: 0.7887 (mtt90) REVERT: n 20 MET cc_start: 0.8587 (tmm) cc_final: 0.7782 (tmm) REVERT: n 21 PHE cc_start: 0.9038 (m-80) cc_final: 0.8564 (m-80) REVERT: n 43 GLU cc_start: 0.8964 (mt-10) cc_final: 0.8707 (mt-10) REVERT: n 58 ASP cc_start: 0.7178 (m-30) cc_final: 0.6890 (m-30) REVERT: n 65 LEU cc_start: 0.9099 (tp) cc_final: 0.8735 (tp) REVERT: n 75 ILE cc_start: 0.8553 (mt) cc_final: 0.8335 (mt) REVERT: n 78 LYS cc_start: 0.8647 (tttt) cc_final: 0.8102 (ttmt) REVERT: o 3 LYS cc_start: 0.9122 (tttm) cc_final: 0.8850 (ttmt) REVERT: o 17 LYS cc_start: 0.9212 (tptp) cc_final: 0.8952 (tptp) REVERT: o 28 VAL cc_start: 0.8309 (m) cc_final: 0.8004 (m) REVERT: o 31 THR cc_start: 0.8622 (p) cc_final: 0.7930 (p) REVERT: o 34 HIS cc_start: 0.7211 (m-70) cc_final: 0.6772 (m-70) REVERT: o 67 ASN cc_start: 0.7578 (OUTLIER) cc_final: 0.7365 (t0) REVERT: o 68 LYS cc_start: 0.9343 (mttt) cc_final: 0.8987 (mmmt) REVERT: o 87 ILE cc_start: 0.8973 (mm) cc_final: 0.8752 (tp) REVERT: o 99 TYR cc_start: 0.7701 (t80) cc_final: 0.7035 (t80) REVERT: p 9 GLN cc_start: 0.9007 (pt0) cc_final: 0.8697 (pp30) REVERT: p 12 MET cc_start: 0.7534 (mtp) cc_final: 0.7310 (mtp) REVERT: p 86 LYS cc_start: 0.9034 (mmtm) cc_final: 0.8831 (mmtt) REVERT: q 14 LYS cc_start: 0.9071 (ttpt) cc_final: 0.8793 (ttpt) REVERT: q 44 TYR cc_start: 0.9238 (m-10) cc_final: 0.9021 (m-80) REVERT: q 47 ARG cc_start: 0.9122 (ttp80) cc_final: 0.8685 (ttp-170) REVERT: q 50 ARG cc_start: 0.8091 (mpt90) cc_final: 0.7850 (mtt90) REVERT: q 56 PHE cc_start: 0.8776 (m-10) cc_final: 0.8376 (m-80) REVERT: q 60 TRP cc_start: 0.8639 (m-10) cc_final: 0.8222 (m-10) REVERT: q 75 TYR cc_start: 0.8461 (t80) cc_final: 0.8088 (t80) REVERT: q 100 PHE cc_start: 0.7804 (m-80) cc_final: 0.7376 (m-10) REVERT: q 101 ASP cc_start: 0.8484 (t70) cc_final: 0.8100 (t0) REVERT: r 22 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7565 (pp) REVERT: r 23 GLU cc_start: 0.8422 (mm-30) cc_final: 0.8056 (mm-30) REVERT: r 24 LYS cc_start: 0.8458 (ttpt) cc_final: 0.8027 (ttpp) REVERT: r 37 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8553 (mp0) REVERT: r 83 TYR cc_start: 0.8793 (t80) cc_final: 0.8582 (t80) REVERT: r 89 HIS cc_start: 0.7922 (t-90) cc_final: 0.6708 (t70) REVERT: s 69 LEU cc_start: 0.8529 (tp) cc_final: 0.8218 (mt) REVERT: s 84 ARG cc_start: 0.7197 (mmt-90) cc_final: 0.6923 (mpt180) REVERT: t 1 MET cc_start: 0.5532 (mmt) cc_final: 0.5024 (mmm) REVERT: t 5 GLU cc_start: 0.8981 (mp0) cc_final: 0.8755 (mp0) REVERT: t 77 ARG cc_start: 0.8465 (mtt180) cc_final: 0.7861 (mtt180) REVERT: t 84 TYR cc_start: 0.7579 (m-80) cc_final: 0.7166 (m-10) REVERT: u 17 ASP cc_start: 0.8476 (m-30) cc_final: 0.8040 (m-30) REVERT: u 18 LYS cc_start: 0.8824 (tmmt) cc_final: 0.8542 (ttmt) REVERT: u 39 ASN cc_start: 0.7603 (t0) cc_final: 0.7134 (t0) REVERT: u 65 GLN cc_start: 0.8656 (mp10) cc_final: 0.8319 (mp10) REVERT: u 84 PHE cc_start: 0.8529 (m-80) cc_final: 0.8187 (m-80) REVERT: v 20 LEU cc_start: 0.9076 (tp) cc_final: 0.8693 (tp) REVERT: v 42 LEU cc_start: 0.9300 (pt) cc_final: 0.9093 (pp) REVERT: v 76 ASP cc_start: 0.8945 (t70) cc_final: 0.8525 (t0) REVERT: w 16 ARG cc_start: 0.8509 (mpt180) cc_final: 0.8161 (mmt-90) REVERT: w 36 GLN cc_start: 0.8630 (pt0) cc_final: 0.8391 (pt0) REVERT: w 60 ASP cc_start: 0.7595 (m-30) cc_final: 0.7046 (p0) REVERT: w 62 LYS cc_start: 0.8017 (mttt) cc_final: 0.7744 (mttm) REVERT: x 17 ARG cc_start: 0.7684 (mmt180) cc_final: 0.7059 (mmt180) REVERT: x 29 LEU cc_start: 0.9171 (mm) cc_final: 0.8845 (mm) REVERT: y 18 LEU cc_start: 0.9309 (tp) cc_final: 0.8915 (mt) REVERT: y 21 LEU cc_start: 0.9352 (mt) cc_final: 0.8975 (mt) REVERT: y 27 ASN cc_start: 0.9231 (m110) cc_final: 0.8980 (m110) REVERT: y 29 ARG cc_start: 0.8987 (ttp-110) cc_final: 0.8641 (ttp80) REVERT: y 30 MET cc_start: 0.8181 (tmm) cc_final: 0.7853 (tmm) REVERT: y 48 ARG cc_start: 0.9052 (mmt90) cc_final: 0.8819 (tpp80) REVERT: z 17 PRO cc_start: 0.9164 (Cg_exo) cc_final: 0.8896 (Cg_endo) REVERT: z 30 ARG cc_start: 0.8391 (ptt-90) cc_final: 0.7960 (ptp90) REVERT: z 38 GLU cc_start: 0.8653 (pt0) cc_final: 0.8420 (pp20) REVERT: B 45 ASP cc_start: 0.8293 (m-30) cc_final: 0.7957 (t0) REVERT: C 9 LYS cc_start: 0.7725 (ttmt) cc_final: 0.7512 (mttp) REVERT: C 34 GLU cc_start: 0.6824 (pp20) cc_final: 0.6304 (pp20) REVERT: D 19 ARG cc_start: 0.8328 (ttt-90) cc_final: 0.7888 (ttt-90) REVERT: D 22 MET cc_start: 0.7964 (mmm) cc_final: 0.7567 (mmm) REVERT: E 11 LYS cc_start: 0.9082 (mtmt) cc_final: 0.8480 (mttp) REVERT: E 28 LEU cc_start: 0.9051 (tt) cc_final: 0.8532 (tt) REVERT: F 4 ARG cc_start: 0.7594 (mtt90) cc_final: 0.7260 (mtt180) REVERT: F 36 ARG cc_start: 0.7324 (ptm160) cc_final: 0.6831 (ptm160) REVERT: G 5 MET cc_start: 0.8623 (tpp) cc_final: 0.8020 (tpp) REVERT: G 90 PHE cc_start: 0.7198 (p90) cc_final: 0.6666 (p90) REVERT: G 107 ARG cc_start: 0.8935 (ptt90) cc_final: 0.8605 (ptt90) REVERT: G 112 ARG cc_start: 0.9526 (tpt90) cc_final: 0.9286 (tpm170) REVERT: G 164 ASP cc_start: 0.8486 (t0) cc_final: 0.6678 (p0) REVERT: G 168 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8287 (mp0) REVERT: G 173 LYS cc_start: 0.9488 (ttmm) cc_final: 0.9203 (tttm) REVERT: G 197 PHE cc_start: 0.8562 (m-80) cc_final: 0.7944 (m-80) REVERT: G 207 ARG cc_start: 0.9215 (pmt170) cc_final: 0.8598 (ptt-90) REVERT: H 7 ASN cc_start: 0.8373 (t0) cc_final: 0.8108 (t0) REVERT: H 26 LYS cc_start: 0.6878 (tttt) cc_final: 0.5820 (tppt) REVERT: H 68 HIS cc_start: 0.8477 (m90) cc_final: 0.8182 (m90) REVERT: H 109 GLU cc_start: 0.8228 (tp30) cc_final: 0.7849 (tp30) REVERT: H 128 MET cc_start: 0.7170 (mmp) cc_final: 0.6893 (mmm) REVERT: H 160 GLU cc_start: 0.6070 (tm-30) cc_final: 0.5341 (tm-30) REVERT: H 161 ILE cc_start: 0.7148 (mp) cc_final: 0.6617 (mp) REVERT: H 182 ASP cc_start: 0.7549 (m-30) cc_final: 0.7185 (m-30) REVERT: H 189 HIS cc_start: 0.6519 (m90) cc_final: 0.5962 (m-70) REVERT: I 50 TYR cc_start: 0.7767 (t80) cc_final: 0.7438 (t80) REVERT: I 67 LEU cc_start: 0.8904 (mp) cc_final: 0.8547 (tp) REVERT: I 73 ASN cc_start: 0.9544 (m-40) cc_final: 0.9198 (m110) REVERT: I 77 GLU cc_start: 0.9082 (tm-30) cc_final: 0.8791 (tm-30) REVERT: I 104 MET cc_start: 0.8567 (mmt) cc_final: 0.8089 (tmm) REVERT: I 127 ARG cc_start: 0.9084 (mmm160) cc_final: 0.8844 (mmm-85) REVERT: I 134 TYR cc_start: 0.8442 (t80) cc_final: 0.8099 (t80) REVERT: I 169 TRP cc_start: 0.7711 (p90) cc_final: 0.7378 (p90) REVERT: I 197 HIS cc_start: 0.8635 (t70) cc_final: 0.7783 (t-170) REVERT: I 201 GLU cc_start: 0.9092 (pm20) cc_final: 0.8830 (pm20) REVERT: J 22 LYS cc_start: 0.7198 (tttm) cc_final: 0.6756 (tptm) REVERT: J 51 LYS cc_start: 0.8538 (ptmm) cc_final: 0.7210 (ttpt) REVERT: J 61 LYS cc_start: 0.8792 (tttp) cc_final: 0.7917 (ttpp) REVERT: J 63 MET cc_start: 0.8096 (mpp) cc_final: 0.7744 (mmm) REVERT: J 81 GLN cc_start: 0.8470 (mm-40) cc_final: 0.8195 (mp10) REVERT: J 85 LYS cc_start: 0.8370 (pttt) cc_final: 0.8108 (pttm) REVERT: J 88 HIS cc_start: 0.8589 (t-90) cc_final: 0.7757 (t70) REVERT: J 121 ASN cc_start: 0.7980 (m-40) cc_final: 0.7749 (m-40) REVERT: K 4 TYR cc_start: 0.7385 (m-80) cc_final: 0.7143 (m-80) REVERT: K 5 GLU cc_start: 0.8916 (tt0) cc_final: 0.8006 (tt0) REVERT: K 35 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9215 (mtmm) REVERT: K 65 GLU cc_start: 0.8534 (tt0) cc_final: 0.8059 (pt0) REVERT: K 93 LYS cc_start: 0.8295 (mmtt) cc_final: 0.7701 (tptt) REVERT: L 20 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8212 (mm-30) REVERT: L 30 MET cc_start: 0.8949 (tmm) cc_final: 0.8542 (tmm) REVERT: L 139 ASP cc_start: 0.9405 (m-30) cc_final: 0.9188 (m-30) REVERT: M 10 LEU cc_start: 0.9241 (mt) cc_final: 0.9039 (mp) REVERT: M 21 LYS cc_start: 0.9242 (mtpp) cc_final: 0.8691 (mttt) REVERT: M 39 LEU cc_start: 0.9270 (mt) cc_final: 0.8970 (mt) REVERT: M 58 LEU cc_start: 0.8874 (tp) cc_final: 0.8538 (tp) REVERT: M 75 GLN cc_start: 0.8859 (tm-30) cc_final: 0.8042 (tm-30) REVERT: M 83 ARG cc_start: 0.7738 (mmt180) cc_final: 0.7185 (mmm-85) REVERT: M 85 TYR cc_start: 0.8656 (m-80) cc_final: 0.6870 (m-80) REVERT: M 87 ARG cc_start: 0.8076 (ttp-170) cc_final: 0.7766 (ttp80) REVERT: M 91 LEU cc_start: 0.8342 (mt) cc_final: 0.8043 (mt) REVERT: M 107 LYS cc_start: 0.8128 (mmtm) cc_final: 0.7917 (mmmt) REVERT: M 110 MET cc_start: 0.7806 (ptp) cc_final: 0.7099 (ptp) REVERT: N 36 GLN cc_start: 0.9069 (pt0) cc_final: 0.8792 (tm-30) REVERT: N 109 GLN cc_start: 0.8197 (tp40) cc_final: 0.7809 (tp40) REVERT: O 8 ILE cc_start: 0.8127 (mm) cc_final: 0.7888 (mm) REVERT: O 53 ILE cc_start: 0.8816 (mm) cc_final: 0.8587 (mm) REVERT: O 97 ASP cc_start: 0.8377 (m-30) cc_final: 0.8002 (m-30) REVERT: P 36 ARG cc_start: 0.8025 (ttm-80) cc_final: 0.7556 (ttm-80) REVERT: P 41 LEU cc_start: 0.9464 (mp) cc_final: 0.8736 (tt) REVERT: P 63 GLN cc_start: 0.9301 (tt0) cc_final: 0.9067 (mm-40) REVERT: P 80 ASN cc_start: 0.8777 (m-40) cc_final: 0.7458 (p0) REVERT: P 82 GLU cc_start: 0.6678 (mp0) cc_final: 0.6095 (mp0) REVERT: P 105 ARG cc_start: 0.7507 (tpt170) cc_final: 0.6947 (tpp-160) REVERT: P 118 ASN cc_start: 0.7973 (m-40) cc_final: 0.7638 (m-40) REVERT: Q 28 GLN cc_start: 0.8250 (mp10) cc_final: 0.7510 (mp-120) REVERT: Q 42 LYS cc_start: 0.8237 (ptmt) cc_final: 0.7961 (ptpp) REVERT: Q 46 SER cc_start: 0.7684 (t) cc_final: 0.7450 (t) REVERT: Q 53 ARG cc_start: 0.7612 (mmm-85) cc_final: 0.7402 (mmm-85) REVERT: R 8 ILE cc_start: 0.8549 (mt) cc_final: 0.7742 (mp) REVERT: R 32 ILE cc_start: 0.8605 (mm) cc_final: 0.8358 (mm) REVERT: S 64 ARG cc_start: 0.9019 (mtt180) cc_final: 0.8464 (mtm-85) REVERT: T 5 GLU cc_start: 0.8999 (pp20) cc_final: 0.8771 (pp20) REVERT: T 20 ASP cc_start: 0.7832 (t70) cc_final: 0.7191 (t0) REVERT: T 25 GLU cc_start: 0.9049 (mp0) cc_final: 0.8609 (mp0) REVERT: T 38 LEU cc_start: 0.8365 (mp) cc_final: 0.8164 (mp) REVERT: T 48 ASP cc_start: 0.7045 (t0) cc_final: 0.6462 (m-30) REVERT: T 58 MET cc_start: 0.8903 (ptp) cc_final: 0.8692 (ptp) REVERT: T 73 ASP cc_start: 0.7560 (t70) cc_final: 0.6774 (t70) REVERT: T 77 TYR cc_start: 0.8366 (t80) cc_final: 0.8112 (t80) REVERT: U 4 ILE cc_start: 0.9134 (mm) cc_final: 0.8919 (tp) REVERT: U 34 GLU cc_start: 0.8776 (pt0) cc_final: 0.8086 (pm20) REVERT: U 39 PHE cc_start: 0.8284 (t80) cc_final: 0.8049 (t80) REVERT: U 56 ARG cc_start: 0.8567 (mmm160) cc_final: 0.8367 (mmm160) REVERT: U 60 TRP cc_start: 0.8865 (m100) cc_final: 0.7747 (m100) REVERT: V 15 LYS cc_start: 0.7984 (pttt) cc_final: 0.7755 (ptpt) REVERT: V 20 ILE cc_start: 0.8199 (mm) cc_final: 0.7704 (mm) REVERT: V 70 LYS cc_start: 0.5370 (ttmt) cc_final: 0.4401 (ttmt) REVERT: W 29 LYS cc_start: 0.9218 (tptp) cc_final: 0.8835 (tptp) REVERT: W 31 TYR cc_start: 0.7737 (m-80) cc_final: 0.7406 (m-80) REVERT: W 49 LYS cc_start: 0.8423 (ttpp) cc_final: 0.7400 (ttpp) REVERT: W 56 ARG cc_start: 0.8043 (mtm-85) cc_final: 0.7239 (tpp80) REVERT: W 69 TYR cc_start: 0.8063 (m-80) cc_final: 0.7362 (m-10) REVERT: X 19 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8339 (mm-30) REVERT: X 79 TYR cc_start: 0.6220 (t80) cc_final: 0.5869 (t80) REVERT: Y 14 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8467 (mm-30) REVERT: Y 18 LYS cc_start: 0.9313 (mtmm) cc_final: 0.8829 (pttp) REVERT: Y 27 MET cc_start: 0.8990 (tpp) cc_final: 0.8747 (tpp) REVERT: Y 33 LYS cc_start: 0.9504 (tppp) cc_final: 0.9172 (mtpt) REVERT: Y 48 LYS cc_start: 0.9440 (tptp) cc_final: 0.9230 (tptp) REVERT: Y 54 GLN cc_start: 0.8578 (tt0) cc_final: 0.8277 (tt0) REVERT: Y 56 ILE cc_start: 0.9245 (mp) cc_final: 0.8980 (mp) REVERT: Z 35 GLU cc_start: 0.8426 (tm-30) cc_final: 0.8088 (tm-30) REVERT: a 185 LEU cc_start: 0.4084 (mt) cc_final: 0.3876 (mt) outliers start: 31 outliers final: 9 residues processed: 2253 average time/residue: 1.5289 time to fit residues: 5811.9591 Evaluate side-chains 1730 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1719 time to evaluate : 6.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain T residue 17 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 899 optimal weight: 9.9990 chunk 807 optimal weight: 10.0000 chunk 447 optimal weight: 8.9990 chunk 275 optimal weight: 20.0000 chunk 544 optimal weight: 2.9990 chunk 431 optimal weight: 7.9990 chunk 834 optimal weight: 10.0000 chunk 323 optimal weight: 5.9990 chunk 507 optimal weight: 7.9990 chunk 621 optimal weight: 20.0000 chunk 967 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 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 114 GLN ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 30 GLN d 94 GLN ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 19 ASN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 72 ASN g 20 ASN g 66 ASN h 6 GLN i 11 GLN i 18 ASN i 29 GLN ** i 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN l 38 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 104 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN n 18 GLN n 107 ASN o 104 GLN p 14 GLN q 71 ASN r 6 GLN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 HIS s 9 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN t 70 HIS u 39 ASN v 49 ASN v 78 GLN z 8 GLN C 44 GLN D 13 ASN ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN H 68 HIS ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 HIS I 88 ASN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN J 42 ASN J 69 ASN J 76 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN M 15 ASN N 36 GLN N 74 GLN ** N 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN P 39 ASN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN R 99 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS T 41 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN Y 51 ASN a 168 ASN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8101 moved from start: 0.2913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 163896 Z= 0.332 Angle : 0.778 14.330 245110 Z= 0.402 Chirality : 0.041 0.341 31338 Planarity : 0.006 0.068 13203 Dihedral : 22.890 179.605 81872 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 24.34 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.39 % Favored : 90.44 % Rotamer: Outliers : 5.98 % Allowed : 17.56 % Favored : 76.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.54 (0.10), residues: 6004 helix: -1.85 (0.11), residues: 1823 sheet: -2.43 (0.14), residues: 1047 loop : -2.64 (0.10), residues: 3134 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP b 247 HIS 0.013 0.002 HIS O 56 PHE 0.036 0.002 PHE N 38 TYR 0.021 0.002 TYR G 212 ARG 0.013 0.001 ARG n 118 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2109 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1811 time to evaluate : 6.716 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 59 GLN cc_start: 0.7889 (pt0) cc_final: 0.7585 (mt0) REVERT: b 63 ILE cc_start: 0.8426 (mt) cc_final: 0.8120 (mm) REVERT: b 78 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7609 (mt-10) REVERT: b 81 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7541 (mt-10) REVERT: b 123 ILE cc_start: 0.8117 (mm) cc_final: 0.7863 (pt) REVERT: b 131 MET cc_start: 0.8475 (mtm) cc_final: 0.7985 (mtm) REVERT: b 144 GLU cc_start: 0.7421 (pt0) cc_final: 0.7151 (pt0) REVERT: b 152 GLN cc_start: 0.7095 (mm-40) cc_final: 0.6826 (mm-40) REVERT: b 184 GLU cc_start: 0.7370 (mm-30) cc_final: 0.7067 (mm-30) REVERT: b 235 GLU cc_start: 0.5967 (mm-30) cc_final: 0.5496 (pm20) REVERT: b 237 ARG cc_start: 0.7176 (mtm-85) cc_final: 0.6871 (ttm170) REVERT: b 265 PHE cc_start: 0.8395 (m-10) cc_final: 0.8139 (m-10) REVERT: c 18 ASP cc_start: 0.8363 (t0) cc_final: 0.8156 (t0) REVERT: c 106 LYS cc_start: 0.8554 (mttt) cc_final: 0.8268 (mmtp) REVERT: c 118 PHE cc_start: 0.9015 (t80) cc_final: 0.8773 (t80) REVERT: c 126 ASN cc_start: 0.8442 (m-40) cc_final: 0.8177 (t0) REVERT: c 148 GLN cc_start: 0.8343 (mp10) cc_final: 0.8050 (mm110) REVERT: c 149 ASN cc_start: 0.8197 (t0) cc_final: 0.7598 (t0) REVERT: c 165 MET cc_start: 0.8316 (ttt) cc_final: 0.8069 (ttp) REVERT: d 30 GLN cc_start: 0.8698 (tp-100) cc_final: 0.8334 (tp-100) REVERT: e 100 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8525 (mt-10) REVERT: e 129 MET cc_start: 0.6533 (ptp) cc_final: 0.6100 (pmm) REVERT: e 137 PHE cc_start: 0.8422 (m-80) cc_final: 0.7973 (m-10) REVERT: f 102 ILE cc_start: 0.9082 (mt) cc_final: 0.8829 (tp) REVERT: f 110 HIS cc_start: 0.8314 (p-80) cc_final: 0.7902 (t70) REVERT: f 174 LYS cc_start: 0.6405 (pttp) cc_final: 0.6059 (tptt) REVERT: g 8 LYS cc_start: 0.8286 (mmmt) cc_final: 0.8062 (tppt) REVERT: g 42 LYS cc_start: 0.8250 (mttt) cc_final: 0.8037 (mmmm) REVERT: g 43 ASN cc_start: 0.8704 (m-40) cc_final: 0.8125 (p0) REVERT: h 38 MET cc_start: 0.7718 (mtt) cc_final: 0.7454 (mpp) REVERT: h 86 MET cc_start: 0.8835 (tpt) cc_final: 0.8599 (tpt) REVERT: i 124 MET cc_start: 0.6424 (mtm) cc_final: 0.4912 (mtt) REVERT: i 135 MET cc_start: 0.8941 (tpp) cc_final: 0.8682 (tpp) REVERT: j 15 TRP cc_start: 0.8744 (m100) cc_final: 0.8404 (m100) REVERT: j 91 GLU cc_start: 0.8717 (tp30) cc_final: 0.8187 (tp30) REVERT: j 95 ARG cc_start: 0.6804 (mtm110) cc_final: 0.6020 (mtm180) REVERT: j 114 LEU cc_start: 0.9080 (tp) cc_final: 0.7735 (tp) REVERT: j 118 MET cc_start: 0.8278 (mpp) cc_final: 0.7879 (mpp) REVERT: k 114 LYS cc_start: 0.8491 (tptp) cc_final: 0.8121 (tptp) REVERT: k 118 LEU cc_start: 0.8236 (mt) cc_final: 0.7879 (mt) REVERT: l 10 GLU cc_start: 0.8679 (tp30) cc_final: 0.8327 (pm20) REVERT: l 13 LYS cc_start: 0.7952 (OUTLIER) cc_final: 0.7548 (mttt) REVERT: l 55 MET cc_start: 0.8229 (tpp) cc_final: 0.7938 (mmt) REVERT: l 58 TYR cc_start: 0.7731 (p90) cc_final: 0.7267 (p90) REVERT: l 69 ARG cc_start: 0.8683 (ptp-110) cc_final: 0.8248 (ptp-170) REVERT: m 1 MET cc_start: 0.7875 (mtp) cc_final: 0.7603 (ttm) REVERT: m 45 GLN cc_start: 0.9211 (mp10) cc_final: 0.8922 (mp10) REVERT: m 114 ARG cc_start: 0.9153 (tpp80) cc_final: 0.8808 (mtp85) REVERT: n 8 ARG cc_start: 0.7950 (mtt90) cc_final: 0.7519 (mtt90) REVERT: n 20 MET cc_start: 0.8501 (tmm) cc_final: 0.7678 (tmm) REVERT: n 21 PHE cc_start: 0.8866 (m-80) cc_final: 0.8459 (m-80) REVERT: n 56 LYS cc_start: 0.5986 (mtpt) cc_final: 0.5706 (mtmt) REVERT: n 58 ASP cc_start: 0.7330 (m-30) cc_final: 0.6974 (m-30) REVERT: n 74 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8760 (tp30) REVERT: n 78 LYS cc_start: 0.8935 (tttt) cc_final: 0.8360 (ttmt) REVERT: n 80 PHE cc_start: 0.8394 (m-80) cc_final: 0.8061 (m-80) REVERT: o 21 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8848 (mm) REVERT: o 68 LYS cc_start: 0.9354 (mttt) cc_final: 0.8935 (mtpp) REVERT: o 87 ILE cc_start: 0.8973 (mm) cc_final: 0.8581 (tp) REVERT: o 97 PHE cc_start: 0.8806 (m-80) cc_final: 0.8429 (m-80) REVERT: o 99 TYR cc_start: 0.6940 (t80) cc_final: 0.6714 (t80) REVERT: p 71 ARG cc_start: 0.8592 (ttt180) cc_final: 0.8384 (ttt180) REVERT: p 81 ASP cc_start: 0.9161 (t0) cc_final: 0.8926 (m-30) REVERT: q 60 TRP cc_start: 0.8616 (m-10) cc_final: 0.8204 (m-10) REVERT: q 80 ASN cc_start: 0.9012 (t0) cc_final: 0.8540 (t0) REVERT: q 101 ASP cc_start: 0.8446 (t70) cc_final: 0.7963 (t0) REVERT: r 11 GLN cc_start: 0.9486 (mm-40) cc_final: 0.9226 (mm-40) REVERT: r 22 LEU cc_start: 0.7834 (OUTLIER) cc_final: 0.7452 (pp) REVERT: r 24 LYS cc_start: 0.8238 (ttpt) cc_final: 0.7776 (ttpp) REVERT: r 37 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8248 (mp0) REVERT: r 45 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7083 (mp0) REVERT: r 60 LYS cc_start: 0.9003 (OUTLIER) cc_final: 0.8728 (mmmm) REVERT: s 66 ILE cc_start: 0.9430 (mp) cc_final: 0.9187 (mp) REVERT: s 69 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8427 (mt) REVERT: t 1 MET cc_start: 0.5549 (mmt) cc_final: 0.4877 (mmm) REVERT: t 5 GLU cc_start: 0.8764 (mp0) cc_final: 0.8398 (mp0) REVERT: t 39 THR cc_start: 0.8842 (OUTLIER) cc_final: 0.8597 (t) REVERT: t 54 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7953 (mt-10) REVERT: t 77 ARG cc_start: 0.8686 (mtt180) cc_final: 0.8249 (mtt180) REVERT: t 84 TYR cc_start: 0.7595 (m-80) cc_final: 0.7089 (m-10) REVERT: u 5 ARG cc_start: 0.8274 (mtm-85) cc_final: 0.7702 (mtt-85) REVERT: u 17 ASP cc_start: 0.8573 (m-30) cc_final: 0.8075 (m-30) REVERT: u 38 ILE cc_start: 0.8487 (mm) cc_final: 0.8084 (mm) REVERT: u 39 ASN cc_start: 0.7707 (t0) cc_final: 0.7121 (t0) REVERT: u 46 LYS cc_start: 0.7511 (ttmt) cc_final: 0.7305 (mttm) REVERT: u 84 PHE cc_start: 0.8710 (m-80) cc_final: 0.7987 (m-80) REVERT: v 20 LEU cc_start: 0.9154 (tp) cc_final: 0.8720 (tp) REVERT: v 25 LYS cc_start: 0.7757 (mmmm) cc_final: 0.7446 (mmmt) REVERT: v 76 ASP cc_start: 0.8941 (t70) cc_final: 0.8618 (t0) REVERT: w 41 PHE cc_start: 0.9207 (m-80) cc_final: 0.9002 (m-80) REVERT: w 62 LYS cc_start: 0.7858 (mttt) cc_final: 0.7461 (mttm) REVERT: x 17 ARG cc_start: 0.7864 (mmt180) cc_final: 0.7601 (mmt180) REVERT: x 29 LEU cc_start: 0.9333 (mm) cc_final: 0.9080 (mm) REVERT: x 32 LEU cc_start: 0.8799 (mt) cc_final: 0.8584 (mp) REVERT: x 36 ARG cc_start: 0.8750 (ptm-80) cc_final: 0.8405 (ptm-80) REVERT: x 61 LYS cc_start: 0.8361 (mttt) cc_final: 0.8086 (mttt) REVERT: y 18 LEU cc_start: 0.9298 (tp) cc_final: 0.8967 (mt) REVERT: y 27 ASN cc_start: 0.9022 (m110) cc_final: 0.8718 (m110) REVERT: y 55 THR cc_start: 0.8791 (m) cc_final: 0.8436 (p) REVERT: z 28 LEU cc_start: 0.8963 (tp) cc_final: 0.8589 (tp) REVERT: z 30 ARG cc_start: 0.8547 (ptt-90) cc_final: 0.8337 (ptp90) REVERT: z 38 GLU cc_start: 0.8595 (pt0) cc_final: 0.8158 (pp20) REVERT: B 45 ASP cc_start: 0.8420 (m-30) cc_final: 0.8002 (t0) REVERT: C 9 LYS cc_start: 0.7697 (ttmt) cc_final: 0.7486 (mttp) REVERT: C 34 GLU cc_start: 0.7270 (pp20) cc_final: 0.6667 (pp20) REVERT: D 21 ARG cc_start: 0.9053 (mmt180) cc_final: 0.8800 (mmt180) REVERT: E 28 LEU cc_start: 0.9000 (tt) cc_final: 0.8795 (tt) REVERT: E 38 LYS cc_start: 0.9316 (tttt) cc_final: 0.8878 (tptt) REVERT: F 4 ARG cc_start: 0.8077 (mtt90) cc_final: 0.7732 (mtt180) REVERT: G 5 MET cc_start: 0.8426 (tpp) cc_final: 0.8221 (tpp) REVERT: G 49 PHE cc_start: 0.9131 (OUTLIER) cc_final: 0.8456 (m-80) REVERT: G 90 PHE cc_start: 0.7022 (p90) cc_final: 0.6224 (p90) REVERT: G 92 ASN cc_start: 0.8148 (p0) cc_final: 0.7883 (p0) REVERT: G 135 MET cc_start: 0.7024 (ttt) cc_final: 0.5673 (mtt) REVERT: G 147 LEU cc_start: 0.8783 (mp) cc_final: 0.8107 (tt) REVERT: G 164 ASP cc_start: 0.8366 (t0) cc_final: 0.7277 (p0) REVERT: G 167 HIS cc_start: 0.6186 (t70) cc_final: 0.5957 (t70) REVERT: G 168 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8228 (mm-30) REVERT: G 173 LYS cc_start: 0.9482 (ttmm) cc_final: 0.9142 (ttpp) REVERT: G 183 PHE cc_start: 0.8252 (m-80) cc_final: 0.8029 (m-80) REVERT: H 26 LYS cc_start: 0.7617 (tttt) cc_final: 0.6152 (tppt) REVERT: H 37 LYS cc_start: 0.9055 (mmtp) cc_final: 0.8813 (mmtm) REVERT: H 68 HIS cc_start: 0.8505 (m-70) cc_final: 0.8104 (m90) REVERT: H 109 GLU cc_start: 0.8231 (tp30) cc_final: 0.7695 (tp30) REVERT: H 128 MET cc_start: 0.6910 (mmp) cc_final: 0.6702 (mmm) REVERT: H 160 GLU cc_start: 0.6148 (tm-30) cc_final: 0.5282 (tm-30) REVERT: H 182 ASP cc_start: 0.7681 (m-30) cc_final: 0.7045 (m-30) REVERT: I 73 ASN cc_start: 0.9619 (m-40) cc_final: 0.9104 (m110) REVERT: I 104 MET cc_start: 0.8169 (mmt) cc_final: 0.7719 (tmm) REVERT: I 127 ARG cc_start: 0.9167 (mmm160) cc_final: 0.8904 (mmm-85) REVERT: I 169 TRP cc_start: 0.7685 (p90) cc_final: 0.7426 (p90) REVERT: I 197 HIS cc_start: 0.8242 (t70) cc_final: 0.8039 (t-170) REVERT: J 22 LYS cc_start: 0.7321 (tttm) cc_final: 0.7021 (tptm) REVERT: J 63 MET cc_start: 0.8283 (mpp) cc_final: 0.7868 (mmm) REVERT: J 64 GLU cc_start: 0.8666 (mp0) cc_final: 0.8202 (mp0) REVERT: J 69 ASN cc_start: 0.7826 (OUTLIER) cc_final: 0.7545 (t0) REVERT: J 81 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8247 (mp10) REVERT: J 85 LYS cc_start: 0.8118 (pttt) cc_final: 0.7892 (pttm) REVERT: J 150 GLU cc_start: 0.9406 (mp0) cc_final: 0.9166 (mp0) REVERT: K 1 MET cc_start: 0.8083 (mtm) cc_final: 0.7710 (ttm) REVERT: K 65 GLU cc_start: 0.8715 (tt0) cc_final: 0.8021 (tm-30) REVERT: K 80 PHE cc_start: 0.6857 (m-10) cc_final: 0.6616 (m-80) REVERT: K 93 LYS cc_start: 0.8448 (mmtt) cc_final: 0.7759 (tptt) REVERT: L 20 GLU cc_start: 0.8587 (mt-10) cc_final: 0.7776 (mm-30) REVERT: L 30 MET cc_start: 0.8795 (tmm) cc_final: 0.8447 (tmm) REVERT: L 100 MET cc_start: 0.8619 (ttm) cc_final: 0.8310 (ttm) REVERT: L 117 LEU cc_start: 0.9746 (mt) cc_final: 0.9493 (pp) REVERT: M 21 LYS cc_start: 0.9249 (mtpp) cc_final: 0.8986 (mttt) REVERT: M 30 LYS cc_start: 0.8799 (ttpt) cc_final: 0.8584 (mttm) REVERT: M 57 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8092 (mp0) REVERT: M 58 LEU cc_start: 0.8911 (tp) cc_final: 0.8585 (tp) REVERT: M 75 GLN cc_start: 0.8681 (tm-30) cc_final: 0.7809 (tm-30) REVERT: M 83 ARG cc_start: 0.8080 (mmt180) cc_final: 0.7124 (mmm-85) REVERT: M 91 LEU cc_start: 0.8405 (mt) cc_final: 0.8169 (mt) REVERT: M 107 LYS cc_start: 0.8212 (mmtm) cc_final: 0.8009 (mmpt) REVERT: M 110 MET cc_start: 0.8069 (ptp) cc_final: 0.7158 (ptp) REVERT: N 5 TYR cc_start: 0.6842 (m-80) cc_final: 0.6409 (m-10) REVERT: N 45 MET cc_start: 0.8427 (ppp) cc_final: 0.8131 (ppp) REVERT: N 109 GLN cc_start: 0.8084 (tp40) cc_final: 0.7696 (tp40) REVERT: N 125 GLN cc_start: 0.7604 (tp40) cc_final: 0.7321 (tp-100) REVERT: P 41 LEU cc_start: 0.9311 (mp) cc_final: 0.8319 (tt) REVERT: P 80 ASN cc_start: 0.8661 (m-40) cc_final: 0.7292 (p0) REVERT: Q 42 LYS cc_start: 0.8216 (ptmt) cc_final: 0.7914 (ptpp) REVERT: Q 53 ARG cc_start: 0.7601 (mmm-85) cc_final: 0.7117 (mmm-85) REVERT: R 94 LEU cc_start: 0.6889 (mp) cc_final: 0.6679 (mp) REVERT: S 64 ARG cc_start: 0.9041 (mtt180) cc_final: 0.8538 (mtm-85) REVERT: S 76 PHE cc_start: 0.8910 (m-80) cc_final: 0.8658 (m-80) REVERT: T 20 ASP cc_start: 0.7876 (t70) cc_final: 0.7218 (t70) REVERT: T 77 TYR cc_start: 0.8444 (t80) cc_final: 0.8199 (t80) REVERT: U 39 PHE cc_start: 0.8360 (t80) cc_final: 0.8009 (t80) REVERT: U 60 TRP cc_start: 0.8925 (m100) cc_final: 0.8214 (m100) REVERT: V 17 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.7020 (mp0) REVERT: V 20 ILE cc_start: 0.8286 (mm) cc_final: 0.7942 (mm) REVERT: V 41 THR cc_start: 0.6789 (t) cc_final: 0.6518 (t) REVERT: W 29 LYS cc_start: 0.9199 (tptp) cc_final: 0.8885 (tptp) REVERT: W 31 TYR cc_start: 0.7612 (m-80) cc_final: 0.7367 (m-80) REVERT: W 56 ARG cc_start: 0.8041 (mtm-85) cc_final: 0.7402 (tpp80) REVERT: W 60 ARG cc_start: 0.7783 (mtt180) cc_final: 0.7485 (mtt180) REVERT: W 69 TYR cc_start: 0.8080 (m-80) cc_final: 0.7840 (m-80) REVERT: X 37 SER cc_start: 0.8065 (OUTLIER) cc_final: 0.7656 (p) REVERT: Y 17 ARG cc_start: 0.8020 (ttp80) cc_final: 0.7714 (ttm-80) REVERT: Y 18 LYS cc_start: 0.9419 (mtmm) cc_final: 0.9175 (mtmm) REVERT: Y 33 LYS cc_start: 0.9601 (tppp) cc_final: 0.9337 (mtpt) REVERT: Y 74 HIS cc_start: 0.8748 (OUTLIER) cc_final: 0.8402 (t-90) REVERT: Z 34 ARG cc_start: 0.7403 (tpp-160) cc_final: 0.7011 (tpp-160) outliers start: 298 outliers final: 194 residues processed: 1919 average time/residue: 1.3927 time to fit residues: 4537.5815 Evaluate side-chains 1831 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1625 time to evaluate : 8.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain l residue 13 LYS Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 129 LYS Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 119 SER Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 48 LEU Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 60 LYS Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 33 HIS Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain F residue 25 VAL Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 104 GLU Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 144 GLU Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 37 TYR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain T residue 82 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 537 optimal weight: 5.9990 chunk 300 optimal weight: 10.0000 chunk 804 optimal weight: 10.0000 chunk 658 optimal weight: 10.0000 chunk 266 optimal weight: 20.0000 chunk 968 optimal weight: 10.0000 chunk 1046 optimal weight: 40.0000 chunk 862 optimal weight: 10.0000 chunk 960 optimal weight: 10.0000 chunk 330 optimal weight: 10.0000 chunk 777 optimal weight: 10.0000 overall best weight: 9.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN n 18 GLN n 62 ASN p 11 GLN p 114 ASN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS B 18 HIS ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN G 176 ASN ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS J 69 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 80 HIS ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 ASN ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 51 ASN ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.4474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.101 163896 Z= 0.430 Angle : 0.845 11.926 245110 Z= 0.429 Chirality : 0.044 0.368 31338 Planarity : 0.007 0.084 13203 Dihedral : 23.499 179.851 81869 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 31.66 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.09 % Favored : 87.74 % Rotamer: Outliers : 7.83 % Allowed : 20.75 % Favored : 71.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.23 (0.10), residues: 6004 helix: -1.44 (0.11), residues: 1819 sheet: -2.24 (0.15), residues: 1021 loop : -2.57 (0.10), residues: 3164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP d 78 HIS 0.017 0.002 HIS d 29 PHE 0.037 0.003 PHE D 18 TYR 0.024 0.003 TYR J 127 ARG 0.019 0.001 ARG s 95 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2069 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1679 time to evaluate : 6.213 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: b 47 ARG cc_start: 0.8397 (tpp80) cc_final: 0.7764 (tpp-160) REVERT: b 59 GLN cc_start: 0.8143 (pt0) cc_final: 0.7632 (mt0) REVERT: b 61 TYR cc_start: 0.8501 (t80) cc_final: 0.7901 (t80) REVERT: b 65 ASP cc_start: 0.7709 (OUTLIER) cc_final: 0.6304 (t0) REVERT: b 78 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7473 (mt-10) REVERT: b 81 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7800 (mt-10) REVERT: b 83 ASP cc_start: 0.8375 (t0) cc_final: 0.8125 (t0) REVERT: b 152 GLN cc_start: 0.7283 (mm-40) cc_final: 0.6973 (mm-40) REVERT: b 153 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8544 (mt) REVERT: b 172 THR cc_start: 0.9434 (OUTLIER) cc_final: 0.9084 (p) REVERT: b 184 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6714 (mm-30) REVERT: b 224 MET cc_start: 0.8486 (mtt) cc_final: 0.7640 (mtt) REVERT: c 18 ASP cc_start: 0.8500 (t0) cc_final: 0.8295 (t0) REVERT: c 106 LYS cc_start: 0.8489 (mttt) cc_final: 0.8188 (mmtp) REVERT: c 118 PHE cc_start: 0.9078 (t80) cc_final: 0.8785 (t80) REVERT: c 124 ARG cc_start: 0.8033 (ttt-90) cc_final: 0.7698 (ttt-90) REVERT: c 126 ASN cc_start: 0.8678 (m-40) cc_final: 0.8183 (t0) REVERT: c 148 GLN cc_start: 0.8242 (mp10) cc_final: 0.7688 (mm-40) REVERT: c 149 ASN cc_start: 0.8197 (t0) cc_final: 0.7749 (t0) REVERT: c 183 GLU cc_start: 0.9260 (OUTLIER) cc_final: 0.8580 (pp20) REVERT: d 29 HIS cc_start: 0.8769 (t70) cc_final: 0.8249 (t-170) REVERT: d 30 GLN cc_start: 0.8728 (tp-100) cc_final: 0.8325 (tp-100) REVERT: d 195 GLN cc_start: 0.8280 (tm-30) cc_final: 0.7732 (tm-30) REVERT: e 94 ARG cc_start: 0.9185 (tpp80) cc_final: 0.8943 (tpp-160) REVERT: e 100 GLU cc_start: 0.8953 (mt-10) cc_final: 0.8670 (mt-10) REVERT: e 129 MET cc_start: 0.5723 (ptp) cc_final: 0.5379 (pmm) REVERT: e 133 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8427 (pm20) REVERT: e 137 PHE cc_start: 0.8544 (m-80) cc_final: 0.8172 (m-80) REVERT: f 41 GLU cc_start: 0.9011 (tp30) cc_final: 0.8729 (tp30) REVERT: f 94 ARG cc_start: 0.7573 (ttp80) cc_final: 0.7194 (ttp80) REVERT: f 110 HIS cc_start: 0.8523 (p-80) cc_final: 0.8068 (t70) REVERT: g 42 LYS cc_start: 0.8120 (mttt) cc_final: 0.7834 (mmmm) REVERT: h 86 MET cc_start: 0.8997 (tpt) cc_final: 0.8753 (tpt) REVERT: i 34 ILE cc_start: 0.8277 (OUTLIER) cc_final: 0.7969 (tp) REVERT: i 116 MET cc_start: 0.4109 (ppp) cc_final: 0.3392 (ppp) REVERT: j 12 LYS cc_start: 0.8641 (pptt) cc_final: 0.8428 (pptt) REVERT: j 19 ASP cc_start: 0.7689 (t0) cc_final: 0.7315 (t0) REVERT: j 92 MET cc_start: 0.8115 (OUTLIER) cc_final: 0.7456 (tpt) REVERT: j 114 LEU cc_start: 0.9215 (tp) cc_final: 0.8119 (tp) REVERT: k 54 LYS cc_start: 0.9193 (ttpp) cc_final: 0.8958 (ttpp) REVERT: l 10 GLU cc_start: 0.8736 (tp30) cc_final: 0.8422 (pm20) REVERT: l 51 GLU cc_start: 0.8303 (mt-10) cc_final: 0.8006 (mt-10) REVERT: l 58 TYR cc_start: 0.7937 (p90) cc_final: 0.7393 (p90) REVERT: l 69 ARG cc_start: 0.8803 (ptp-110) cc_final: 0.8372 (ptp-110) REVERT: l 111 ILE cc_start: 0.8865 (mm) cc_final: 0.8659 (mm) REVERT: m 20 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7537 (tt) REVERT: m 31 PHE cc_start: 0.8982 (m-10) cc_final: 0.8772 (m-10) REVERT: m 45 GLN cc_start: 0.9279 (mp10) cc_final: 0.8945 (mp10) REVERT: m 114 ARG cc_start: 0.9158 (tpp80) cc_final: 0.8948 (mtp85) REVERT: m 118 LYS cc_start: 0.9047 (mttt) cc_final: 0.8844 (mtpt) REVERT: n 8 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7351 (mtt90) REVERT: n 20 MET cc_start: 0.8466 (tmm) cc_final: 0.7650 (tmm) REVERT: n 21 PHE cc_start: 0.8977 (m-80) cc_final: 0.8580 (m-80) REVERT: n 34 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8669 (tt) REVERT: n 35 LYS cc_start: 0.8513 (tttp) cc_final: 0.7918 (tttp) REVERT: n 56 LYS cc_start: 0.6215 (mtpt) cc_final: 0.5953 (mtmt) REVERT: n 58 ASP cc_start: 0.7335 (m-30) cc_final: 0.7058 (m-30) REVERT: n 78 LYS cc_start: 0.8898 (tttt) cc_final: 0.8576 (ttmt) REVERT: n 82 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8348 (mp0) REVERT: n 113 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8940 (tp) REVERT: o 3 LYS cc_start: 0.8995 (ttmt) cc_final: 0.8705 (tppt) REVERT: o 68 LYS cc_start: 0.9282 (mttt) cc_final: 0.9022 (mmmt) REVERT: o 87 ILE cc_start: 0.9030 (mm) cc_final: 0.8550 (tp) REVERT: o 97 PHE cc_start: 0.9074 (m-80) cc_final: 0.8521 (m-80) REVERT: o 99 TYR cc_start: 0.7272 (t80) cc_final: 0.6747 (t80) REVERT: o 104 GLN cc_start: 0.9061 (tm-30) cc_final: 0.8853 (tm-30) REVERT: p 26 GLU cc_start: 0.8232 (tp30) cc_final: 0.7806 (tp30) REVERT: p 47 ILE cc_start: 0.9525 (OUTLIER) cc_final: 0.9291 (mp) REVERT: p 81 ASP cc_start: 0.9285 (t0) cc_final: 0.9000 (m-30) REVERT: q 60 TRP cc_start: 0.8577 (m-10) cc_final: 0.8240 (m-10) REVERT: q 80 ASN cc_start: 0.9113 (t0) cc_final: 0.8551 (t0) REVERT: q 101 ASP cc_start: 0.8645 (t70) cc_final: 0.8107 (t0) REVERT: r 22 LEU cc_start: 0.7871 (OUTLIER) cc_final: 0.7576 (pp) REVERT: r 24 LYS cc_start: 0.8092 (ttpt) cc_final: 0.7595 (ttpp) REVERT: r 37 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8332 (mp0) REVERT: r 71 LYS cc_start: 0.8752 (tttt) cc_final: 0.8400 (tptm) REVERT: s 61 ASN cc_start: 0.9033 (m-40) cc_final: 0.8571 (t0) REVERT: s 66 ILE cc_start: 0.9277 (mp) cc_final: 0.8934 (mp) REVERT: s 69 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8420 (mt) REVERT: t 1 MET cc_start: 0.5644 (mmt) cc_final: 0.5125 (mmm) REVERT: t 5 GLU cc_start: 0.9063 (mp0) cc_final: 0.8851 (mp0) REVERT: t 39 THR cc_start: 0.8726 (OUTLIER) cc_final: 0.8514 (t) REVERT: t 77 ARG cc_start: 0.8401 (mtt180) cc_final: 0.8030 (mtm-85) REVERT: t 84 TYR cc_start: 0.7711 (m-80) cc_final: 0.7109 (m-10) REVERT: u 17 ASP cc_start: 0.8595 (m-30) cc_final: 0.8072 (m-30) REVERT: u 23 LYS cc_start: 0.8000 (ptpp) cc_final: 0.7759 (ptpp) REVERT: u 38 ILE cc_start: 0.8690 (mm) cc_final: 0.8327 (mm) REVERT: u 39 ASN cc_start: 0.7654 (t0) cc_final: 0.7440 (t0) REVERT: u 46 LYS cc_start: 0.7602 (ttmt) cc_final: 0.7385 (mttm) REVERT: u 84 PHE cc_start: 0.8528 (m-80) cc_final: 0.7844 (m-80) REVERT: v 1 MET cc_start: 0.7586 (ppp) cc_final: 0.7325 (ppp) REVERT: v 20 LEU cc_start: 0.9169 (tp) cc_final: 0.8701 (tp) REVERT: v 25 LYS cc_start: 0.7951 (mmmm) cc_final: 0.7605 (mmmt) REVERT: w 36 GLN cc_start: 0.8766 (pt0) cc_final: 0.8235 (pm20) REVERT: w 62 LYS cc_start: 0.7768 (mttt) cc_final: 0.7450 (mttm) REVERT: w 79 GLU cc_start: 0.8553 (tp30) cc_final: 0.8043 (tp30) REVERT: x 17 ARG cc_start: 0.8069 (mmt180) cc_final: 0.7580 (mmt180) REVERT: x 29 LEU cc_start: 0.9241 (mm) cc_final: 0.8948 (mm) REVERT: x 36 ARG cc_start: 0.8994 (ptm-80) cc_final: 0.8637 (ptm-80) REVERT: x 55 MET cc_start: 0.8986 (ttp) cc_final: 0.8756 (ttp) REVERT: x 61 LYS cc_start: 0.8392 (mttt) cc_final: 0.8023 (mttt) REVERT: y 5 GLU cc_start: 0.9326 (mt-10) cc_final: 0.8751 (mt-10) REVERT: y 18 LEU cc_start: 0.9291 (tp) cc_final: 0.8989 (mt) REVERT: y 24 GLU cc_start: 0.9212 (mt-10) cc_final: 0.9009 (tt0) REVERT: y 27 ASN cc_start: 0.9103 (m110) cc_final: 0.8845 (m110) REVERT: y 49 ASP cc_start: 0.9345 (OUTLIER) cc_final: 0.8930 (p0) REVERT: y 52 ARG cc_start: 0.8714 (tpp80) cc_final: 0.7688 (ttp80) REVERT: y 60 LYS cc_start: 0.8784 (mttt) cc_final: 0.8564 (ttpp) REVERT: z 31 ILE cc_start: 0.8951 (OUTLIER) cc_final: 0.8538 (tt) REVERT: C 34 GLU cc_start: 0.7433 (pp20) cc_final: 0.6782 (pp20) REVERT: F 4 ARG cc_start: 0.8065 (mtt90) cc_final: 0.7766 (mtt180) REVERT: F 12 ARG cc_start: 0.8696 (mmp-170) cc_final: 0.8478 (mmp80) REVERT: G 22 TRP cc_start: 0.8227 (OUTLIER) cc_final: 0.7881 (p-90) REVERT: G 44 LYS cc_start: 0.9462 (mmtt) cc_final: 0.9178 (mmtm) REVERT: G 90 PHE cc_start: 0.7278 (p90) cc_final: 0.6472 (p90) REVERT: G 92 ASN cc_start: 0.8218 (p0) cc_final: 0.7945 (p0) REVERT: G 135 MET cc_start: 0.6899 (ttt) cc_final: 0.5699 (mtt) REVERT: G 164 ASP cc_start: 0.8575 (t0) cc_final: 0.7643 (t0) REVERT: G 167 HIS cc_start: 0.6243 (t70) cc_final: 0.5954 (t70) REVERT: G 168 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8198 (mp0) REVERT: G 197 PHE cc_start: 0.8329 (m-80) cc_final: 0.7687 (m-80) REVERT: H 26 LYS cc_start: 0.7672 (tttt) cc_final: 0.7265 (tttt) REVERT: H 28 PHE cc_start: 0.8315 (t80) cc_final: 0.7525 (m-80) REVERT: H 39 ARG cc_start: 0.8275 (ttm-80) cc_final: 0.7950 (ttm-80) REVERT: H 68 HIS cc_start: 0.8506 (m-70) cc_final: 0.8072 (m-70) REVERT: H 109 GLU cc_start: 0.8214 (tp30) cc_final: 0.7736 (tp30) REVERT: H 130 ARG cc_start: 0.8102 (mtt90) cc_final: 0.7833 (mtt90) REVERT: H 182 ASP cc_start: 0.7460 (m-30) cc_final: 0.6839 (m-30) REVERT: H 184 ASN cc_start: 0.6487 (OUTLIER) cc_final: 0.6272 (t0) REVERT: I 18 LEU cc_start: 0.8376 (OUTLIER) cc_final: 0.7422 (mm) REVERT: I 33 ILE cc_start: 0.6933 (mt) cc_final: 0.6318 (mt) REVERT: I 73 ASN cc_start: 0.9570 (m-40) cc_final: 0.9114 (m110) REVERT: I 77 GLU cc_start: 0.9085 (tm-30) cc_final: 0.8765 (tm-30) REVERT: I 104 MET cc_start: 0.8228 (mmt) cc_final: 0.7613 (tmm) REVERT: I 127 ARG cc_start: 0.9350 (mmm160) cc_final: 0.9025 (mmm-85) REVERT: I 158 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9234 (mm) REVERT: J 22 LYS cc_start: 0.7879 (tttm) cc_final: 0.7455 (tptm) REVERT: J 61 LYS cc_start: 0.8534 (tttp) cc_final: 0.7920 (ttpp) REVERT: J 64 GLU cc_start: 0.8638 (mp0) cc_final: 0.8185 (mp0) REVERT: J 81 GLN cc_start: 0.8931 (mm-40) cc_final: 0.8321 (mp10) REVERT: J 85 LYS cc_start: 0.8153 (pttt) cc_final: 0.7686 (pttm) REVERT: J 96 GLN cc_start: 0.8141 (tm-30) cc_final: 0.7798 (tm-30) REVERT: J 150 GLU cc_start: 0.9425 (mp0) cc_final: 0.9190 (mp0) REVERT: K 65 GLU cc_start: 0.8548 (tt0) cc_final: 0.8261 (pt0) REVERT: K 78 PHE cc_start: 0.9116 (OUTLIER) cc_final: 0.8813 (m-10) REVERT: K 93 LYS cc_start: 0.8694 (mmtt) cc_final: 0.7938 (tptt) REVERT: L 16 LYS cc_start: 0.8829 (mtmt) cc_final: 0.8170 (mtpt) REVERT: L 20 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8113 (mm-30) REVERT: L 43 TYR cc_start: 0.7421 (m-10) cc_final: 0.6599 (m-10) REVERT: L 85 GLN cc_start: 0.7897 (tp-100) cc_final: 0.7329 (tp-100) REVERT: L 100 MET cc_start: 0.8586 (ttm) cc_final: 0.8157 (ttm) REVERT: L 117 LEU cc_start: 0.9657 (mt) cc_final: 0.9397 (pp) REVERT: M 21 LYS cc_start: 0.9252 (mtpp) cc_final: 0.8929 (mttt) REVERT: M 57 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8241 (mp0) REVERT: M 58 LEU cc_start: 0.8862 (tp) cc_final: 0.8272 (tp) REVERT: M 75 GLN cc_start: 0.8573 (tm-30) cc_final: 0.7484 (tm-30) REVERT: M 83 ARG cc_start: 0.8304 (mmt180) cc_final: 0.7243 (mmm-85) REVERT: M 85 TYR cc_start: 0.8330 (m-80) cc_final: 0.7637 (m-80) REVERT: M 110 MET cc_start: 0.8058 (ptp) cc_final: 0.7114 (ptp) REVERT: N 45 MET cc_start: 0.8602 (ppp) cc_final: 0.8269 (ppp) REVERT: O 5 ARG cc_start: 0.7911 (tpm170) cc_final: 0.7595 (tpm170) REVERT: O 72 ARG cc_start: 0.7981 (mmt-90) cc_final: 0.6556 (mmt-90) REVERT: P 64 VAL cc_start: 0.9294 (m) cc_final: 0.8659 (p) REVERT: P 80 ASN cc_start: 0.8763 (m-40) cc_final: 0.7457 (p0) REVERT: Q 42 LYS cc_start: 0.8222 (ptmt) cc_final: 0.7895 (ptpp) REVERT: Q 53 ARG cc_start: 0.7733 (mmm-85) cc_final: 0.7308 (mmm-85) REVERT: R 106 ARG cc_start: 0.8347 (mmm-85) cc_final: 0.7487 (mmm-85) REVERT: S 8 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7570 (ptt-90) REVERT: S 64 ARG cc_start: 0.8796 (mtt180) cc_final: 0.8431 (mtm-85) REVERT: T 63 ARG cc_start: 0.8545 (mmm160) cc_final: 0.7913 (mmm160) REVERT: T 72 LYS cc_start: 0.8629 (tmtt) cc_final: 0.8381 (tmtt) REVERT: U 1 MET cc_start: 0.6296 (tpt) cc_final: 0.5529 (tpt) REVERT: U 34 GLU cc_start: 0.8683 (pm20) cc_final: 0.7178 (pm20) REVERT: U 39 PHE cc_start: 0.8380 (t80) cc_final: 0.7954 (t80) REVERT: U 45 GLU cc_start: 0.8731 (tp30) cc_final: 0.8444 (tp30) REVERT: U 53 ASP cc_start: 0.9184 (OUTLIER) cc_final: 0.8637 (m-30) REVERT: U 60 TRP cc_start: 0.8895 (m100) cc_final: 0.8143 (m-10) REVERT: V 8 GLN cc_start: 0.7670 (pp30) cc_final: 0.7457 (pp30) REVERT: V 20 ILE cc_start: 0.8400 (mm) cc_final: 0.7965 (mm) REVERT: V 41 THR cc_start: 0.7167 (t) cc_final: 0.6907 (t) REVERT: W 29 LYS cc_start: 0.9324 (tptp) cc_final: 0.9025 (tptp) REVERT: W 31 TYR cc_start: 0.7707 (m-80) cc_final: 0.7375 (m-80) REVERT: W 56 ARG cc_start: 0.8040 (mtm-85) cc_final: 0.7459 (tpp80) REVERT: W 63 TYR cc_start: 0.9188 (t80) cc_final: 0.8726 (t80) REVERT: X 20 LYS cc_start: 0.9497 (ptmt) cc_final: 0.9220 (tptp) REVERT: X 65 MET cc_start: 0.8335 (ptt) cc_final: 0.8039 (pmm) REVERT: Y 54 GLN cc_start: 0.8575 (OUTLIER) cc_final: 0.8283 (tm-30) REVERT: Y 59 ARG cc_start: 0.8808 (ttm110) cc_final: 0.8179 (mtt-85) REVERT: Y 70 LYS cc_start: 0.9190 (ttmt) cc_final: 0.8956 (ttmt) REVERT: Z 11 PHE cc_start: 0.7087 (OUTLIER) cc_final: 0.6828 (m-80) outliers start: 390 outliers final: 267 residues processed: 1860 average time/residue: 1.4035 time to fit residues: 4443.9054 Evaluate side-chains 1825 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1534 time to evaluate : 6.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 65 ASP Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 93 GLU Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 45 GLU Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 19 GLN Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 59 GLU Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 53 LYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 184 ASN Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 37 TYR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 109 LYS Chi-restraints excluded: chain S residue 4 SER Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 957 optimal weight: 8.9990 chunk 728 optimal weight: 10.0000 chunk 502 optimal weight: 1.9990 chunk 107 optimal weight: 4.9990 chunk 462 optimal weight: 10.0000 chunk 650 optimal weight: 10.0000 chunk 972 optimal weight: 10.0000 chunk 1029 optimal weight: 20.0000 chunk 508 optimal weight: 6.9990 chunk 921 optimal weight: 10.0000 chunk 277 optimal weight: 20.0000 overall best weight: 6.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 29 HIS ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN l 54 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 62 ASN n 107 ASN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 18 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 33 HIS ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 18 HIS F 35 GLN ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS G 57 ASN ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 GLN J 11 GLN J 42 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN S 65 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN Z 63 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.4729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 163896 Z= 0.312 Angle : 0.704 12.386 245110 Z= 0.361 Chirality : 0.039 0.340 31338 Planarity : 0.005 0.061 13203 Dihedral : 23.496 179.218 81869 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 24.81 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.71 % Favored : 90.16 % Rotamer: Outliers : 7.63 % Allowed : 24.08 % Favored : 68.29 % 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: -2.91 (0.10), residues: 6004 helix: -1.02 (0.11), residues: 1829 sheet: -2.17 (0.15), residues: 1087 loop : -2.42 (0.11), residues: 3088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP c 125 HIS 0.013 0.002 HIS I 119 PHE 0.033 0.002 PHE N 38 TYR 0.039 0.002 TYR J 127 ARG 0.009 0.001 ARG u 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2049 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 1669 time to evaluate : 6.800 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 59 GLN cc_start: 0.8145 (pt0) cc_final: 0.7645 (mt0) REVERT: b 61 TYR cc_start: 0.8451 (t80) cc_final: 0.7962 (t80) REVERT: b 63 ILE cc_start: 0.8706 (mt) cc_final: 0.8504 (mp) REVERT: b 78 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7523 (mt-10) REVERT: b 81 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7753 (mt-10) REVERT: b 83 ASP cc_start: 0.8126 (t0) cc_final: 0.7840 (t0) REVERT: b 123 ILE cc_start: 0.7765 (mm) cc_final: 0.7285 (pt) REVERT: b 152 GLN cc_start: 0.7033 (mm-40) cc_final: 0.6782 (mm-40) REVERT: b 172 THR cc_start: 0.9423 (OUTLIER) cc_final: 0.9148 (p) REVERT: b 184 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6891 (mm-30) REVERT: b 224 MET cc_start: 0.8626 (mtt) cc_final: 0.7789 (mtt) REVERT: b 235 GLU cc_start: 0.5753 (mm-30) cc_final: 0.5197 (pm20) REVERT: c 82 PHE cc_start: 0.8695 (m-80) cc_final: 0.8362 (m-80) REVERT: c 106 LYS cc_start: 0.8542 (mttt) cc_final: 0.8226 (mttp) REVERT: c 118 PHE cc_start: 0.9075 (t80) cc_final: 0.8716 (t80) REVERT: c 126 ASN cc_start: 0.8670 (m-40) cc_final: 0.8255 (t0) REVERT: c 148 GLN cc_start: 0.8259 (mp10) cc_final: 0.7687 (mm-40) REVERT: c 149 ASN cc_start: 0.8127 (t0) cc_final: 0.7463 (t0) REVERT: c 165 MET cc_start: 0.8340 (ttp) cc_final: 0.8098 (ttp) REVERT: c 183 GLU cc_start: 0.8943 (OUTLIER) cc_final: 0.8671 (pm20) REVERT: d 30 GLN cc_start: 0.8596 (tp-100) cc_final: 0.8124 (tp-100) REVERT: d 47 LYS cc_start: 0.7308 (OUTLIER) cc_final: 0.7005 (ptpt) REVERT: d 195 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7597 (tm-30) REVERT: e 62 GLN cc_start: 0.8680 (pm20) cc_final: 0.8412 (pm20) REVERT: e 78 ILE cc_start: 0.9116 (pt) cc_final: 0.8843 (pt) REVERT: e 100 GLU cc_start: 0.8972 (mt-10) cc_final: 0.8692 (mt-10) REVERT: e 129 MET cc_start: 0.5719 (ptp) cc_final: 0.5206 (pmm) REVERT: e 133 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8504 (pm20) REVERT: e 137 PHE cc_start: 0.8415 (m-80) cc_final: 0.8131 (m-10) REVERT: f 94 ARG cc_start: 0.7442 (ttp80) cc_final: 0.7121 (ttp80) REVERT: f 110 HIS cc_start: 0.8557 (p-80) cc_final: 0.8057 (t70) REVERT: g 42 LYS cc_start: 0.8143 (mttt) cc_final: 0.7809 (mmmm) REVERT: h 38 MET cc_start: 0.7459 (mpp) cc_final: 0.6901 (mpp) REVERT: h 86 MET cc_start: 0.8915 (OUTLIER) cc_final: 0.8388 (tpt) REVERT: j 15 TRP cc_start: 0.8713 (m100) cc_final: 0.8337 (m100) REVERT: j 92 MET cc_start: 0.8005 (OUTLIER) cc_final: 0.7427 (tmm) REVERT: j 114 LEU cc_start: 0.8967 (tp) cc_final: 0.7946 (tp) REVERT: j 118 MET cc_start: 0.8065 (mpp) cc_final: 0.7769 (mpp) REVERT: k 9 ASN cc_start: 0.7491 (m-40) cc_final: 0.6651 (m-40) REVERT: k 54 LYS cc_start: 0.9216 (ttpp) cc_final: 0.9006 (ttpp) REVERT: k 110 GLU cc_start: 0.8138 (pt0) cc_final: 0.7730 (pt0) REVERT: l 10 GLU cc_start: 0.8792 (tp30) cc_final: 0.8312 (pm20) REVERT: l 48 ARG cc_start: 0.7907 (mtm-85) cc_final: 0.7369 (mtm-85) REVERT: l 58 TYR cc_start: 0.7877 (p90) cc_final: 0.7380 (p90) REVERT: m 1 MET cc_start: 0.7891 (mtp) cc_final: 0.7571 (ttm) REVERT: m 45 GLN cc_start: 0.9242 (mp10) cc_final: 0.8891 (mp10) REVERT: m 90 GLU cc_start: 0.6915 (mm-30) cc_final: 0.6688 (mm-30) REVERT: m 100 LYS cc_start: 0.8457 (tptt) cc_final: 0.7882 (tttm) REVERT: n 20 MET cc_start: 0.8434 (tmm) cc_final: 0.7634 (tmm) REVERT: n 24 MET cc_start: 0.7783 (ptt) cc_final: 0.7563 (ptt) REVERT: n 35 LYS cc_start: 0.8479 (tttp) cc_final: 0.8016 (mttp) REVERT: n 56 LYS cc_start: 0.6167 (mtpt) cc_final: 0.5872 (mtmt) REVERT: n 58 ASP cc_start: 0.7328 (m-30) cc_final: 0.6999 (m-30) REVERT: n 78 LYS cc_start: 0.8922 (tttt) cc_final: 0.8647 (tttt) REVERT: n 80 PHE cc_start: 0.8461 (m-80) cc_final: 0.8085 (m-10) REVERT: n 82 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8339 (mp0) REVERT: o 3 LYS cc_start: 0.9042 (ttmt) cc_final: 0.8661 (ttmt) REVERT: o 68 LYS cc_start: 0.9361 (mttt) cc_final: 0.9069 (mmmt) REVERT: o 85 LYS cc_start: 0.7829 (mttt) cc_final: 0.7618 (mttt) REVERT: o 87 ILE cc_start: 0.9035 (mm) cc_final: 0.8546 (tp) REVERT: o 97 PHE cc_start: 0.9061 (m-80) cc_final: 0.8487 (m-80) REVERT: p 26 GLU cc_start: 0.8102 (tp30) cc_final: 0.7739 (tp30) REVERT: p 81 ASP cc_start: 0.9205 (t0) cc_final: 0.8949 (m-30) REVERT: q 4 LYS cc_start: 0.8699 (ptpt) cc_final: 0.8252 (ptmm) REVERT: q 60 TRP cc_start: 0.8545 (m-10) cc_final: 0.8121 (m-10) REVERT: q 80 ASN cc_start: 0.9125 (t0) cc_final: 0.8739 (t0) REVERT: q 96 ASP cc_start: 0.8928 (t70) cc_final: 0.8578 (t70) REVERT: q 101 ASP cc_start: 0.8528 (OUTLIER) cc_final: 0.8208 (t0) REVERT: r 22 LEU cc_start: 0.7780 (OUTLIER) cc_final: 0.7328 (pp) REVERT: r 24 LYS cc_start: 0.8179 (ttpt) cc_final: 0.7608 (ttpp) REVERT: r 37 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8226 (mp0) REVERT: r 71 LYS cc_start: 0.8522 (tttt) cc_final: 0.8256 (tptm) REVERT: r 79 ARG cc_start: 0.7779 (ptt180) cc_final: 0.7566 (ptt180) REVERT: s 66 ILE cc_start: 0.9303 (mp) cc_final: 0.8941 (mp) REVERT: s 69 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8439 (mt) REVERT: t 1 MET cc_start: 0.5637 (mmt) cc_final: 0.5030 (mmm) REVERT: t 5 GLU cc_start: 0.8979 (mp0) cc_final: 0.8586 (mp0) REVERT: t 39 THR cc_start: 0.8804 (OUTLIER) cc_final: 0.8584 (t) REVERT: t 54 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8284 (mt-10) REVERT: t 77 ARG cc_start: 0.8379 (mtt180) cc_final: 0.8042 (mtm-85) REVERT: t 84 TYR cc_start: 0.7629 (m-80) cc_final: 0.6947 (m-10) REVERT: u 17 ASP cc_start: 0.8705 (m-30) cc_final: 0.8271 (m-30) REVERT: u 38 ILE cc_start: 0.8702 (mm) cc_final: 0.8425 (mm) REVERT: u 39 ASN cc_start: 0.7659 (OUTLIER) cc_final: 0.7389 (t0) REVERT: u 65 GLN cc_start: 0.8751 (mp10) cc_final: 0.8405 (mt0) REVERT: v 19 ARG cc_start: 0.9087 (ttm110) cc_final: 0.8427 (ttm110) REVERT: v 20 LEU cc_start: 0.9151 (tp) cc_final: 0.8684 (tp) REVERT: v 76 ASP cc_start: 0.8913 (t0) cc_final: 0.8670 (t0) REVERT: v 87 GLN cc_start: 0.8382 (mt0) cc_final: 0.8159 (mp10) REVERT: w 33 ILE cc_start: 0.8902 (mp) cc_final: 0.8551 (tp) REVERT: w 36 GLN cc_start: 0.8704 (pt0) cc_final: 0.8481 (pm20) REVERT: w 62 LYS cc_start: 0.7903 (mttt) cc_final: 0.7519 (mttm) REVERT: x 5 GLN cc_start: 0.8622 (mm-40) cc_final: 0.7851 (mt0) REVERT: x 17 ARG cc_start: 0.8025 (mmt180) cc_final: 0.7504 (mmt180) REVERT: x 36 ARG cc_start: 0.8989 (ptm-80) cc_final: 0.8529 (ptm-80) REVERT: x 56 ARG cc_start: 0.7650 (mtp180) cc_final: 0.7373 (mtp180) REVERT: y 1 MET cc_start: 0.8160 (tpp) cc_final: 0.7907 (tpp) REVERT: y 49 ASP cc_start: 0.9310 (m-30) cc_final: 0.9001 (p0) REVERT: y 52 ARG cc_start: 0.8654 (tpp80) cc_final: 0.7668 (ttp80) REVERT: y 55 THR cc_start: 0.8857 (p) cc_final: 0.8470 (p) REVERT: y 60 LYS cc_start: 0.8798 (mttt) cc_final: 0.8546 (ttpp) REVERT: C 34 GLU cc_start: 0.7556 (pp20) cc_final: 0.6954 (pp20) REVERT: D 22 MET cc_start: 0.8095 (mmm) cc_final: 0.7887 (mmm) REVERT: D 28 ARG cc_start: 0.8596 (mtm-85) cc_final: 0.8289 (mtm-85) REVERT: F 4 ARG cc_start: 0.8102 (mtt90) cc_final: 0.7762 (mtt180) REVERT: F 12 ARG cc_start: 0.8728 (mmp-170) cc_final: 0.8417 (mmp80) REVERT: G 22 TRP cc_start: 0.8231 (OUTLIER) cc_final: 0.7991 (p-90) REVERT: G 90 PHE cc_start: 0.7145 (p90) cc_final: 0.6565 (p90) REVERT: G 108 GLN cc_start: 0.9361 (mm110) cc_final: 0.9061 (mm110) REVERT: G 117 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8528 (mt-10) REVERT: G 135 MET cc_start: 0.6817 (ttt) cc_final: 0.5702 (mtt) REVERT: G 164 ASP cc_start: 0.8399 (t0) cc_final: 0.7271 (p0) REVERT: G 168 GLU cc_start: 0.8816 (mm-30) cc_final: 0.7768 (mt-10) REVERT: G 183 PHE cc_start: 0.7816 (m-80) cc_final: 0.7261 (m-80) REVERT: G 197 PHE cc_start: 0.8208 (m-80) cc_final: 0.7768 (m-80) REVERT: H 5 HIS cc_start: 0.8571 (t-90) cc_final: 0.8164 (t70) REVERT: H 26 LYS cc_start: 0.7634 (tttt) cc_final: 0.6859 (tttt) REVERT: H 28 PHE cc_start: 0.8184 (t80) cc_final: 0.7328 (m-80) REVERT: H 39 ARG cc_start: 0.8312 (ttm-80) cc_final: 0.7901 (ttm-80) REVERT: H 68 HIS cc_start: 0.8401 (m-70) cc_final: 0.7950 (m-70) REVERT: H 109 GLU cc_start: 0.8102 (tp30) cc_final: 0.7607 (tp30) REVERT: H 143 LEU cc_start: 0.8664 (mm) cc_final: 0.8428 (mm) REVERT: H 151 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8495 (pt0) REVERT: H 160 GLU cc_start: 0.5956 (tm-30) cc_final: 0.5207 (tm-30) REVERT: H 169 GLU cc_start: 0.6951 (mp0) cc_final: 0.6747 (mp0) REVERT: H 182 ASP cc_start: 0.7454 (m-30) cc_final: 0.6863 (m-30) REVERT: H 192 TYR cc_start: 0.7606 (OUTLIER) cc_final: 0.7086 (t80) REVERT: I 14 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7256 (tm-30) REVERT: I 18 LEU cc_start: 0.8428 (mm) cc_final: 0.7582 (mm) REVERT: I 71 PHE cc_start: 0.9340 (t80) cc_final: 0.8936 (t80) REVERT: I 73 ASN cc_start: 0.9594 (m-40) cc_final: 0.9167 (m110) REVERT: I 77 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8836 (tm-30) REVERT: I 104 MET cc_start: 0.7958 (mmt) cc_final: 0.7552 (tmm) REVERT: I 127 ARG cc_start: 0.9274 (mmm160) cc_final: 0.8987 (mmm-85) REVERT: I 158 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9273 (mm) REVERT: I 196 GLU cc_start: 0.8624 (pp20) cc_final: 0.8379 (pp20) REVERT: J 11 GLN cc_start: 0.7539 (OUTLIER) cc_final: 0.7246 (pm20) REVERT: J 22 LYS cc_start: 0.7760 (tttm) cc_final: 0.7350 (tptm) REVERT: J 64 GLU cc_start: 0.8739 (mp0) cc_final: 0.8320 (mp0) REVERT: J 81 GLN cc_start: 0.8856 (mm-40) cc_final: 0.8252 (mp10) REVERT: J 85 LYS cc_start: 0.8029 (pttt) cc_final: 0.7779 (pttm) REVERT: J 96 GLN cc_start: 0.7854 (tm-30) cc_final: 0.7272 (tm-30) REVERT: J 111 ARG cc_start: 0.8874 (tpp80) cc_final: 0.8610 (tpp80) REVERT: J 150 GLU cc_start: 0.9417 (mp0) cc_final: 0.9113 (mp0) REVERT: K 5 GLU cc_start: 0.8722 (tt0) cc_final: 0.7857 (tt0) REVERT: K 80 PHE cc_start: 0.6945 (m-80) cc_final: 0.6639 (m-80) REVERT: K 93 LYS cc_start: 0.8744 (mmtt) cc_final: 0.8012 (tptt) REVERT: L 16 LYS cc_start: 0.8759 (mtmt) cc_final: 0.8352 (mtmt) REVERT: L 20 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8124 (mm-30) REVERT: L 30 MET cc_start: 0.9045 (tmm) cc_final: 0.8788 (tmm) REVERT: L 46 LEU cc_start: 0.9285 (mt) cc_final: 0.9020 (pp) REVERT: L 115 MET cc_start: 0.8124 (tpp) cc_final: 0.7773 (mpp) REVERT: L 117 LEU cc_start: 0.9644 (mt) cc_final: 0.9404 (pp) REVERT: L 143 MET cc_start: 0.9000 (mtm) cc_final: 0.8794 (ptm) REVERT: M 21 LYS cc_start: 0.9289 (mtpp) cc_final: 0.8965 (mttt) REVERT: M 30 LYS cc_start: 0.8845 (ttpt) cc_final: 0.8555 (mmtm) REVERT: M 57 GLU cc_start: 0.9237 (mm-30) cc_final: 0.8249 (mp0) REVERT: M 75 GLN cc_start: 0.8720 (tm-30) cc_final: 0.8411 (tm-30) REVERT: M 83 ARG cc_start: 0.8263 (mmt180) cc_final: 0.7065 (mmm-85) REVERT: M 110 MET cc_start: 0.8024 (ptp) cc_final: 0.7027 (ptp) REVERT: M 116 ARG cc_start: 0.8623 (mtp-110) cc_final: 0.8247 (mtp-110) REVERT: N 45 MET cc_start: 0.8588 (ppp) cc_final: 0.8219 (ppp) REVERT: O 72 ARG cc_start: 0.7992 (mmt-90) cc_final: 0.7239 (mmt180) REVERT: P 41 LEU cc_start: 0.9369 (mp) cc_final: 0.9059 (mt) REVERT: P 64 VAL cc_start: 0.9048 (m) cc_final: 0.8791 (p) REVERT: P 80 ASN cc_start: 0.8418 (m-40) cc_final: 0.7329 (p0) REVERT: Q 42 LYS cc_start: 0.8128 (ptmt) cc_final: 0.7787 (ptpp) REVERT: Q 53 ARG cc_start: 0.7669 (mmm-85) cc_final: 0.7218 (mmm-85) REVERT: R 89 ARG cc_start: 0.8577 (mmm160) cc_final: 0.8332 (ttm-80) REVERT: R 106 ARG cc_start: 0.8335 (mmm-85) cc_final: 0.7398 (mmm-85) REVERT: S 47 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8908 (mm) REVERT: S 76 PHE cc_start: 0.8940 (m-80) cc_final: 0.8636 (m-80) REVERT: T 20 ASP cc_start: 0.7393 (t70) cc_final: 0.7182 (t0) REVERT: T 72 LYS cc_start: 0.8631 (tmtt) cc_final: 0.8350 (tmtt) REVERT: U 25 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.8139 (mtm180) REVERT: U 34 GLU cc_start: 0.8504 (pm20) cc_final: 0.6939 (pm20) REVERT: U 39 PHE cc_start: 0.8353 (t80) cc_final: 0.7967 (t80) REVERT: U 45 GLU cc_start: 0.8794 (tp30) cc_final: 0.8489 (tp30) REVERT: U 53 ASP cc_start: 0.8788 (OUTLIER) cc_final: 0.8368 (t0) REVERT: U 60 TRP cc_start: 0.8788 (m100) cc_final: 0.8164 (m-10) REVERT: U 74 LEU cc_start: 0.9584 (mp) cc_final: 0.9331 (tt) REVERT: V 20 ILE cc_start: 0.8307 (mm) cc_final: 0.7846 (mm) REVERT: W 29 LYS cc_start: 0.9274 (tptp) cc_final: 0.8956 (tptp) REVERT: W 31 TYR cc_start: 0.7769 (m-80) cc_final: 0.7527 (m-80) REVERT: W 56 ARG cc_start: 0.8071 (mtm-85) cc_final: 0.7517 (tpp80) REVERT: W 63 TYR cc_start: 0.9081 (t80) cc_final: 0.8814 (t80) REVERT: X 17 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8685 (ptpt) REVERT: X 20 LYS cc_start: 0.9467 (ptmt) cc_final: 0.9200 (tptp) REVERT: X 69 LYS cc_start: 0.8698 (ptpt) cc_final: 0.8385 (pttt) REVERT: Y 23 ARG cc_start: 0.8676 (mmm-85) cc_final: 0.8168 (mtt90) REVERT: Y 24 ARG cc_start: 0.8691 (mtp180) cc_final: 0.8324 (mtt180) REVERT: Y 28 ARG cc_start: 0.8120 (mtt90) cc_final: 0.7909 (tpp80) REVERT: Y 54 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.8249 (tm-30) REVERT: Z 27 VAL cc_start: 0.8636 (m) cc_final: 0.8222 (t) REVERT: Z 38 GLU cc_start: 0.6930 (tp30) cc_final: 0.6707 (tp30) outliers start: 380 outliers final: 269 residues processed: 1839 average time/residue: 1.3496 time to fit residues: 4249.5751 Evaluate side-chains 1864 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1573 time to evaluate : 6.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 24 ASN Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 92 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 101 ASP Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 53 LYS Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 38 HIS Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 14 VAL 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 86 LEU Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain J residue 11 GLN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 4 SER Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 65 GLN Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 35 SER 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 64 LEU Chi-restraints excluded: chain X residue 17 LYS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 857 optimal weight: 10.0000 chunk 584 optimal weight: 20.0000 chunk 14 optimal weight: 5.9990 chunk 766 optimal weight: 20.0000 chunk 424 optimal weight: 0.9990 chunk 878 optimal weight: 10.0000 chunk 711 optimal weight: 20.0000 chunk 1 optimal weight: 6.9990 chunk 525 optimal weight: 8.9990 chunk 923 optimal weight: 10.0000 chunk 259 optimal weight: 7.9990 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 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 62 ASN n 107 ASN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 42 ASN J 72 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 51 ASN Y 54 GLN Y 67 HIS Z 63 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.5015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 163896 Z= 0.300 Angle : 0.698 11.807 245110 Z= 0.357 Chirality : 0.039 0.332 31338 Planarity : 0.005 0.083 13203 Dihedral : 23.555 179.559 81869 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 25.81 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.11 % Favored : 88.76 % Rotamer: Outliers : 7.69 % Allowed : 25.67 % Favored : 66.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.74 (0.10), residues: 6004 helix: -0.82 (0.12), residues: 1818 sheet: -2.13 (0.15), residues: 1057 loop : -2.34 (0.11), residues: 3129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP c 125 HIS 0.020 0.002 HIS G 38 PHE 0.034 0.002 PHE H 36 TYR 0.042 0.002 TYR J 127 ARG 0.017 0.001 ARG b 257 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2013 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 1630 time to evaluate : 6.775 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: b 47 ARG cc_start: 0.8383 (tpp80) cc_final: 0.7777 (tpp-160) REVERT: b 59 GLN cc_start: 0.8147 (pt0) cc_final: 0.7657 (mt0) REVERT: b 61 TYR cc_start: 0.8421 (t80) cc_final: 0.7851 (t80) REVERT: b 78 GLU cc_start: 0.8098 (mt-10) cc_final: 0.7229 (mt-10) REVERT: b 81 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7709 (mt-10) REVERT: b 144 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7424 (pm20) REVERT: b 152 GLN cc_start: 0.6963 (mm-40) cc_final: 0.6749 (mm-40) REVERT: b 172 THR cc_start: 0.9396 (OUTLIER) cc_final: 0.9097 (p) REVERT: b 174 ARG cc_start: 0.6963 (ttp80) cc_final: 0.6653 (tmt170) REVERT: b 224 MET cc_start: 0.8666 (mtt) cc_final: 0.7918 (mtt) REVERT: b 235 GLU cc_start: 0.5881 (mm-30) cc_final: 0.5166 (pm20) REVERT: b 237 ARG cc_start: 0.7627 (mtt180) cc_final: 0.7412 (ptp90) REVERT: c 106 LYS cc_start: 0.8476 (mttt) cc_final: 0.8209 (mttp) REVERT: c 108 ASP cc_start: 0.7159 (t0) cc_final: 0.6888 (m-30) REVERT: c 118 PHE cc_start: 0.9092 (t80) cc_final: 0.8720 (t80) REVERT: c 126 ASN cc_start: 0.8660 (m-40) cc_final: 0.8195 (t0) REVERT: c 145 SER cc_start: 0.8141 (t) cc_final: 0.7940 (t) REVERT: c 148 GLN cc_start: 0.8253 (mp10) cc_final: 0.7666 (mm-40) REVERT: c 149 ASN cc_start: 0.8119 (t0) cc_final: 0.7448 (t0) REVERT: c 165 MET cc_start: 0.8302 (ttp) cc_final: 0.8054 (ttp) REVERT: c 183 GLU cc_start: 0.9003 (OUTLIER) cc_final: 0.8716 (pm20) REVERT: d 30 GLN cc_start: 0.8581 (tp-100) cc_final: 0.8146 (tp-100) REVERT: d 199 MET cc_start: 0.7682 (tmm) cc_final: 0.7186 (ttt) REVERT: e 100 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8709 (mt-10) REVERT: e 129 MET cc_start: 0.5448 (ptp) cc_final: 0.4850 (pmm) REVERT: e 133 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8499 (pm20) REVERT: e 137 PHE cc_start: 0.8496 (m-80) cc_final: 0.8041 (m-10) REVERT: f 41 GLU cc_start: 0.8797 (tp30) cc_final: 0.8570 (tp30) REVERT: f 94 ARG cc_start: 0.7213 (ttp80) cc_final: 0.6902 (ttp80) REVERT: f 110 HIS cc_start: 0.8580 (p-80) cc_final: 0.8054 (t70) REVERT: g 7 ASP cc_start: 0.7697 (t0) cc_final: 0.7492 (t70) REVERT: g 42 LYS cc_start: 0.8058 (mttt) cc_final: 0.7727 (mmmm) REVERT: h 86 MET cc_start: 0.8890 (tpt) cc_final: 0.8366 (tpt) REVERT: i 124 MET cc_start: 0.7269 (OUTLIER) cc_final: 0.6749 (mmm) REVERT: j 15 TRP cc_start: 0.8725 (m100) cc_final: 0.8314 (m100) REVERT: j 114 LEU cc_start: 0.8853 (tp) cc_final: 0.7750 (tp) REVERT: j 118 MET cc_start: 0.7973 (mpp) cc_final: 0.7638 (mpp) REVERT: k 1 MET cc_start: 0.7601 (mmm) cc_final: 0.7234 (mmt) REVERT: k 9 ASN cc_start: 0.8027 (m-40) cc_final: 0.7779 (m-40) REVERT: k 40 LYS cc_start: 0.8660 (tptm) cc_final: 0.8414 (tptt) REVERT: k 54 LYS cc_start: 0.9202 (ttpp) cc_final: 0.8909 (ttpp) REVERT: k 113 MET cc_start: 0.8809 (pmm) cc_final: 0.8472 (mmp) REVERT: l 10 GLU cc_start: 0.8820 (tp30) cc_final: 0.8338 (pm20) REVERT: l 48 ARG cc_start: 0.7889 (mtm-85) cc_final: 0.7350 (mtm-85) REVERT: l 58 TYR cc_start: 0.7998 (p90) cc_final: 0.7465 (p90) REVERT: m 1 MET cc_start: 0.7796 (mtp) cc_final: 0.7283 (ttm) REVERT: m 20 LEU cc_start: 0.7935 (OUTLIER) cc_final: 0.7497 (tt) REVERT: m 45 GLN cc_start: 0.9245 (mp10) cc_final: 0.8855 (mp10) REVERT: m 68 PHE cc_start: 0.7626 (t80) cc_final: 0.7336 (t80) REVERT: m 82 MET cc_start: 0.8905 (tpp) cc_final: 0.8613 (mmt) REVERT: m 90 GLU cc_start: 0.6958 (mm-30) cc_final: 0.6707 (mm-30) REVERT: m 100 LYS cc_start: 0.8557 (tptt) cc_final: 0.8009 (tttm) REVERT: n 8 ARG cc_start: 0.7767 (mtm-85) cc_final: 0.7478 (mtt90) REVERT: n 20 MET cc_start: 0.8437 (tmm) cc_final: 0.7618 (tmm) REVERT: n 24 MET cc_start: 0.7780 (ptt) cc_final: 0.7561 (ptt) REVERT: n 35 LYS cc_start: 0.8563 (tttp) cc_final: 0.8101 (mttp) REVERT: n 43 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8393 (mt-10) REVERT: n 58 ASP cc_start: 0.7483 (m-30) cc_final: 0.7137 (m-30) REVERT: n 74 GLU cc_start: 0.8899 (tp30) cc_final: 0.8653 (tp30) REVERT: n 78 LYS cc_start: 0.8953 (tttt) cc_final: 0.8660 (tttt) REVERT: n 80 PHE cc_start: 0.8393 (m-80) cc_final: 0.8040 (m-10) REVERT: n 82 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8436 (mp0) REVERT: o 3 LYS cc_start: 0.9101 (ttmt) cc_final: 0.8650 (ttmt) REVERT: o 68 LYS cc_start: 0.9356 (mttt) cc_final: 0.9067 (mmmt) REVERT: o 87 ILE cc_start: 0.9014 (mm) cc_final: 0.8571 (tp) REVERT: o 97 PHE cc_start: 0.8925 (m-80) cc_final: 0.8399 (m-80) REVERT: p 24 THR cc_start: 0.9042 (m) cc_final: 0.8478 (t) REVERT: p 42 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7694 (t80) REVERT: p 81 ASP cc_start: 0.9210 (t0) cc_final: 0.8894 (m-30) REVERT: q 4 LYS cc_start: 0.8546 (ptpt) cc_final: 0.8215 (ptmm) REVERT: q 60 TRP cc_start: 0.8580 (m-10) cc_final: 0.8232 (m-10) REVERT: q 80 ASN cc_start: 0.9170 (t0) cc_final: 0.8793 (t0) REVERT: q 96 ASP cc_start: 0.8828 (t70) cc_final: 0.8426 (t70) REVERT: q 101 ASP cc_start: 0.8675 (OUTLIER) cc_final: 0.8202 (t0) REVERT: r 22 LEU cc_start: 0.7757 (OUTLIER) cc_final: 0.7301 (pp) REVERT: r 24 LYS cc_start: 0.8091 (ttpt) cc_final: 0.7545 (ttpp) REVERT: r 60 LYS cc_start: 0.8913 (mmmm) cc_final: 0.8651 (mmmm) REVERT: r 71 LYS cc_start: 0.8445 (tttt) cc_final: 0.8210 (tptm) REVERT: r 79 ARG cc_start: 0.7725 (ptt180) cc_final: 0.7510 (ptt180) REVERT: r 81 LYS cc_start: 0.9104 (mmtp) cc_final: 0.8162 (mmtp) REVERT: s 66 ILE cc_start: 0.9260 (mp) cc_final: 0.8878 (mp) REVERT: s 69 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8487 (mt) REVERT: t 1 MET cc_start: 0.5530 (mmt) cc_final: 0.5104 (mmm) REVERT: t 5 GLU cc_start: 0.9044 (mp0) cc_final: 0.8842 (mp0) REVERT: t 6 ARG cc_start: 0.9023 (tpt-90) cc_final: 0.8306 (ttp-110) REVERT: t 39 THR cc_start: 0.8767 (OUTLIER) cc_final: 0.8546 (t) REVERT: t 77 ARG cc_start: 0.8309 (mtt180) cc_final: 0.7958 (mtm-85) REVERT: t 80 TRP cc_start: 0.8655 (p-90) cc_final: 0.8063 (p-90) REVERT: t 84 TYR cc_start: 0.7589 (m-80) cc_final: 0.6936 (m-10) REVERT: u 17 ASP cc_start: 0.8713 (m-30) cc_final: 0.8254 (m-30) REVERT: u 38 ILE cc_start: 0.8653 (mm) cc_final: 0.8388 (mm) REVERT: u 39 ASN cc_start: 0.7690 (OUTLIER) cc_final: 0.7248 (t0) REVERT: v 7 GLU cc_start: 0.7912 (pm20) cc_final: 0.7684 (pm20) REVERT: v 20 LEU cc_start: 0.9168 (tp) cc_final: 0.8672 (tp) REVERT: v 76 ASP cc_start: 0.8887 (t0) cc_final: 0.8514 (t0) REVERT: v 87 GLN cc_start: 0.8387 (mt0) cc_final: 0.8134 (mp10) REVERT: v 88 HIS cc_start: 0.7270 (t-90) cc_final: 0.5895 (t-90) REVERT: w 33 ILE cc_start: 0.8916 (mp) cc_final: 0.8535 (tp) REVERT: w 36 GLN cc_start: 0.8652 (pt0) cc_final: 0.8452 (pm20) REVERT: w 62 LYS cc_start: 0.7614 (mttt) cc_final: 0.7313 (mttm) REVERT: x 5 GLN cc_start: 0.8607 (mm-40) cc_final: 0.7786 (mt0) REVERT: x 17 ARG cc_start: 0.8021 (mmt180) cc_final: 0.7520 (mmt180) REVERT: x 36 ARG cc_start: 0.9002 (ptm-80) cc_final: 0.8529 (ptm-80) REVERT: x 55 MET cc_start: 0.8896 (ttp) cc_final: 0.8630 (ttt) REVERT: x 61 LYS cc_start: 0.8441 (mttt) cc_final: 0.7931 (mmtt) REVERT: y 1 MET cc_start: 0.8184 (tpp) cc_final: 0.7889 (tpp) REVERT: y 49 ASP cc_start: 0.9318 (m-30) cc_final: 0.9013 (p0) REVERT: y 52 ARG cc_start: 0.8613 (tpp80) cc_final: 0.7438 (ttp80) REVERT: y 60 LYS cc_start: 0.8730 (mttt) cc_final: 0.8484 (ttpp) REVERT: z 4 ILE cc_start: 0.8364 (mm) cc_final: 0.8062 (mm) REVERT: z 31 ILE cc_start: 0.9012 (OUTLIER) cc_final: 0.8631 (tt) REVERT: C 34 GLU cc_start: 0.7494 (pp20) cc_final: 0.6844 (pp20) REVERT: D 4 THR cc_start: 0.8927 (p) cc_final: 0.8694 (p) REVERT: D 28 ARG cc_start: 0.8593 (mtm-85) cc_final: 0.8215 (mtm-85) REVERT: E 48 MET cc_start: 0.8952 (mmp) cc_final: 0.8448 (mmp) REVERT: E 61 LEU cc_start: 0.8613 (pp) cc_final: 0.8324 (mp) REVERT: F 12 ARG cc_start: 0.8750 (mmp-170) cc_final: 0.8429 (mmp80) REVERT: G 22 TRP cc_start: 0.8148 (OUTLIER) cc_final: 0.7921 (p-90) REVERT: G 90 PHE cc_start: 0.7063 (p90) cc_final: 0.6345 (p90) REVERT: G 107 ARG cc_start: 0.9045 (ptt90) cc_final: 0.8508 (ptt90) REVERT: G 135 MET cc_start: 0.6774 (ttt) cc_final: 0.5695 (mtt) REVERT: G 164 ASP cc_start: 0.8310 (t0) cc_final: 0.7299 (p0) REVERT: G 168 GLU cc_start: 0.8669 (mm-30) cc_final: 0.7850 (mt-10) REVERT: G 173 LYS cc_start: 0.9132 (OUTLIER) cc_final: 0.8798 (ttmt) REVERT: G 183 PHE cc_start: 0.8117 (m-80) cc_final: 0.7640 (m-80) REVERT: G 197 PHE cc_start: 0.8035 (m-80) cc_final: 0.7490 (m-80) REVERT: G 203 ASP cc_start: 0.8062 (OUTLIER) cc_final: 0.7758 (p0) REVERT: G 222 GLU cc_start: 0.9187 (tm-30) cc_final: 0.8987 (pp20) REVERT: H 5 HIS cc_start: 0.8552 (t-90) cc_final: 0.8183 (t70) REVERT: H 26 LYS cc_start: 0.7556 (tttt) cc_final: 0.6790 (tttt) REVERT: H 68 HIS cc_start: 0.8403 (m-70) cc_final: 0.7932 (m90) REVERT: H 109 GLU cc_start: 0.8066 (tp30) cc_final: 0.7646 (tp30) REVERT: H 160 GLU cc_start: 0.5988 (tm-30) cc_final: 0.5222 (tm-30) REVERT: H 169 GLU cc_start: 0.7059 (mp0) cc_final: 0.6825 (mp0) REVERT: H 182 ASP cc_start: 0.7614 (m-30) cc_final: 0.7057 (m-30) REVERT: H 192 TYR cc_start: 0.7580 (OUTLIER) cc_final: 0.7082 (t80) REVERT: I 14 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7220 (tm-30) REVERT: I 18 LEU cc_start: 0.8467 (mm) cc_final: 0.7669 (mm) REVERT: I 71 PHE cc_start: 0.9347 (t80) cc_final: 0.8945 (t80) REVERT: I 73 ASN cc_start: 0.9621 (m-40) cc_final: 0.9186 (m110) REVERT: I 77 GLU cc_start: 0.9056 (tm-30) cc_final: 0.8812 (tm-30) REVERT: I 104 MET cc_start: 0.7998 (mmt) cc_final: 0.7551 (tmm) REVERT: I 158 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9291 (mm) REVERT: J 22 LYS cc_start: 0.7817 (tttm) cc_final: 0.7389 (tptm) REVERT: J 64 GLU cc_start: 0.8752 (mp0) cc_final: 0.8280 (mp0) REVERT: J 68 ARG cc_start: 0.8297 (mtt90) cc_final: 0.7781 (mtp180) REVERT: J 81 GLN cc_start: 0.8826 (mm-40) cc_final: 0.8228 (mp10) REVERT: J 85 LYS cc_start: 0.8102 (pttt) cc_final: 0.7709 (pttm) REVERT: J 96 GLN cc_start: 0.7754 (tm-30) cc_final: 0.6875 (tm-30) REVERT: J 111 ARG cc_start: 0.8778 (tpp80) cc_final: 0.8476 (tpp80) REVERT: J 144 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7795 (mm-30) REVERT: J 150 GLU cc_start: 0.9401 (mp0) cc_final: 0.9098 (mp0) REVERT: K 5 GLU cc_start: 0.8729 (tt0) cc_final: 0.7874 (tt0) REVERT: K 78 PHE cc_start: 0.9118 (OUTLIER) cc_final: 0.8752 (m-10) REVERT: K 93 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8144 (tptt) REVERT: L 16 LYS cc_start: 0.8759 (mtmt) cc_final: 0.8299 (mtpt) REVERT: L 20 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8093 (mm-30) REVERT: L 30 MET cc_start: 0.8976 (tmm) cc_final: 0.8711 (tmm) REVERT: L 46 LEU cc_start: 0.9283 (mt) cc_final: 0.9017 (pp) REVERT: L 100 MET cc_start: 0.8691 (ttm) cc_final: 0.8361 (ttm) REVERT: L 115 MET cc_start: 0.7973 (tpp) cc_final: 0.7507 (mpp) REVERT: L 117 LEU cc_start: 0.9640 (mt) cc_final: 0.9415 (pp) REVERT: M 21 LYS cc_start: 0.9273 (mtpp) cc_final: 0.8959 (mttt) REVERT: M 57 GLU cc_start: 0.9229 (mm-30) cc_final: 0.8264 (mp0) REVERT: M 75 GLN cc_start: 0.8715 (tm-30) cc_final: 0.8151 (tm-30) REVERT: M 83 ARG cc_start: 0.8268 (mmt180) cc_final: 0.7073 (mmm-85) REVERT: M 110 MET cc_start: 0.7971 (ptp) cc_final: 0.7000 (ptp) REVERT: N 45 MET cc_start: 0.8565 (ppp) cc_final: 0.8088 (ppp) REVERT: P 41 LEU cc_start: 0.9211 (mp) cc_final: 0.9008 (mt) REVERT: P 64 VAL cc_start: 0.9109 (m) cc_final: 0.8845 (p) REVERT: P 80 ASN cc_start: 0.8394 (m-40) cc_final: 0.7321 (p0) REVERT: Q 42 LYS cc_start: 0.8148 (ptmt) cc_final: 0.7801 (ptpp) REVERT: R 18 LEU cc_start: 0.9373 (tt) cc_final: 0.9148 (pp) REVERT: R 89 ARG cc_start: 0.8530 (mmm160) cc_final: 0.8299 (ttm-80) REVERT: S 8 ARG cc_start: 0.8064 (ttp-110) cc_final: 0.7802 (ptt180) REVERT: S 47 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9010 (mm) REVERT: T 72 LYS cc_start: 0.8615 (tmtt) cc_final: 0.8271 (tmtt) REVERT: U 1 MET cc_start: 0.6695 (OUTLIER) cc_final: 0.6441 (tpt) REVERT: U 34 GLU cc_start: 0.8535 (pm20) cc_final: 0.7792 (pm20) REVERT: U 39 PHE cc_start: 0.8346 (t80) cc_final: 0.7960 (t80) REVERT: U 45 GLU cc_start: 0.8745 (tp30) cc_final: 0.8395 (tp30) REVERT: U 60 TRP cc_start: 0.8813 (m100) cc_final: 0.8283 (m100) REVERT: U 74 LEU cc_start: 0.9576 (mp) cc_final: 0.9348 (tt) REVERT: V 20 ILE cc_start: 0.8287 (mm) cc_final: 0.7789 (mm) REVERT: W 29 LYS cc_start: 0.9234 (tptp) cc_final: 0.8902 (tptp) REVERT: W 31 TYR cc_start: 0.7807 (m-80) cc_final: 0.7565 (m-80) REVERT: W 56 ARG cc_start: 0.8077 (mtm-85) cc_final: 0.7521 (tpp80) REVERT: W 63 TYR cc_start: 0.9089 (t80) cc_final: 0.8822 (t80) REVERT: X 20 LYS cc_start: 0.9459 (ptmt) cc_final: 0.9183 (tptp) REVERT: X 65 MET cc_start: 0.8337 (ptp) cc_final: 0.7844 (pmm) REVERT: X 69 LYS cc_start: 0.8673 (ptpt) cc_final: 0.8454 (pttt) REVERT: Y 23 ARG cc_start: 0.8667 (mmm-85) cc_final: 0.8182 (mtt90) REVERT: Y 54 GLN cc_start: 0.8678 (OUTLIER) cc_final: 0.8281 (tm-30) REVERT: Y 70 LYS cc_start: 0.9145 (tttt) cc_final: 0.8834 (ttmt) REVERT: Z 27 VAL cc_start: 0.8756 (m) cc_final: 0.8402 (t) outliers start: 383 outliers final: 298 residues processed: 1805 average time/residue: 1.3735 time to fit residues: 4228.6070 Evaluate side-chains 1879 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1559 time to evaluate : 6.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 107 LYS Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 24 ASN Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 51 ASN Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain p residue 113 LEU Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 101 ASP Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 22 LEU Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 173 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 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 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 158 LEU Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 2 MET Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 346 optimal weight: 20.0000 chunk 927 optimal weight: 10.0000 chunk 203 optimal weight: 10.0000 chunk 604 optimal weight: 10.0000 chunk 254 optimal weight: 0.9990 chunk 1030 optimal weight: 10.0000 chunk 855 optimal weight: 10.0000 chunk 477 optimal weight: 20.0000 chunk 85 optimal weight: 0.8980 chunk 340 optimal weight: 20.0000 chunk 540 optimal weight: 40.0000 overall best weight: 6.3794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 114 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 107 ASN ** q 36 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 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 42 ASN J 72 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 129 ASN M 117 GLN ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN S 65 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.5312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 163896 Z= 0.305 Angle : 0.704 11.953 245110 Z= 0.359 Chirality : 0.039 0.481 31338 Planarity : 0.005 0.084 13203 Dihedral : 23.648 179.858 81869 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 26.80 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.71 % Favored : 89.16 % Rotamer: Outliers : 8.25 % Allowed : 26.67 % Favored : 65.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.10), residues: 6004 helix: -0.75 (0.12), residues: 1817 sheet: -2.03 (0.15), residues: 1068 loop : -2.33 (0.11), residues: 3119 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP c 125 HIS 0.011 0.002 HIS G 38 PHE 0.038 0.002 PHE K 80 TYR 0.037 0.002 TYR J 127 ARG 0.018 0.001 ARG Z 65 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2040 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 1629 time to evaluate : 6.844 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 47 ARG cc_start: 0.8401 (tpp80) cc_final: 0.7687 (tpp-160) REVERT: b 59 GLN cc_start: 0.8152 (pt0) cc_final: 0.7668 (mt0) REVERT: b 61 TYR cc_start: 0.8420 (t80) cc_final: 0.7827 (t80) REVERT: b 78 GLU cc_start: 0.8148 (mt-10) cc_final: 0.7306 (mt-10) REVERT: b 81 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7370 (mt-10) REVERT: b 153 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8515 (mt) REVERT: b 172 THR cc_start: 0.9390 (OUTLIER) cc_final: 0.9027 (p) REVERT: b 174 ARG cc_start: 0.7273 (ttp80) cc_final: 0.6275 (ttp80) REVERT: b 224 MET cc_start: 0.8690 (mtt) cc_final: 0.7913 (mtt) REVERT: b 237 ARG cc_start: 0.7776 (mtt180) cc_final: 0.7528 (ptp90) REVERT: c 106 LYS cc_start: 0.8364 (mttt) cc_final: 0.8013 (mttm) REVERT: c 126 ASN cc_start: 0.8686 (m-40) cc_final: 0.8285 (t0) REVERT: c 148 GLN cc_start: 0.8238 (mp10) cc_final: 0.7636 (mm-40) REVERT: c 149 ASN cc_start: 0.8101 (t0) cc_final: 0.7431 (t0) REVERT: c 165 MET cc_start: 0.8259 (ttp) cc_final: 0.8023 (ttp) REVERT: d 30 GLN cc_start: 0.8610 (tp-100) cc_final: 0.8120 (tp-100) REVERT: d 195 GLN cc_start: 0.8292 (tm-30) cc_final: 0.7963 (tm-30) REVERT: e 43 ILE cc_start: 0.8956 (pt) cc_final: 0.8269 (mt) REVERT: e 62 GLN cc_start: 0.8961 (pm20) cc_final: 0.8632 (pm20) REVERT: e 86 CYS cc_start: 0.7681 (p) cc_final: 0.7144 (p) REVERT: e 100 GLU cc_start: 0.9010 (mt-10) cc_final: 0.8642 (mt-10) REVERT: e 103 ILE cc_start: 0.9073 (pt) cc_final: 0.8863 (tp) REVERT: e 105 ILE cc_start: 0.8545 (tp) cc_final: 0.8209 (tp) REVERT: e 133 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8546 (pm20) REVERT: e 137 PHE cc_start: 0.8318 (m-80) cc_final: 0.8057 (m-10) REVERT: f 41 GLU cc_start: 0.8759 (tp30) cc_final: 0.8467 (tp30) REVERT: f 94 ARG cc_start: 0.7445 (ttp80) cc_final: 0.7196 (ttp80) REVERT: f 110 HIS cc_start: 0.8434 (p-80) cc_final: 0.7965 (t70) REVERT: f 174 LYS cc_start: 0.6330 (pttm) cc_final: 0.5507 (tptt) REVERT: g 42 LYS cc_start: 0.8010 (mttt) cc_final: 0.7673 (mmmm) REVERT: h 38 MET cc_start: 0.7473 (mpp) cc_final: 0.7014 (mpp) REVERT: h 86 MET cc_start: 0.8794 (tpt) cc_final: 0.8290 (tpt) REVERT: i 34 ILE cc_start: 0.8240 (OUTLIER) cc_final: 0.7950 (tp) REVERT: i 124 MET cc_start: 0.6686 (OUTLIER) cc_final: 0.6362 (mmm) REVERT: j 12 LYS cc_start: 0.8652 (pptt) cc_final: 0.8378 (pptt) REVERT: j 15 TRP cc_start: 0.8738 (m100) cc_final: 0.8299 (m100) REVERT: j 75 TYR cc_start: 0.8535 (m-80) cc_final: 0.8313 (m-10) REVERT: j 114 LEU cc_start: 0.8877 (tp) cc_final: 0.7751 (tp) REVERT: j 118 MET cc_start: 0.8010 (mpp) cc_final: 0.7670 (mpp) REVERT: k 9 ASN cc_start: 0.7958 (m-40) cc_final: 0.7753 (m-40) REVERT: k 40 LYS cc_start: 0.8594 (tptm) cc_final: 0.8359 (tptt) REVERT: l 10 GLU cc_start: 0.8826 (tp30) cc_final: 0.8344 (pm20) REVERT: l 58 TYR cc_start: 0.8023 (p90) cc_final: 0.7533 (p90) REVERT: l 69 ARG cc_start: 0.8500 (ptp-110) cc_final: 0.8105 (ptp-110) REVERT: l 105 ILE cc_start: 0.8938 (tp) cc_final: 0.8732 (tp) REVERT: m 1 MET cc_start: 0.7745 (mtp) cc_final: 0.7344 (ttm) REVERT: m 20 LEU cc_start: 0.7802 (OUTLIER) cc_final: 0.7426 (tt) REVERT: m 45 GLN cc_start: 0.9248 (mp10) cc_final: 0.8866 (mp10) REVERT: m 68 PHE cc_start: 0.7815 (t80) cc_final: 0.7501 (t80) REVERT: m 82 MET cc_start: 0.8875 (tpp) cc_final: 0.8600 (mmt) REVERT: m 90 GLU cc_start: 0.6945 (mm-30) cc_final: 0.6639 (mm-30) REVERT: m 100 LYS cc_start: 0.8482 (tptt) cc_final: 0.7980 (tttm) REVERT: n 8 ARG cc_start: 0.7863 (mtm-85) cc_final: 0.7530 (mtt90) REVERT: n 20 MET cc_start: 0.8442 (tmm) cc_final: 0.7566 (tmm) REVERT: n 24 MET cc_start: 0.7916 (ptt) cc_final: 0.7703 (ptt) REVERT: n 43 GLU cc_start: 0.9107 (mt-10) cc_final: 0.8796 (mt-10) REVERT: n 58 ASP cc_start: 0.7728 (m-30) cc_final: 0.7321 (m-30) REVERT: n 74 GLU cc_start: 0.8944 (tp30) cc_final: 0.8703 (tp30) REVERT: n 78 LYS cc_start: 0.8980 (tttt) cc_final: 0.8656 (tttt) REVERT: n 80 PHE cc_start: 0.8428 (m-80) cc_final: 0.7992 (m-10) REVERT: n 86 ARG cc_start: 0.8526 (ttp-170) cc_final: 0.8317 (ttp-110) REVERT: o 3 LYS cc_start: 0.9055 (ttmt) cc_final: 0.8720 (ttmt) REVERT: o 68 LYS cc_start: 0.9365 (mttt) cc_final: 0.9088 (mmmt) REVERT: o 87 ILE cc_start: 0.8885 (mm) cc_final: 0.8382 (tp) REVERT: o 97 PHE cc_start: 0.8877 (m-80) cc_final: 0.8286 (m-80) REVERT: o 108 ASP cc_start: 0.8928 (p0) cc_final: 0.8725 (p0) REVERT: p 42 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.8105 (t80) REVERT: p 81 ASP cc_start: 0.9254 (t0) cc_final: 0.8958 (m-30) REVERT: p 102 ARG cc_start: 0.7958 (mtt-85) cc_final: 0.7654 (mtm-85) REVERT: q 4 LYS cc_start: 0.8599 (ptpt) cc_final: 0.8242 (ptmm) REVERT: q 36 GLN cc_start: 0.9184 (mp10) cc_final: 0.8298 (mp10) REVERT: q 49 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8528 (ptp90) REVERT: q 60 TRP cc_start: 0.8612 (m-10) cc_final: 0.8267 (m-10) REVERT: q 80 ASN cc_start: 0.9218 (t0) cc_final: 0.8849 (t0) REVERT: q 94 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8705 (tt) REVERT: q 96 ASP cc_start: 0.8813 (t70) cc_final: 0.8402 (t0) REVERT: q 101 ASP cc_start: 0.8644 (OUTLIER) cc_final: 0.8207 (t0) REVERT: r 22 LEU cc_start: 0.7770 (OUTLIER) cc_final: 0.7283 (pp) REVERT: r 24 LYS cc_start: 0.8148 (ttpt) cc_final: 0.7576 (ttpp) REVERT: r 40 MET cc_start: 0.8256 (OUTLIER) cc_final: 0.7904 (mmp) REVERT: r 60 LYS cc_start: 0.8949 (mmmm) cc_final: 0.8622 (mmmm) REVERT: r 71 LYS cc_start: 0.8386 (tttt) cc_final: 0.7779 (tptm) REVERT: r 79 ARG cc_start: 0.7702 (ptt180) cc_final: 0.7500 (ptt180) REVERT: r 81 LYS cc_start: 0.9123 (mmtp) cc_final: 0.8234 (mmtp) REVERT: s 66 ILE cc_start: 0.9288 (mp) cc_final: 0.8925 (mp) REVERT: s 69 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8440 (mt) REVERT: t 25 GLU cc_start: 0.8243 (mp0) cc_final: 0.7775 (pm20) REVERT: t 84 TYR cc_start: 0.7636 (m-80) cc_final: 0.6828 (m-10) REVERT: u 32 LYS cc_start: 0.8784 (mttt) cc_final: 0.8404 (mmtp) REVERT: u 39 ASN cc_start: 0.7728 (OUTLIER) cc_final: 0.7270 (t0) REVERT: u 45 GLN cc_start: 0.7148 (OUTLIER) cc_final: 0.6520 (pp30) REVERT: v 20 LEU cc_start: 0.9183 (tp) cc_final: 0.8759 (tp) REVERT: v 76 ASP cc_start: 0.8858 (t0) cc_final: 0.8536 (t0) REVERT: w 33 ILE cc_start: 0.8946 (mp) cc_final: 0.8551 (tp) REVERT: w 62 LYS cc_start: 0.7733 (mttt) cc_final: 0.7455 (mttm) REVERT: x 5 GLN cc_start: 0.8617 (mm-40) cc_final: 0.7784 (mt0) REVERT: x 17 ARG cc_start: 0.8015 (mmt180) cc_final: 0.7511 (mmt180) REVERT: x 36 ARG cc_start: 0.8978 (ptm-80) cc_final: 0.8502 (ptm-80) REVERT: x 76 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8409 (tppt) REVERT: y 1 MET cc_start: 0.8222 (tpp) cc_final: 0.7986 (tpp) REVERT: y 49 ASP cc_start: 0.9269 (m-30) cc_final: 0.8923 (p0) REVERT: y 52 ARG cc_start: 0.8571 (ttp80) cc_final: 0.7845 (ttp80) REVERT: z 31 ILE cc_start: 0.9034 (OUTLIER) cc_final: 0.8665 (tt) REVERT: z 38 GLU cc_start: 0.8643 (pt0) cc_final: 0.8134 (pp20) REVERT: B 14 MET cc_start: 0.7413 (mtt) cc_final: 0.7194 (mmm) REVERT: C 34 GLU cc_start: 0.7631 (pp20) cc_final: 0.7001 (pp20) REVERT: D 28 ARG cc_start: 0.8693 (mtm-85) cc_final: 0.8352 (mtm-85) REVERT: E 21 PHE cc_start: 0.8789 (m-10) cc_final: 0.8530 (m-10) REVERT: E 48 MET cc_start: 0.8920 (mmp) cc_final: 0.8501 (mmp) REVERT: F 8 LYS cc_start: 0.8071 (mmmm) cc_final: 0.7870 (mmmm) REVERT: F 12 ARG cc_start: 0.8705 (mmp-170) cc_final: 0.8463 (mmp80) REVERT: G 22 TRP cc_start: 0.8160 (OUTLIER) cc_final: 0.7931 (p-90) REVERT: G 90 PHE cc_start: 0.7080 (p90) cc_final: 0.6422 (p90) REVERT: G 108 GLN cc_start: 0.9391 (mm110) cc_final: 0.9094 (mm110) REVERT: G 135 MET cc_start: 0.6735 (ttt) cc_final: 0.5701 (mtt) REVERT: G 164 ASP cc_start: 0.8233 (t0) cc_final: 0.7262 (p0) REVERT: G 168 GLU cc_start: 0.8547 (mm-30) cc_final: 0.7864 (mt-10) REVERT: G 183 PHE cc_start: 0.8174 (m-80) cc_final: 0.7604 (m-80) REVERT: G 197 PHE cc_start: 0.8072 (m-80) cc_final: 0.7464 (m-80) REVERT: H 26 LYS cc_start: 0.7561 (tttt) cc_final: 0.6882 (tttt) REVERT: H 39 ARG cc_start: 0.8327 (ttm-80) cc_final: 0.7985 (ttm-80) REVERT: H 68 HIS cc_start: 0.8413 (m-70) cc_final: 0.7970 (m90) REVERT: H 109 GLU cc_start: 0.8038 (tp30) cc_final: 0.7606 (tp30) REVERT: H 133 MET cc_start: 0.7317 (ptt) cc_final: 0.6872 (ptt) REVERT: H 151 GLU cc_start: 0.8831 (OUTLIER) cc_final: 0.8589 (pt0) REVERT: H 160 GLU cc_start: 0.6254 (tm-30) cc_final: 0.5880 (tm-30) REVERT: H 169 GLU cc_start: 0.7043 (mp0) cc_final: 0.6802 (mp0) REVERT: H 182 ASP cc_start: 0.7633 (m-30) cc_final: 0.7007 (m-30) REVERT: H 192 TYR cc_start: 0.7574 (OUTLIER) cc_final: 0.7074 (t80) REVERT: H 205 GLU cc_start: 0.8584 (mp0) cc_final: 0.8077 (mp0) REVERT: I 18 LEU cc_start: 0.8560 (mm) cc_final: 0.7728 (mm) REVERT: I 68 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7631 (tp30) REVERT: I 71 PHE cc_start: 0.9371 (t80) cc_final: 0.8931 (t80) REVERT: I 73 ASN cc_start: 0.9609 (m-40) cc_final: 0.9192 (m110) REVERT: I 77 GLU cc_start: 0.9054 (tm-30) cc_final: 0.8775 (tm-30) REVERT: I 96 ARG cc_start: 0.8669 (mtp85) cc_final: 0.8458 (mtp85) REVERT: I 104 MET cc_start: 0.7997 (mmt) cc_final: 0.7523 (tmm) REVERT: I 114 ARG cc_start: 0.7899 (mmm-85) cc_final: 0.7465 (mmm-85) REVERT: I 202 LEU cc_start: 0.9329 (tt) cc_final: 0.9094 (tt) REVERT: J 22 LYS cc_start: 0.7781 (tttm) cc_final: 0.7402 (tptm) REVERT: J 64 GLU cc_start: 0.8783 (mp0) cc_final: 0.8445 (mp0) REVERT: J 68 ARG cc_start: 0.8253 (mtt90) cc_final: 0.7750 (mtp180) REVERT: J 81 GLN cc_start: 0.8791 (mm-40) cc_final: 0.8192 (mp10) REVERT: J 85 LYS cc_start: 0.8107 (pttt) cc_final: 0.7722 (pttm) REVERT: J 111 ARG cc_start: 0.8703 (tpp80) cc_final: 0.8363 (tpp80) REVERT: J 150 GLU cc_start: 0.9358 (mp0) cc_final: 0.9066 (mp0) REVERT: K 5 GLU cc_start: 0.8714 (tt0) cc_final: 0.7814 (tt0) REVERT: K 78 PHE cc_start: 0.9113 (OUTLIER) cc_final: 0.8739 (m-10) REVERT: K 91 ARG cc_start: 0.8327 (mmm160) cc_final: 0.7530 (mmm160) REVERT: L 12 LEU cc_start: 0.8160 (pp) cc_final: 0.7555 (pp) REVERT: L 16 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8175 (mtpt) REVERT: L 20 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8213 (mm-30) REVERT: L 30 MET cc_start: 0.9002 (tmm) cc_final: 0.8673 (tmm) REVERT: L 95 ARG cc_start: 0.7388 (mtp180) cc_final: 0.6563 (mtt-85) REVERT: L 100 MET cc_start: 0.8687 (ttm) cc_final: 0.8372 (ttm) REVERT: L 115 MET cc_start: 0.7943 (tpp) cc_final: 0.7633 (mpp) REVERT: L 117 LEU cc_start: 0.9635 (mt) cc_final: 0.9402 (pp) REVERT: M 21 LYS cc_start: 0.9224 (mtpp) cc_final: 0.8903 (mttt) REVERT: M 49 LYS cc_start: 0.8934 (mmtt) cc_final: 0.8439 (mmmm) REVERT: M 57 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8253 (mp0) REVERT: M 75 GLN cc_start: 0.8734 (tm-30) cc_final: 0.8464 (tm-30) REVERT: M 83 ARG cc_start: 0.8318 (mmt180) cc_final: 0.7406 (mmm-85) REVERT: M 110 MET cc_start: 0.7972 (ptp) cc_final: 0.7010 (ptp) REVERT: N 34 LEU cc_start: 0.9619 (pt) cc_final: 0.9227 (mp) REVERT: N 45 MET cc_start: 0.8582 (ppp) cc_final: 0.8073 (ppp) REVERT: N 129 ARG cc_start: 0.8274 (ptp90) cc_final: 0.7823 (ptp90) REVERT: P 41 LEU cc_start: 0.9196 (mp) cc_final: 0.8847 (tp) REVERT: P 64 VAL cc_start: 0.9326 (m) cc_final: 0.9081 (p) REVERT: P 80 ASN cc_start: 0.8401 (m-40) cc_final: 0.7365 (p0) REVERT: Q 42 LYS cc_start: 0.8061 (ptmt) cc_final: 0.7710 (ptpp) REVERT: R 89 ARG cc_start: 0.8501 (mmm160) cc_final: 0.8270 (ttm-80) REVERT: R 106 ARG cc_start: 0.8262 (mmm-85) cc_final: 0.7217 (mmm-85) REVERT: S 47 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.8982 (mm) REVERT: T 72 LYS cc_start: 0.8774 (tmtt) cc_final: 0.8444 (tmtt) REVERT: U 34 GLU cc_start: 0.8542 (pm20) cc_final: 0.7728 (pm20) REVERT: U 39 PHE cc_start: 0.8475 (t80) cc_final: 0.8118 (t80) REVERT: U 60 TRP cc_start: 0.8792 (m100) cc_final: 0.8146 (m100) REVERT: V 20 ILE cc_start: 0.8250 (mm) cc_final: 0.7737 (mm) REVERT: W 29 LYS cc_start: 0.9146 (tptp) cc_final: 0.8829 (tptp) REVERT: W 31 TYR cc_start: 0.7855 (m-80) cc_final: 0.7605 (m-80) REVERT: W 56 ARG cc_start: 0.8136 (mtm-85) cc_final: 0.7522 (tpp80) REVERT: X 17 LYS cc_start: 0.9321 (ttmt) cc_final: 0.8895 (ptpp) REVERT: X 20 LYS cc_start: 0.9488 (ptmt) cc_final: 0.9220 (tptp) REVERT: X 69 LYS cc_start: 0.8620 (ptpt) cc_final: 0.8259 (pttt) REVERT: Y 26 MET cc_start: 0.8684 (ttt) cc_final: 0.7985 (tpp) REVERT: Y 54 GLN cc_start: 0.8713 (tt0) cc_final: 0.8295 (tm-30) REVERT: Y 70 LYS cc_start: 0.9068 (tttt) cc_final: 0.8792 (ttmt) REVERT: Y 74 HIS cc_start: 0.8426 (OUTLIER) cc_final: 0.7934 (t-90) REVERT: Z 27 VAL cc_start: 0.8781 (m) cc_final: 0.8444 (t) outliers start: 411 outliers final: 332 residues processed: 1819 average time/residue: 1.3337 time to fit residues: 4153.1331 Evaluate side-chains 1914 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1561 time to evaluate : 6.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 62 ARG Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 24 ASN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 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 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 49 ARG Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 101 ASP Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 53 LYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain y residue 59 GLU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 187 GLU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 192 TYR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 37 TYR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 66 ILE Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 993 optimal weight: 10.0000 chunk 116 optimal weight: 40.0000 chunk 587 optimal weight: 30.0000 chunk 752 optimal weight: 10.0000 chunk 583 optimal weight: 10.0000 chunk 867 optimal weight: 10.0000 chunk 575 optimal weight: 50.0000 chunk 1026 optimal weight: 30.0000 chunk 642 optimal weight: 10.0000 chunk 625 optimal weight: 20.0000 chunk 473 optimal weight: 4.9990 overall best weight: 8.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN J 72 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 GLN ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.5702 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.090 163896 Z= 0.418 Angle : 0.813 15.523 245110 Z= 0.410 Chirality : 0.043 0.352 31338 Planarity : 0.006 0.098 13203 Dihedral : 23.878 179.802 81869 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 32.93 Ramachandran Plot: Outliers : 0.15 % Allowed : 12.09 % Favored : 87.76 % Rotamer: Outliers : 8.73 % Allowed : 27.51 % Favored : 63.76 % 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: -2.85 (0.10), residues: 6004 helix: -0.92 (0.11), residues: 1825 sheet: -2.07 (0.15), residues: 1069 loop : -2.45 (0.10), residues: 3110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 125 HIS 0.012 0.002 HIS O 56 PHE 0.043 0.003 PHE K 80 TYR 0.039 0.003 TYR J 127 ARG 0.009 0.001 ARG c 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2004 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1569 time to evaluate : 9.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 47 ARG cc_start: 0.8459 (tpp80) cc_final: 0.7916 (tpp-160) REVERT: b 59 GLN cc_start: 0.8215 (pt0) cc_final: 0.7715 (mt0) REVERT: b 78 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7208 (mt-10) REVERT: b 81 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7896 (mt-10) REVERT: b 153 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8532 (mt) REVERT: b 172 THR cc_start: 0.9372 (OUTLIER) cc_final: 0.9002 (p) REVERT: b 224 MET cc_start: 0.8662 (mtt) cc_final: 0.7857 (mtt) REVERT: b 237 ARG cc_start: 0.7991 (mtt180) cc_final: 0.7022 (ptp-170) REVERT: c 38 LYS cc_start: 0.9226 (mtmm) cc_final: 0.8947 (mtmm) REVERT: c 106 LYS cc_start: 0.8422 (mttt) cc_final: 0.8142 (mttp) REVERT: c 118 PHE cc_start: 0.9161 (t80) cc_final: 0.8857 (t80) REVERT: c 126 ASN cc_start: 0.8758 (m-40) cc_final: 0.8416 (t0) REVERT: c 148 GLN cc_start: 0.8163 (mp10) cc_final: 0.7609 (mm-40) REVERT: c 149 ASN cc_start: 0.8209 (t0) cc_final: 0.7745 (t0) REVERT: d 29 HIS cc_start: 0.8764 (t-170) cc_final: 0.8552 (t-170) REVERT: d 30 GLN cc_start: 0.8722 (tp-100) cc_final: 0.8301 (tp-100) REVERT: d 195 GLN cc_start: 0.8322 (tm-30) cc_final: 0.7721 (tm-30) REVERT: e 62 GLN cc_start: 0.8842 (pm20) cc_final: 0.8512 (pm20) REVERT: e 100 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8768 (mt-10) REVERT: e 133 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8567 (pm20) REVERT: f 41 GLU cc_start: 0.8745 (tp30) cc_final: 0.8515 (tp30) REVERT: f 74 MET cc_start: 0.9158 (ptm) cc_final: 0.8906 (ptm) REVERT: f 94 ARG cc_start: 0.7360 (ttp80) cc_final: 0.7088 (ttp80) REVERT: f 110 HIS cc_start: 0.8377 (p-80) cc_final: 0.7920 (t70) REVERT: f 174 LYS cc_start: 0.6432 (pttm) cc_final: 0.5535 (tptt) REVERT: g 1 MET cc_start: 0.8371 (tpp) cc_final: 0.8126 (tpp) REVERT: g 7 ASP cc_start: 0.7552 (t70) cc_final: 0.7079 (t0) REVERT: g 42 LYS cc_start: 0.8035 (mttt) cc_final: 0.7715 (mmmm) REVERT: h 38 MET cc_start: 0.7726 (mpp) cc_final: 0.7193 (mpp) REVERT: h 86 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8279 (tpt) REVERT: i 34 ILE cc_start: 0.8236 (OUTLIER) cc_final: 0.7939 (tp) REVERT: i 124 MET cc_start: 0.6842 (OUTLIER) cc_final: 0.6436 (mmm) REVERT: j 90 GLU cc_start: 0.8828 (pt0) cc_final: 0.8470 (pt0) REVERT: j 118 MET cc_start: 0.8154 (mpp) cc_final: 0.7825 (mpp) REVERT: l 10 GLU cc_start: 0.8820 (tp30) cc_final: 0.8364 (pm20) REVERT: l 58 TYR cc_start: 0.8075 (p90) cc_final: 0.7549 (p90) REVERT: m 1 MET cc_start: 0.7705 (mtp) cc_final: 0.7357 (ttm) REVERT: m 20 LEU cc_start: 0.7963 (OUTLIER) cc_final: 0.7523 (tt) REVERT: m 22 GLN cc_start: 0.7401 (mm-40) cc_final: 0.6473 (tt0) REVERT: m 45 GLN cc_start: 0.9364 (mp10) cc_final: 0.8975 (mp10) REVERT: m 82 MET cc_start: 0.8922 (tpp) cc_final: 0.8657 (mmt) REVERT: m 90 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6730 (mm-30) REVERT: n 1 MET cc_start: 0.7011 (mpp) cc_final: 0.6793 (mpp) REVERT: n 2 ARG cc_start: 0.7135 (tpt90) cc_final: 0.6791 (tpt90) REVERT: n 8 ARG cc_start: 0.7832 (mtm-85) cc_final: 0.7301 (mtt90) REVERT: n 20 MET cc_start: 0.8509 (tmm) cc_final: 0.7601 (tmm) REVERT: n 24 MET cc_start: 0.7870 (ptt) cc_final: 0.7625 (ptt) REVERT: n 35 LYS cc_start: 0.8837 (tttp) cc_final: 0.8346 (mttp) REVERT: n 58 ASP cc_start: 0.7807 (OUTLIER) cc_final: 0.7414 (m-30) REVERT: n 74 GLU cc_start: 0.8938 (tp30) cc_final: 0.8678 (tp30) REVERT: n 78 LYS cc_start: 0.8985 (tttt) cc_final: 0.8701 (tttt) REVERT: n 86 ARG cc_start: 0.8580 (ttp-170) cc_final: 0.8331 (mtp85) REVERT: n 120 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7523 (pm20) REVERT: o 3 LYS cc_start: 0.9062 (ttmt) cc_final: 0.8746 (ttmt) REVERT: o 68 LYS cc_start: 0.9366 (mttt) cc_final: 0.9101 (mmmt) REVERT: o 87 ILE cc_start: 0.8881 (mm) cc_final: 0.8439 (tp) REVERT: o 97 PHE cc_start: 0.9023 (m-80) cc_final: 0.8376 (m-80) REVERT: o 108 ASP cc_start: 0.9012 (p0) cc_final: 0.8800 (p0) REVERT: p 42 PHE cc_start: 0.8282 (OUTLIER) cc_final: 0.7999 (t80) REVERT: p 47 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9111 (mp) REVERT: p 86 LYS cc_start: 0.9238 (mmtt) cc_final: 0.9021 (mmtt) REVERT: q 4 LYS cc_start: 0.8590 (ptpt) cc_final: 0.8118 (ptmm) REVERT: q 18 LYS cc_start: 0.8920 (mptt) cc_final: 0.8669 (mppt) REVERT: q 36 GLN cc_start: 0.9243 (mp10) cc_final: 0.8376 (mp10) REVERT: q 60 TRP cc_start: 0.8596 (m-10) cc_final: 0.8198 (m-10) REVERT: q 80 ASN cc_start: 0.9268 (t0) cc_final: 0.8885 (t0) REVERT: q 96 ASP cc_start: 0.8806 (t70) cc_final: 0.8350 (t70) REVERT: q 101 ASP cc_start: 0.8708 (t70) cc_final: 0.8259 (t0) REVERT: r 22 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7437 (pp) REVERT: r 24 LYS cc_start: 0.8189 (ttpt) cc_final: 0.7698 (ttpp) REVERT: r 40 MET cc_start: 0.8334 (OUTLIER) cc_final: 0.7944 (mmp) REVERT: r 60 LYS cc_start: 0.9011 (mmmm) cc_final: 0.8755 (mmmm) REVERT: r 71 LYS cc_start: 0.8274 (tttt) cc_final: 0.7999 (tptm) REVERT: s 66 ILE cc_start: 0.9314 (mp) cc_final: 0.8923 (mp) REVERT: s 69 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8387 (mt) REVERT: t 25 GLU cc_start: 0.8347 (mp0) cc_final: 0.7899 (pm20) REVERT: t 84 TYR cc_start: 0.7643 (m-80) cc_final: 0.6819 (m-10) REVERT: u 32 LYS cc_start: 0.8909 (mttt) cc_final: 0.8448 (mttm) REVERT: u 39 ASN cc_start: 0.7493 (t0) cc_final: 0.7107 (t0) REVERT: u 45 GLN cc_start: 0.7061 (OUTLIER) cc_final: 0.6432 (pp30) REVERT: v 7 GLU cc_start: 0.7996 (pm20) cc_final: 0.7782 (pm20) REVERT: v 20 LEU cc_start: 0.9174 (tp) cc_final: 0.8709 (tp) REVERT: v 76 ASP cc_start: 0.8898 (t0) cc_final: 0.8505 (t0) REVERT: w 20 LYS cc_start: 0.8799 (OUTLIER) cc_final: 0.7945 (mmtm) REVERT: w 33 ILE cc_start: 0.8864 (mp) cc_final: 0.8556 (tp) REVERT: w 36 GLN cc_start: 0.8999 (pm20) cc_final: 0.8773 (pm20) REVERT: w 62 LYS cc_start: 0.7656 (mttt) cc_final: 0.7446 (mttm) REVERT: x 5 GLN cc_start: 0.8608 (mm-40) cc_final: 0.7850 (mt0) REVERT: x 17 ARG cc_start: 0.8104 (mmt180) cc_final: 0.7525 (mmt180) REVERT: x 36 ARG cc_start: 0.8985 (ptm-80) cc_final: 0.8573 (ptm-80) REVERT: y 1 MET cc_start: 0.7944 (tpp) cc_final: 0.7721 (tpp) REVERT: y 49 ASP cc_start: 0.9288 (m-30) cc_final: 0.8935 (p0) REVERT: y 52 ARG cc_start: 0.8582 (ttp80) cc_final: 0.7833 (ttp80) REVERT: z 31 ILE cc_start: 0.9066 (OUTLIER) cc_final: 0.8773 (tt) REVERT: z 38 GLU cc_start: 0.8679 (pt0) cc_final: 0.8159 (pp20) REVERT: C 6 GLU cc_start: 0.7694 (pm20) cc_final: 0.7380 (pm20) REVERT: C 34 GLU cc_start: 0.7635 (pp20) cc_final: 0.6975 (pp20) REVERT: D 28 ARG cc_start: 0.8645 (mtm-85) cc_final: 0.8328 (mtm-85) REVERT: E 48 MET cc_start: 0.8904 (mmp) cc_final: 0.8458 (mmp) REVERT: F 35 GLN cc_start: 0.8768 (OUTLIER) cc_final: 0.8184 (pm20) REVERT: G 22 TRP cc_start: 0.8104 (OUTLIER) cc_final: 0.7854 (p-90) REVERT: G 51 GLU cc_start: 0.9124 (pp20) cc_final: 0.8824 (pp20) REVERT: G 90 PHE cc_start: 0.7318 (p90) cc_final: 0.6721 (p90) REVERT: G 117 GLU cc_start: 0.8702 (pt0) cc_final: 0.8404 (pp20) REVERT: G 135 MET cc_start: 0.6759 (ttt) cc_final: 0.5705 (mtt) REVERT: G 164 ASP cc_start: 0.8340 (t0) cc_final: 0.7297 (p0) REVERT: G 168 GLU cc_start: 0.8490 (mm-30) cc_final: 0.7910 (mt-10) REVERT: G 183 PHE cc_start: 0.8156 (m-80) cc_final: 0.7628 (m-80) REVERT: G 197 PHE cc_start: 0.8414 (m-80) cc_final: 0.7621 (m-80) REVERT: G 203 ASP cc_start: 0.8152 (OUTLIER) cc_final: 0.7834 (p0) REVERT: H 26 LYS cc_start: 0.7703 (tttt) cc_final: 0.7062 (tttt) REVERT: H 39 ARG cc_start: 0.8445 (ttm-80) cc_final: 0.8019 (ttm-80) REVERT: H 45 GLU cc_start: 0.8467 (tm-30) cc_final: 0.8201 (pp20) REVERT: H 68 HIS cc_start: 0.8362 (m-70) cc_final: 0.7689 (m90) REVERT: H 109 GLU cc_start: 0.8167 (tp30) cc_final: 0.7692 (tp30) REVERT: H 133 MET cc_start: 0.7422 (ptt) cc_final: 0.6985 (ptt) REVERT: H 160 GLU cc_start: 0.5891 (tm-30) cc_final: 0.5467 (tm-30) REVERT: H 169 GLU cc_start: 0.6983 (mp0) cc_final: 0.6770 (mp0) REVERT: H 182 ASP cc_start: 0.7639 (m-30) cc_final: 0.7094 (m-30) REVERT: I 18 LEU cc_start: 0.8553 (mm) cc_final: 0.7751 (mm) REVERT: I 71 PHE cc_start: 0.9364 (t80) cc_final: 0.8957 (t80) REVERT: I 73 ASN cc_start: 0.9592 (m-40) cc_final: 0.9174 (m110) REVERT: I 77 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8818 (tm-30) REVERT: I 104 MET cc_start: 0.8091 (mmt) cc_final: 0.7577 (tmm) REVERT: I 114 ARG cc_start: 0.7902 (mmm-85) cc_final: 0.7481 (mmm-85) REVERT: J 22 LYS cc_start: 0.7912 (tttm) cc_final: 0.7533 (tptm) REVERT: J 61 LYS cc_start: 0.8245 (tttp) cc_final: 0.7521 (ttpp) REVERT: J 64 GLU cc_start: 0.8789 (mp0) cc_final: 0.8295 (mp0) REVERT: J 68 ARG cc_start: 0.8441 (mtt90) cc_final: 0.7795 (mtp-110) REVERT: J 81 GLN cc_start: 0.8827 (mm-40) cc_final: 0.8187 (mp10) REVERT: J 85 LYS cc_start: 0.8131 (pttt) cc_final: 0.7661 (pttm) REVERT: J 96 GLN cc_start: 0.7800 (tm-30) cc_final: 0.7204 (tm-30) REVERT: J 150 GLU cc_start: 0.9370 (mp0) cc_final: 0.9115 (mp0) REVERT: K 1 MET cc_start: 0.7553 (tpt) cc_final: 0.6859 (tpp) REVERT: K 5 GLU cc_start: 0.8842 (tt0) cc_final: 0.7894 (tt0) REVERT: K 78 PHE cc_start: 0.9083 (OUTLIER) cc_final: 0.8863 (m-80) REVERT: L 12 LEU cc_start: 0.8243 (pp) cc_final: 0.7737 (pp) REVERT: L 16 LYS cc_start: 0.8767 (mtmt) cc_final: 0.8254 (ttmt) REVERT: L 20 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8185 (mm-30) REVERT: L 100 MET cc_start: 0.8718 (ttm) cc_final: 0.8349 (ttm) REVERT: L 115 MET cc_start: 0.7872 (tpp) cc_final: 0.7574 (mpp) REVERT: L 117 LEU cc_start: 0.9605 (mt) cc_final: 0.9326 (pp) REVERT: L 147 ASN cc_start: 0.8477 (OUTLIER) cc_final: 0.8250 (t0) REVERT: M 21 LYS cc_start: 0.9233 (mtpp) cc_final: 0.8898 (mttt) REVERT: M 26 MET cc_start: 0.8576 (ptp) cc_final: 0.8258 (mpp) REVERT: M 49 LYS cc_start: 0.8912 (mmtt) cc_final: 0.8432 (mmmm) REVERT: M 57 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8145 (mp0) REVERT: M 75 GLN cc_start: 0.8736 (tm-30) cc_final: 0.8439 (tm-30) REVERT: M 83 ARG cc_start: 0.8442 (mmt180) cc_final: 0.8226 (mmt180) REVERT: M 85 TYR cc_start: 0.8335 (m-80) cc_final: 0.7858 (m-80) REVERT: M 90 GLU cc_start: 0.8797 (mm-30) cc_final: 0.8181 (mm-30) REVERT: M 110 MET cc_start: 0.8035 (ptp) cc_final: 0.7249 (ptp) REVERT: N 45 MET cc_start: 0.8651 (ppp) cc_final: 0.8137 (ppp) REVERT: N 129 ARG cc_start: 0.8337 (ptp90) cc_final: 0.8133 (ptp90) REVERT: P 41 LEU cc_start: 0.9011 (mp) cc_final: 0.8558 (tp) REVERT: P 64 VAL cc_start: 0.9355 (m) cc_final: 0.9126 (p) REVERT: P 80 ASN cc_start: 0.8480 (m-40) cc_final: 0.7741 (p0) REVERT: Q 42 LYS cc_start: 0.8153 (ptmt) cc_final: 0.7776 (ptpp) REVERT: R 18 LEU cc_start: 0.9418 (tt) cc_final: 0.9082 (pp) REVERT: S 47 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.9020 (mm) REVERT: T 72 LYS cc_start: 0.8820 (tmtt) cc_final: 0.8464 (tmtt) REVERT: U 34 GLU cc_start: 0.8421 (pm20) cc_final: 0.7756 (pm20) REVERT: U 39 PHE cc_start: 0.8365 (t80) cc_final: 0.8060 (t80) REVERT: U 51 ARG cc_start: 0.7693 (tpt90) cc_final: 0.7439 (tpt90) REVERT: U 60 TRP cc_start: 0.8820 (m100) cc_final: 0.8295 (m100) REVERT: V 8 GLN cc_start: 0.7247 (pp30) cc_final: 0.6810 (pp30) REVERT: V 20 ILE cc_start: 0.8194 (mm) cc_final: 0.7628 (mm) REVERT: W 29 LYS cc_start: 0.9284 (tptp) cc_final: 0.8962 (tptp) REVERT: W 31 TYR cc_start: 0.7852 (m-80) cc_final: 0.7626 (m-80) REVERT: W 56 ARG cc_start: 0.8111 (mtm-85) cc_final: 0.7570 (tpp80) REVERT: X 20 LYS cc_start: 0.9521 (ptmt) cc_final: 0.9297 (tptp) REVERT: Y 54 GLN cc_start: 0.8792 (tt0) cc_final: 0.8491 (tm-30) REVERT: Y 74 HIS cc_start: 0.8374 (OUTLIER) cc_final: 0.7898 (t-90) REVERT: Z 36 PHE cc_start: 0.8170 (m-80) cc_final: 0.7910 (m-10) outliers start: 435 outliers final: 356 residues processed: 1790 average time/residue: 1.3736 time to fit residues: 4237.0089 Evaluate side-chains 1904 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 1526 time to evaluate : 6.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 62 ARG Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 169 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 129 GLU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 85 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 58 ASP Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 8 ILE 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 48 LEU Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 81 ARG Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 49 ARG Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain y residue 59 GLU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 5 ASN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 13 VAL Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 187 GLU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 176 LYS Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 147 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL 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 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 37 TYR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 66 ILE Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 635 optimal weight: 10.0000 chunk 409 optimal weight: 5.9990 chunk 613 optimal weight: 10.0000 chunk 309 optimal weight: 6.9990 chunk 201 optimal weight: 5.9990 chunk 198 optimal weight: 5.9990 chunk 652 optimal weight: 10.0000 chunk 699 optimal weight: 9.9990 chunk 507 optimal weight: 8.9990 chunk 95 optimal weight: 8.9990 chunk 806 optimal weight: 7.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 85 ASN ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 114 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 ASN ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN l 38 GLN m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 107 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** O 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.5776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 163896 Z= 0.315 Angle : 0.721 12.736 245110 Z= 0.366 Chirality : 0.040 0.374 31338 Planarity : 0.005 0.069 13203 Dihedral : 23.838 179.968 81867 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 28.15 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.56 % Favored : 89.29 % Rotamer: Outliers : 8.29 % Allowed : 28.62 % Favored : 63.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.10), residues: 6004 helix: -0.81 (0.12), residues: 1819 sheet: -1.98 (0.15), residues: 1032 loop : -2.36 (0.11), residues: 3153 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP V 72 HIS 0.013 0.002 HIS O 56 PHE 0.048 0.002 PHE K 80 TYR 0.027 0.002 TYR G 212 ARG 0.009 0.001 ARG y 29 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1999 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 1586 time to evaluate : 6.726 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 47 ARG cc_start: 0.8505 (tpp80) cc_final: 0.7885 (tpp-160) REVERT: b 59 GLN cc_start: 0.8238 (pt0) cc_final: 0.7737 (mt0) REVERT: b 78 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7261 (mt-10) REVERT: b 81 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7280 (mt-10) REVERT: b 172 THR cc_start: 0.9402 (OUTLIER) cc_final: 0.9090 (p) REVERT: b 224 MET cc_start: 0.8735 (mtt) cc_final: 0.7906 (mtt) REVERT: b 237 ARG cc_start: 0.7907 (mtt180) cc_final: 0.7582 (ptp90) REVERT: b 260 LYS cc_start: 0.9210 (mtmt) cc_final: 0.8554 (mtmt) REVERT: c 38 LYS cc_start: 0.9165 (mtmm) cc_final: 0.8868 (mtmm) REVERT: c 106 LYS cc_start: 0.8362 (mttt) cc_final: 0.7988 (mttm) REVERT: c 124 ARG cc_start: 0.7940 (ttt-90) cc_final: 0.7627 (ttt180) REVERT: c 126 ASN cc_start: 0.8691 (m-40) cc_final: 0.8215 (t0) REVERT: c 148 GLN cc_start: 0.8269 (mp10) cc_final: 0.7865 (mm-40) REVERT: c 149 ASN cc_start: 0.8082 (t0) cc_final: 0.7395 (t0) REVERT: d 30 GLN cc_start: 0.8695 (tp-100) cc_final: 0.8259 (tp-100) REVERT: d 47 LYS cc_start: 0.7039 (ptpt) cc_final: 0.6267 (ptpt) REVERT: d 195 GLN cc_start: 0.8216 (tm-30) cc_final: 0.7662 (tm-30) REVERT: e 100 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8778 (mt-10) REVERT: e 133 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8570 (pm20) REVERT: f 41 GLU cc_start: 0.8752 (tp30) cc_final: 0.8410 (tp30) REVERT: f 94 ARG cc_start: 0.7407 (ttp80) cc_final: 0.7167 (ttp80) REVERT: f 110 HIS cc_start: 0.8452 (p-80) cc_final: 0.7935 (t70) REVERT: f 174 LYS cc_start: 0.6522 (pttm) cc_final: 0.5692 (tptt) REVERT: g 1 MET cc_start: 0.8349 (tpp) cc_final: 0.7955 (tpp) REVERT: g 7 ASP cc_start: 0.7690 (t70) cc_final: 0.7218 (t0) REVERT: g 42 LYS cc_start: 0.8024 (mttt) cc_final: 0.7718 (mmmm) REVERT: h 38 MET cc_start: 0.7715 (mpp) cc_final: 0.7260 (mpp) REVERT: h 86 MET cc_start: 0.8785 (OUTLIER) cc_final: 0.8252 (tpt) REVERT: i 34 ILE cc_start: 0.8224 (OUTLIER) cc_final: 0.7940 (tp) REVERT: i 124 MET cc_start: 0.6884 (OUTLIER) cc_final: 0.6644 (mmp) REVERT: j 15 TRP cc_start: 0.8785 (m100) cc_final: 0.8353 (m100) REVERT: j 41 LYS cc_start: 0.9093 (mttt) cc_final: 0.8450 (mttp) REVERT: j 70 THR cc_start: 0.9172 (p) cc_final: 0.8883 (t) REVERT: j 90 GLU cc_start: 0.8956 (OUTLIER) cc_final: 0.8562 (pt0) REVERT: j 118 MET cc_start: 0.8148 (mpp) cc_final: 0.7768 (mpp) REVERT: j 120 ARG cc_start: 0.9179 (OUTLIER) cc_final: 0.8859 (mtt90) REVERT: k 1 MET cc_start: 0.7308 (mmm) cc_final: 0.6769 (mmt) REVERT: k 54 LYS cc_start: 0.9034 (ttpp) cc_final: 0.8689 (tttm) REVERT: k 113 MET cc_start: 0.8741 (pmm) cc_final: 0.8478 (mmm) REVERT: l 10 GLU cc_start: 0.8826 (tp30) cc_final: 0.8348 (pm20) REVERT: l 58 TYR cc_start: 0.7980 (p90) cc_final: 0.7494 (p90) REVERT: m 1 MET cc_start: 0.7730 (mtp) cc_final: 0.7236 (ttm) REVERT: m 20 LEU cc_start: 0.7815 (OUTLIER) cc_final: 0.7428 (tt) REVERT: m 45 GLN cc_start: 0.9336 (mp10) cc_final: 0.8934 (mp10) REVERT: m 82 MET cc_start: 0.8970 (tpp) cc_final: 0.8734 (mmt) REVERT: m 90 GLU cc_start: 0.6958 (mm-30) cc_final: 0.6683 (mm-30) REVERT: m 100 LYS cc_start: 0.8550 (tttp) cc_final: 0.7987 (tttm) REVERT: n 20 MET cc_start: 0.8452 (tmm) cc_final: 0.7600 (tmm) REVERT: n 35 LYS cc_start: 0.8720 (tttp) cc_final: 0.8342 (mttp) REVERT: n 43 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8847 (mt-10) REVERT: n 58 ASP cc_start: 0.7910 (OUTLIER) cc_final: 0.7671 (m-30) REVERT: n 78 LYS cc_start: 0.8944 (tttt) cc_final: 0.8665 (tttt) REVERT: n 80 PHE cc_start: 0.8429 (m-80) cc_final: 0.8171 (m-10) REVERT: n 120 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7513 (pm20) REVERT: o 3 LYS cc_start: 0.9062 (ttmt) cc_final: 0.8759 (ttmt) REVERT: o 68 LYS cc_start: 0.9349 (mttt) cc_final: 0.9066 (mmmt) REVERT: o 87 ILE cc_start: 0.8872 (mm) cc_final: 0.8434 (tp) REVERT: o 97 PHE cc_start: 0.8944 (m-80) cc_final: 0.8358 (m-80) REVERT: o 108 ASP cc_start: 0.8977 (p0) cc_final: 0.8768 (p0) REVERT: p 42 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7966 (t80) REVERT: q 4 LYS cc_start: 0.8547 (ptpt) cc_final: 0.8116 (ptmm) REVERT: q 36 GLN cc_start: 0.9227 (mp10) cc_final: 0.8261 (mp10) REVERT: q 49 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.8401 (mtm-85) REVERT: q 60 TRP cc_start: 0.8597 (m-10) cc_final: 0.8217 (m-10) REVERT: q 80 ASN cc_start: 0.9229 (t0) cc_final: 0.8827 (t0) REVERT: q 96 ASP cc_start: 0.8822 (t70) cc_final: 0.8032 (t70) REVERT: q 101 ASP cc_start: 0.8610 (OUTLIER) cc_final: 0.8189 (t0) REVERT: r 13 ARG cc_start: 0.8836 (tmm-80) cc_final: 0.8376 (tmm-80) REVERT: r 22 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7289 (pp) REVERT: r 24 LYS cc_start: 0.8173 (ttpt) cc_final: 0.7585 (ttpp) REVERT: r 40 MET cc_start: 0.8208 (OUTLIER) cc_final: 0.7779 (tpp) REVERT: r 60 LYS cc_start: 0.9003 (mmmm) cc_final: 0.8736 (mmmm) REVERT: r 71 LYS cc_start: 0.8286 (tttt) cc_final: 0.7971 (tptm) REVERT: s 2 GLU cc_start: 0.7979 (tp30) cc_final: 0.7733 (tp30) REVERT: s 66 ILE cc_start: 0.9331 (mp) cc_final: 0.8980 (mp) REVERT: s 69 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8537 (mt) REVERT: t 4 GLU cc_start: 0.8331 (tt0) cc_final: 0.7420 (pp20) REVERT: t 25 GLU cc_start: 0.8383 (mp0) cc_final: 0.8002 (pm20) REVERT: t 27 SER cc_start: 0.9194 (OUTLIER) cc_final: 0.8813 (p) REVERT: t 84 TYR cc_start: 0.7644 (m-80) cc_final: 0.6887 (m-10) REVERT: u 39 ASN cc_start: 0.7596 (t0) cc_final: 0.7218 (t0) REVERT: u 45 GLN cc_start: 0.6976 (OUTLIER) cc_final: 0.6374 (pp30) REVERT: v 7 GLU cc_start: 0.8100 (pm20) cc_final: 0.7778 (pm20) REVERT: v 20 LEU cc_start: 0.9164 (tp) cc_final: 0.8707 (tp) REVERT: v 76 ASP cc_start: 0.9016 (t0) cc_final: 0.8792 (t0) REVERT: w 20 LYS cc_start: 0.8708 (OUTLIER) cc_final: 0.7814 (mmtm) REVERT: w 33 ILE cc_start: 0.8920 (mp) cc_final: 0.8540 (tp) REVERT: w 36 GLN cc_start: 0.8986 (pm20) cc_final: 0.8728 (pm20) REVERT: w 62 LYS cc_start: 0.7689 (mttt) cc_final: 0.7419 (mttm) REVERT: x 5 GLN cc_start: 0.8591 (mm-40) cc_final: 0.7854 (mt0) REVERT: x 17 ARG cc_start: 0.8013 (mmt180) cc_final: 0.7445 (mmt180) REVERT: x 36 ARG cc_start: 0.8920 (ptm-80) cc_final: 0.8489 (ptm-80) REVERT: x 42 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.5928 (mp0) REVERT: x 76 LYS cc_start: 0.8743 (mmmt) cc_final: 0.8256 (tppt) REVERT: y 1 MET cc_start: 0.8021 (tpp) cc_final: 0.7808 (tpp) REVERT: y 13 GLU cc_start: 0.8837 (pp20) cc_final: 0.8567 (pp20) REVERT: y 49 ASP cc_start: 0.9326 (m-30) cc_final: 0.8973 (p0) REVERT: y 52 ARG cc_start: 0.8709 (ttp80) cc_final: 0.7992 (ttp-170) REVERT: z 4 ILE cc_start: 0.8914 (mm) cc_final: 0.8566 (mm) REVERT: z 31 ILE cc_start: 0.9041 (OUTLIER) cc_final: 0.8713 (tt) REVERT: z 38 GLU cc_start: 0.8631 (pt0) cc_final: 0.7963 (pp20) REVERT: C 34 GLU cc_start: 0.7658 (pp20) cc_final: 0.7027 (pp20) REVERT: D 19 ARG cc_start: 0.8591 (ttt-90) cc_final: 0.8271 (ttt-90) REVERT: D 28 ARG cc_start: 0.8711 (mtm-85) cc_final: 0.8301 (mtm-85) REVERT: E 21 PHE cc_start: 0.8813 (m-10) cc_final: 0.8486 (m-10) REVERT: E 38 LYS cc_start: 0.9263 (tttt) cc_final: 0.8693 (tptt) REVERT: E 48 MET cc_start: 0.8899 (mmp) cc_final: 0.8505 (mmp) REVERT: E 56 LEU cc_start: 0.9097 (mt) cc_final: 0.8844 (tt) REVERT: F 12 ARG cc_start: 0.8265 (mmp80) cc_final: 0.7772 (ptt180) REVERT: F 35 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.7794 (pm20) REVERT: G 22 TRP cc_start: 0.8107 (OUTLIER) cc_final: 0.7900 (p-90) REVERT: G 51 GLU cc_start: 0.9061 (pp20) cc_final: 0.8677 (pp20) REVERT: G 90 PHE cc_start: 0.7270 (p90) cc_final: 0.6579 (p90) REVERT: G 117 GLU cc_start: 0.8729 (pt0) cc_final: 0.8501 (pp20) REVERT: G 125 PHE cc_start: 0.7890 (m-80) cc_final: 0.7607 (m-80) REVERT: G 135 MET cc_start: 0.6741 (ttt) cc_final: 0.5706 (mtt) REVERT: G 164 ASP cc_start: 0.8248 (t0) cc_final: 0.7191 (p0) REVERT: G 168 GLU cc_start: 0.8497 (mm-30) cc_final: 0.7794 (mm-30) REVERT: G 180 ILE cc_start: 0.7909 (tp) cc_final: 0.7609 (tt) REVERT: G 183 PHE cc_start: 0.8116 (m-80) cc_final: 0.7601 (m-80) REVERT: G 197 PHE cc_start: 0.8163 (m-80) cc_final: 0.7440 (m-80) REVERT: G 203 ASP cc_start: 0.8117 (OUTLIER) cc_final: 0.7818 (p0) REVERT: H 5 HIS cc_start: 0.8481 (t-90) cc_final: 0.8137 (t-170) REVERT: H 26 LYS cc_start: 0.7627 (tttt) cc_final: 0.6814 (tttt) REVERT: H 39 ARG cc_start: 0.8393 (ttm-80) cc_final: 0.7951 (ttm-80) REVERT: H 109 GLU cc_start: 0.8126 (tp30) cc_final: 0.7626 (tp30) REVERT: H 133 MET cc_start: 0.7306 (ptt) cc_final: 0.6843 (ptt) REVERT: H 151 GLU cc_start: 0.8830 (OUTLIER) cc_final: 0.8588 (pt0) REVERT: H 160 GLU cc_start: 0.6268 (tm-30) cc_final: 0.5859 (tm-30) REVERT: H 169 GLU cc_start: 0.7022 (mp0) cc_final: 0.6798 (mp0) REVERT: H 182 ASP cc_start: 0.7677 (m-30) cc_final: 0.7114 (m-30) REVERT: I 14 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7552 (tp30) REVERT: I 18 LEU cc_start: 0.8539 (mm) cc_final: 0.7696 (mm) REVERT: I 47 LEU cc_start: 0.8710 (tp) cc_final: 0.8427 (tp) REVERT: I 67 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8740 (tp) REVERT: I 71 PHE cc_start: 0.9348 (t80) cc_final: 0.8965 (t80) REVERT: I 73 ASN cc_start: 0.9606 (m-40) cc_final: 0.9202 (m110) REVERT: I 77 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8761 (tm-30) REVERT: I 104 MET cc_start: 0.8064 (mmt) cc_final: 0.7561 (tmm) REVERT: I 114 ARG cc_start: 0.7885 (mmm-85) cc_final: 0.7471 (mmm-85) REVERT: I 202 LEU cc_start: 0.9320 (tt) cc_final: 0.9110 (tt) REVERT: J 22 LYS cc_start: 0.7956 (tttm) cc_final: 0.7600 (tptm) REVERT: J 64 GLU cc_start: 0.8760 (mp0) cc_final: 0.8490 (mp0) REVERT: J 68 ARG cc_start: 0.8321 (mtt90) cc_final: 0.7773 (mtp-110) REVERT: J 81 GLN cc_start: 0.8761 (mm-40) cc_final: 0.8112 (mp10) REVERT: J 85 LYS cc_start: 0.8187 (pttt) cc_final: 0.7724 (pttm) REVERT: J 96 GLN cc_start: 0.7626 (tm-30) cc_final: 0.6952 (tm-30) REVERT: J 150 GLU cc_start: 0.9366 (mp0) cc_final: 0.9073 (mp0) REVERT: K 1 MET cc_start: 0.7802 (tpt) cc_final: 0.7093 (tpp) REVERT: K 5 GLU cc_start: 0.8750 (tt0) cc_final: 0.7844 (tt0) REVERT: K 78 PHE cc_start: 0.9114 (OUTLIER) cc_final: 0.8734 (m-10) REVERT: L 12 LEU cc_start: 0.8394 (pp) cc_final: 0.7797 (pp) REVERT: L 20 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8046 (mm-30) REVERT: L 117 LEU cc_start: 0.9615 (mt) cc_final: 0.9353 (pp) REVERT: M 21 LYS cc_start: 0.9226 (mtpp) cc_final: 0.8871 (mttt) REVERT: M 26 MET cc_start: 0.8565 (ptp) cc_final: 0.8257 (mpp) REVERT: M 57 GLU cc_start: 0.9193 (mm-30) cc_final: 0.8183 (mp0) REVERT: M 66 GLN cc_start: 0.8497 (mm110) cc_final: 0.8288 (mm110) REVERT: M 75 GLN cc_start: 0.8688 (tm-30) cc_final: 0.8403 (tm-30) REVERT: M 85 TYR cc_start: 0.8240 (m-80) cc_final: 0.7752 (m-80) REVERT: M 86 LYS cc_start: 0.8569 (mptt) cc_final: 0.8174 (tppt) REVERT: M 90 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8268 (mm-30) REVERT: M 110 MET cc_start: 0.8108 (ptp) cc_final: 0.7618 (ptp) REVERT: N 12 LYS cc_start: 0.8255 (ttpt) cc_final: 0.7628 (ptmt) REVERT: N 35 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8418 (tp30) REVERT: N 45 MET cc_start: 0.8649 (ppp) cc_final: 0.8109 (ppp) REVERT: N 129 ARG cc_start: 0.8333 (ptp90) cc_final: 0.7860 (ptp90) REVERT: O 42 LEU cc_start: 0.7084 (tp) cc_final: 0.6796 (mp) REVERT: P 41 LEU cc_start: 0.8938 (mp) cc_final: 0.8498 (tp) REVERT: P 64 VAL cc_start: 0.9366 (m) cc_final: 0.9126 (p) REVERT: P 80 ASN cc_start: 0.8403 (m-40) cc_final: 0.7406 (p0) REVERT: Q 28 GLN cc_start: 0.8377 (mp10) cc_final: 0.7788 (mp10) REVERT: Q 42 LYS cc_start: 0.8065 (ptmt) cc_final: 0.7726 (ptpp) REVERT: R 18 LEU cc_start: 0.9423 (tt) cc_final: 0.9088 (pp) REVERT: R 89 ARG cc_start: 0.8660 (mmm160) cc_final: 0.8396 (ttm-80) REVERT: R 106 ARG cc_start: 0.8237 (mmm-85) cc_final: 0.7301 (mmm-85) REVERT: S 47 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9007 (mm) REVERT: T 72 LYS cc_start: 0.8754 (tmtt) cc_final: 0.8413 (tmtt) REVERT: U 34 GLU cc_start: 0.8542 (pm20) cc_final: 0.7739 (pm20) REVERT: U 36 VAL cc_start: 0.8188 (t) cc_final: 0.7982 (t) REVERT: U 39 PHE cc_start: 0.8403 (t80) cc_final: 0.8026 (t80) REVERT: U 51 ARG cc_start: 0.7747 (tpt90) cc_final: 0.7501 (tpt90) REVERT: U 60 TRP cc_start: 0.8844 (m100) cc_final: 0.8163 (m100) REVERT: V 20 ILE cc_start: 0.8213 (mm) cc_final: 0.7662 (mm) REVERT: W 29 LYS cc_start: 0.9220 (tptp) cc_final: 0.8851 (tptp) REVERT: W 31 TYR cc_start: 0.7893 (m-80) cc_final: 0.7689 (m-80) REVERT: W 56 ARG cc_start: 0.8133 (mtm-85) cc_final: 0.7528 (tpp80) REVERT: X 17 LYS cc_start: 0.9337 (ttmt) cc_final: 0.8955 (ptpp) REVERT: X 20 LYS cc_start: 0.9534 (ptmt) cc_final: 0.9289 (tptp) REVERT: Y 26 MET cc_start: 0.8653 (ttt) cc_final: 0.8078 (tpp) REVERT: Y 54 GLN cc_start: 0.8748 (tt0) cc_final: 0.8495 (tm-30) REVERT: Y 74 HIS cc_start: 0.8316 (OUTLIER) cc_final: 0.7841 (t-90) REVERT: Z 27 VAL cc_start: 0.8522 (m) cc_final: 0.8122 (t) outliers start: 413 outliers final: 339 residues processed: 1794 average time/residue: 1.3827 time to fit residues: 4267.7510 Evaluate side-chains 1910 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1543 time to evaluate : 6.689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 112 ASP Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 169 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 128 HIS Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 90 GLU Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 58 ASP Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE 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 48 LEU Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 81 ARG Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 49 ARG Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 101 ASP Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 85 ARG Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain y residue 59 GLU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 187 GLU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 125 GLN Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 65 GLN Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 16 PHE Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 66 ILE Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 933 optimal weight: 10.0000 chunk 983 optimal weight: 10.0000 chunk 897 optimal weight: 10.0000 chunk 956 optimal weight: 10.0000 chunk 575 optimal weight: 50.0000 chunk 416 optimal weight: 5.9990 chunk 751 optimal weight: 10.0000 chunk 293 optimal weight: 0.0570 chunk 864 optimal weight: 10.0000 chunk 904 optimal weight: 10.0000 chunk 953 optimal weight: 10.0000 overall best weight: 7.2112 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 107 ASN p 2 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS J 72 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN O 56 HIS ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8198 moved from start: 0.5868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 163896 Z= 0.340 Angle : 0.749 15.459 245110 Z= 0.379 Chirality : 0.040 0.372 31338 Planarity : 0.006 0.086 13203 Dihedral : 23.864 179.560 81867 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 29.77 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.73 % Favored : 88.12 % Rotamer: Outliers : 7.99 % Allowed : 29.34 % Favored : 62.67 % 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: -2.72 (0.10), residues: 6004 helix: -0.81 (0.12), residues: 1822 sheet: -2.01 (0.15), residues: 1057 loop : -2.36 (0.11), residues: 3125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP V 72 HIS 0.012 0.002 HIS r 82 PHE 0.047 0.002 PHE K 80 TYR 0.064 0.002 TYR e 21 ARG 0.011 0.001 ARG I 62 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1965 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 1567 time to evaluate : 6.671 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 47 ARG cc_start: 0.8519 (tpp80) cc_final: 0.7910 (tpp-160) REVERT: b 59 GLN cc_start: 0.8195 (pt0) cc_final: 0.7771 (mt0) REVERT: b 78 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7152 (mt-10) REVERT: b 81 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7319 (mt-10) REVERT: b 153 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8526 (mt) REVERT: b 172 THR cc_start: 0.9422 (OUTLIER) cc_final: 0.9086 (p) REVERT: b 224 MET cc_start: 0.8676 (mtt) cc_final: 0.7868 (mtt) REVERT: b 237 ARG cc_start: 0.7925 (mtt180) cc_final: 0.7627 (ptp90) REVERT: c 38 LYS cc_start: 0.9180 (mtmm) cc_final: 0.8961 (mtmm) REVERT: c 106 LYS cc_start: 0.8397 (mttt) cc_final: 0.8030 (mttm) REVERT: c 126 ASN cc_start: 0.8697 (m-40) cc_final: 0.8115 (t0) REVERT: c 148 GLN cc_start: 0.8177 (mp10) cc_final: 0.7778 (mm-40) REVERT: c 149 ASN cc_start: 0.8099 (t0) cc_final: 0.7413 (t0) REVERT: d 30 GLN cc_start: 0.8746 (tp-100) cc_final: 0.8323 (tp-100) REVERT: d 47 LYS cc_start: 0.7007 (ptpt) cc_final: 0.6225 (ptpt) REVERT: d 195 GLN cc_start: 0.8244 (tm-30) cc_final: 0.7669 (tm-30) REVERT: d 199 MET cc_start: 0.8029 (tmm) cc_final: 0.7591 (tmm) REVERT: e 100 GLU cc_start: 0.9061 (mt-10) cc_final: 0.8795 (mt-10) REVERT: e 133 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8561 (pm20) REVERT: f 41 GLU cc_start: 0.8759 (tp30) cc_final: 0.8381 (tp30) REVERT: f 94 ARG cc_start: 0.7412 (ttp80) cc_final: 0.7173 (ttp80) REVERT: f 110 HIS cc_start: 0.8465 (p-80) cc_final: 0.7944 (t70) REVERT: f 174 LYS cc_start: 0.6647 (pttm) cc_final: 0.5801 (tptt) REVERT: g 1 MET cc_start: 0.8376 (tpp) cc_final: 0.7979 (tpp) REVERT: g 7 ASP cc_start: 0.7573 (t70) cc_final: 0.7075 (t0) REVERT: g 42 LYS cc_start: 0.7995 (mttt) cc_final: 0.7686 (mmmm) REVERT: h 38 MET cc_start: 0.7707 (mpp) cc_final: 0.7249 (mpp) REVERT: h 86 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8250 (tpt) REVERT: i 34 ILE cc_start: 0.8114 (OUTLIER) cc_final: 0.7813 (tp) REVERT: i 124 MET cc_start: 0.6825 (OUTLIER) cc_final: 0.6598 (mmp) REVERT: j 15 TRP cc_start: 0.8807 (m100) cc_final: 0.8322 (m100) REVERT: j 41 LYS cc_start: 0.9099 (mttt) cc_final: 0.8457 (mttp) REVERT: j 70 THR cc_start: 0.9169 (p) cc_final: 0.8895 (t) REVERT: j 90 GLU cc_start: 0.8972 (pt0) cc_final: 0.8603 (pt0) REVERT: j 118 MET cc_start: 0.8024 (mpp) cc_final: 0.7817 (mpp) REVERT: j 120 ARG cc_start: 0.9181 (OUTLIER) cc_final: 0.8856 (mtt90) REVERT: k 1 MET cc_start: 0.7321 (mmm) cc_final: 0.6807 (mmt) REVERT: k 54 LYS cc_start: 0.9034 (ttpp) cc_final: 0.8696 (tttm) REVERT: l 10 GLU cc_start: 0.8832 (tp30) cc_final: 0.8339 (pm20) REVERT: l 58 TYR cc_start: 0.8028 (p90) cc_final: 0.7538 (p90) REVERT: m 1 MET cc_start: 0.7721 (mtp) cc_final: 0.7204 (ttm) REVERT: m 20 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7458 (tt) REVERT: m 45 GLN cc_start: 0.9342 (mp10) cc_final: 0.8940 (mp10) REVERT: m 82 MET cc_start: 0.8906 (tpp) cc_final: 0.8658 (mmt) REVERT: m 90 GLU cc_start: 0.6952 (mm-30) cc_final: 0.6676 (mm-30) REVERT: m 100 LYS cc_start: 0.8571 (tttp) cc_final: 0.8025 (tttm) REVERT: n 8 ARG cc_start: 0.7169 (mtt90) cc_final: 0.6737 (mtt90) REVERT: n 20 MET cc_start: 0.8520 (tmm) cc_final: 0.7666 (tmm) REVERT: n 43 GLU cc_start: 0.9070 (mt-10) cc_final: 0.8868 (mt-10) REVERT: n 58 ASP cc_start: 0.7920 (OUTLIER) cc_final: 0.7701 (m-30) REVERT: n 74 GLU cc_start: 0.8845 (tp30) cc_final: 0.8627 (tp30) REVERT: n 78 LYS cc_start: 0.8952 (tttt) cc_final: 0.8676 (tttt) REVERT: n 80 PHE cc_start: 0.8424 (m-80) cc_final: 0.8220 (m-10) REVERT: n 87 PHE cc_start: 0.8828 (m-80) cc_final: 0.8515 (m-80) REVERT: n 120 GLU cc_start: 0.7850 (mm-30) cc_final: 0.7569 (pm20) REVERT: o 3 LYS cc_start: 0.9058 (ttmt) cc_final: 0.8749 (ttmt) REVERT: o 68 LYS cc_start: 0.9352 (mttt) cc_final: 0.9070 (mmmt) REVERT: o 87 ILE cc_start: 0.8851 (mm) cc_final: 0.8446 (tp) REVERT: o 97 PHE cc_start: 0.8963 (m-80) cc_final: 0.8364 (m-80) REVERT: o 108 ASP cc_start: 0.8988 (p0) cc_final: 0.8779 (p0) REVERT: p 42 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.7926 (t80) REVERT: p 86 LYS cc_start: 0.9142 (mmtt) cc_final: 0.8805 (mmtt) REVERT: q 4 LYS cc_start: 0.8580 (ptpt) cc_final: 0.8126 (ptmm) REVERT: q 18 LYS cc_start: 0.8934 (mptt) cc_final: 0.8658 (mppt) REVERT: q 36 GLN cc_start: 0.9242 (mp10) cc_final: 0.8351 (mp10) REVERT: q 60 TRP cc_start: 0.8585 (m-10) cc_final: 0.8201 (m-10) REVERT: q 80 ASN cc_start: 0.9240 (t0) cc_final: 0.8842 (t0) REVERT: q 96 ASP cc_start: 0.8794 (t70) cc_final: 0.7998 (t70) REVERT: q 101 ASP cc_start: 0.8647 (t70) cc_final: 0.8206 (t0) REVERT: r 13 ARG cc_start: 0.8821 (tmm-80) cc_final: 0.8374 (tmm-80) REVERT: r 22 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7374 (pp) REVERT: r 24 LYS cc_start: 0.8187 (ttpt) cc_final: 0.7588 (ttpp) REVERT: r 40 MET cc_start: 0.8231 (OUTLIER) cc_final: 0.7828 (mmp) REVERT: r 60 LYS cc_start: 0.8999 (mmmm) cc_final: 0.8721 (mmmm) REVERT: r 71 LYS cc_start: 0.8311 (tttt) cc_final: 0.8008 (tptm) REVERT: s 66 ILE cc_start: 0.9310 (mp) cc_final: 0.8559 (mt) REVERT: s 69 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8451 (mt) REVERT: t 4 GLU cc_start: 0.8480 (tt0) cc_final: 0.7607 (pp20) REVERT: t 6 ARG cc_start: 0.9048 (tpt-90) cc_final: 0.8113 (ttm110) REVERT: t 25 GLU cc_start: 0.8450 (mp0) cc_final: 0.8045 (pm20) REVERT: t 27 SER cc_start: 0.9193 (OUTLIER) cc_final: 0.8876 (p) REVERT: t 84 TYR cc_start: 0.7656 (m-80) cc_final: 0.6881 (m-10) REVERT: u 39 ASN cc_start: 0.7581 (t0) cc_final: 0.7221 (t0) REVERT: u 45 GLN cc_start: 0.6910 (OUTLIER) cc_final: 0.6285 (pp30) REVERT: u 99 SER cc_start: 0.8602 (p) cc_final: 0.8116 (t) REVERT: v 7 GLU cc_start: 0.8079 (pm20) cc_final: 0.7780 (pm20) REVERT: v 20 LEU cc_start: 0.9167 (tp) cc_final: 0.8706 (tp) REVERT: v 76 ASP cc_start: 0.9007 (t0) cc_final: 0.8784 (t0) REVERT: w 15 LYS cc_start: 0.8282 (mmtm) cc_final: 0.7979 (mptt) REVERT: w 20 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.7831 (mmtm) REVERT: w 33 ILE cc_start: 0.8929 (mp) cc_final: 0.8556 (tp) REVERT: w 36 GLN cc_start: 0.9007 (pm20) cc_final: 0.8756 (pm20) REVERT: w 62 LYS cc_start: 0.7694 (mttt) cc_final: 0.7415 (mttm) REVERT: x 5 GLN cc_start: 0.8591 (mm-40) cc_final: 0.7868 (mt0) REVERT: x 17 ARG cc_start: 0.8026 (mmt180) cc_final: 0.7471 (mmt180) REVERT: x 36 ARG cc_start: 0.8956 (ptm-80) cc_final: 0.8530 (ptm-80) REVERT: x 42 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.5945 (mp0) REVERT: x 61 LYS cc_start: 0.8087 (mttt) cc_final: 0.7618 (mmtt) REVERT: x 76 LYS cc_start: 0.8712 (mmmt) cc_final: 0.8336 (tppt) REVERT: y 13 GLU cc_start: 0.8819 (pp20) cc_final: 0.8590 (pp20) REVERT: y 31 GLN cc_start: 0.8313 (tp40) cc_final: 0.7840 (tp40) REVERT: y 52 ARG cc_start: 0.8591 (ttp80) cc_final: 0.8198 (tpp80) REVERT: z 4 ILE cc_start: 0.8949 (mm) cc_final: 0.8624 (mm) REVERT: z 31 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8781 (tt) REVERT: z 38 GLU cc_start: 0.8615 (pt0) cc_final: 0.7925 (pp20) REVERT: B 14 MET cc_start: 0.7491 (mmm) cc_final: 0.6938 (mmt) REVERT: C 6 GLU cc_start: 0.7667 (pm20) cc_final: 0.7394 (pm20) REVERT: C 34 GLU cc_start: 0.7676 (pp20) cc_final: 0.7025 (pp20) REVERT: E 21 PHE cc_start: 0.8837 (m-10) cc_final: 0.8497 (m-10) REVERT: E 48 MET cc_start: 0.8902 (mmp) cc_final: 0.8505 (mmp) REVERT: F 35 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8115 (pm20) REVERT: G 22 TRP cc_start: 0.8075 (OUTLIER) cc_final: 0.7856 (p-90) REVERT: G 51 GLU cc_start: 0.9051 (pp20) cc_final: 0.8646 (pp20) REVERT: G 90 PHE cc_start: 0.7349 (p90) cc_final: 0.6590 (p90) REVERT: G 117 GLU cc_start: 0.8741 (pt0) cc_final: 0.8512 (pp20) REVERT: G 125 PHE cc_start: 0.7900 (m-80) cc_final: 0.7618 (m-80) REVERT: G 135 MET cc_start: 0.6736 (ttt) cc_final: 0.5708 (mtt) REVERT: G 164 ASP cc_start: 0.8264 (t0) cc_final: 0.7294 (p0) REVERT: G 168 GLU cc_start: 0.8529 (mm-30) cc_final: 0.7897 (mt-10) REVERT: G 173 LYS cc_start: 0.9246 (OUTLIER) cc_final: 0.8911 (ttmm) REVERT: G 180 ILE cc_start: 0.7893 (tp) cc_final: 0.7606 (tt) REVERT: G 183 PHE cc_start: 0.8065 (m-80) cc_final: 0.7620 (m-80) REVERT: G 197 PHE cc_start: 0.8435 (m-80) cc_final: 0.7599 (m-80) REVERT: G 203 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7820 (p0) REVERT: H 5 HIS cc_start: 0.8473 (t-90) cc_final: 0.8173 (t-170) REVERT: H 26 LYS cc_start: 0.7708 (tttt) cc_final: 0.7015 (tttt) REVERT: H 39 ARG cc_start: 0.8408 (ttm-80) cc_final: 0.7983 (ttm-80) REVERT: H 68 HIS cc_start: 0.8466 (m-70) cc_final: 0.8002 (m90) REVERT: H 109 GLU cc_start: 0.8154 (tp30) cc_final: 0.7673 (tp30) REVERT: H 133 MET cc_start: 0.7284 (ptt) cc_final: 0.6850 (ptt) REVERT: H 151 GLU cc_start: 0.8846 (OUTLIER) cc_final: 0.8608 (pt0) REVERT: H 160 GLU cc_start: 0.6278 (tm-30) cc_final: 0.5865 (tm-30) REVERT: H 169 GLU cc_start: 0.7034 (mp0) cc_final: 0.6806 (mp0) REVERT: H 182 ASP cc_start: 0.7690 (m-30) cc_final: 0.7130 (m-30) REVERT: I 18 LEU cc_start: 0.8424 (mm) cc_final: 0.7696 (mm) REVERT: I 47 LEU cc_start: 0.8761 (tp) cc_final: 0.8501 (tp) REVERT: I 58 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7555 (tm-30) REVERT: I 71 PHE cc_start: 0.9347 (t80) cc_final: 0.8946 (t80) REVERT: I 73 ASN cc_start: 0.9577 (m-40) cc_final: 0.9154 (m110) REVERT: I 77 GLU cc_start: 0.9067 (tm-30) cc_final: 0.8766 (tm-30) REVERT: I 104 MET cc_start: 0.8068 (mmt) cc_final: 0.7543 (tmm) REVERT: I 114 ARG cc_start: 0.7844 (mmm-85) cc_final: 0.7451 (mmm-85) REVERT: J 22 LYS cc_start: 0.8121 (tttm) cc_final: 0.7753 (tptm) REVERT: J 64 GLU cc_start: 0.8779 (mp0) cc_final: 0.8481 (mp0) REVERT: J 68 ARG cc_start: 0.8345 (mtt90) cc_final: 0.7721 (mtp-110) REVERT: J 81 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8122 (mp10) REVERT: J 85 LYS cc_start: 0.8202 (pttt) cc_final: 0.7734 (pttm) REVERT: J 96 GLN cc_start: 0.7609 (tm-30) cc_final: 0.6885 (tm-30) REVERT: J 150 GLU cc_start: 0.9393 (mp0) cc_final: 0.9089 (mp0) REVERT: K 1 MET cc_start: 0.7816 (tpt) cc_final: 0.7040 (tpp) REVERT: K 5 GLU cc_start: 0.8743 (tt0) cc_final: 0.7816 (tt0) REVERT: K 78 PHE cc_start: 0.9126 (OUTLIER) cc_final: 0.8737 (m-10) REVERT: L 12 LEU cc_start: 0.8378 (pp) cc_final: 0.7786 (pp) REVERT: L 20 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8127 (mm-30) REVERT: L 46 LEU cc_start: 0.9247 (mt) cc_final: 0.8943 (pp) REVERT: L 100 MET cc_start: 0.8788 (ttm) cc_final: 0.8357 (ttm) REVERT: L 115 MET cc_start: 0.7864 (OUTLIER) cc_final: 0.7321 (mpp) REVERT: L 117 LEU cc_start: 0.9616 (mt) cc_final: 0.9350 (pp) REVERT: L 147 ASN cc_start: 0.8354 (t0) cc_final: 0.7632 (t0) REVERT: M 21 LYS cc_start: 0.9225 (mtpp) cc_final: 0.8873 (mttt) REVERT: M 26 MET cc_start: 0.8568 (ptp) cc_final: 0.8256 (mpp) REVERT: M 57 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8185 (mp0) REVERT: M 66 GLN cc_start: 0.8516 (mm110) cc_final: 0.8307 (mm110) REVERT: M 75 GLN cc_start: 0.8700 (tm-30) cc_final: 0.8418 (tm-30) REVERT: M 90 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8136 (mm-30) REVERT: M 95 MET cc_start: 0.8876 (OUTLIER) cc_final: 0.8482 (ttp) REVERT: M 110 MET cc_start: 0.8093 (ptp) cc_final: 0.7284 (ptp) REVERT: N 34 LEU cc_start: 0.9647 (pt) cc_final: 0.9236 (mt) REVERT: N 45 MET cc_start: 0.8656 (ppp) cc_final: 0.8128 (ppp) REVERT: N 129 ARG cc_start: 0.8364 (ptp90) cc_final: 0.7899 (ptp90) REVERT: O 42 LEU cc_start: 0.7102 (tp) cc_final: 0.6832 (mp) REVERT: P 41 LEU cc_start: 0.8948 (mp) cc_final: 0.8554 (tp) REVERT: P 64 VAL cc_start: 0.9360 (m) cc_final: 0.9122 (p) REVERT: P 80 ASN cc_start: 0.8413 (m-40) cc_final: 0.7417 (p0) REVERT: Q 28 GLN cc_start: 0.8355 (mp10) cc_final: 0.7759 (mp10) REVERT: Q 42 LYS cc_start: 0.8076 (ptmt) cc_final: 0.7698 (ptpp) REVERT: Q 69 GLU cc_start: 0.7359 (pm20) cc_final: 0.6594 (mp0) REVERT: Q 98 ARG cc_start: 0.7148 (mmm-85) cc_final: 0.5471 (mtp85) REVERT: R 18 LEU cc_start: 0.9416 (tt) cc_final: 0.9080 (pp) REVERT: R 106 ARG cc_start: 0.8239 (mmm-85) cc_final: 0.7313 (mmm-85) REVERT: S 47 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.9017 (mm) REVERT: T 72 LYS cc_start: 0.8791 (tmtt) cc_final: 0.8423 (tmtt) REVERT: U 34 GLU cc_start: 0.8492 (pm20) cc_final: 0.7638 (pm20) REVERT: U 36 VAL cc_start: 0.8086 (t) cc_final: 0.7871 (t) REVERT: U 39 PHE cc_start: 0.8408 (t80) cc_final: 0.8080 (t80) REVERT: U 51 ARG cc_start: 0.7736 (tpt90) cc_final: 0.7479 (tpt90) REVERT: U 60 TRP cc_start: 0.8863 (m100) cc_final: 0.8174 (m100) REVERT: V 20 ILE cc_start: 0.8407 (mm) cc_final: 0.7854 (mm) REVERT: V 64 ARG cc_start: 0.8197 (ptm160) cc_final: 0.7981 (ptm160) REVERT: W 31 TYR cc_start: 0.7859 (m-80) cc_final: 0.7638 (m-80) REVERT: W 56 ARG cc_start: 0.8078 (mtm-85) cc_final: 0.7522 (tpp80) REVERT: X 17 LYS cc_start: 0.9326 (ttmt) cc_final: 0.8940 (ptpp) REVERT: X 20 LYS cc_start: 0.9536 (ptmt) cc_final: 0.9289 (tptp) REVERT: Y 17 ARG cc_start: 0.8026 (ttp80) cc_final: 0.7638 (ttm-80) REVERT: Y 26 MET cc_start: 0.8665 (ttt) cc_final: 0.7529 (mmm) REVERT: Y 54 GLN cc_start: 0.8728 (tt0) cc_final: 0.8510 (tm-30) REVERT: Y 74 HIS cc_start: 0.8399 (OUTLIER) cc_final: 0.7905 (t-90) REVERT: Z 27 VAL cc_start: 0.8536 (m) cc_final: 0.8131 (t) REVERT: Z 38 GLU cc_start: 0.6754 (tp30) cc_final: 0.6508 (tp30) outliers start: 398 outliers final: 350 residues processed: 1774 average time/residue: 1.3552 time to fit residues: 4126.3875 Evaluate side-chains 1927 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1550 time to evaluate : 6.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 62 ARG Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 169 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 128 HIS Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain i residue 133 ARG Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 5 LYS Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 58 ASP Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE 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 48 LEU Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 81 ARG Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 49 ARG Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain y residue 59 GLU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 13 VAL Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 160 LEU Chi-restraints excluded: chain G residue 173 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 187 GLU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 115 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 125 GLN Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 65 GLN Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 16 PHE Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 66 ILE Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 628 optimal weight: 20.0000 chunk 1011 optimal weight: 10.0000 chunk 617 optimal weight: 20.0000 chunk 479 optimal weight: 9.9990 chunk 703 optimal weight: 20.0000 chunk 1061 optimal weight: 50.0000 chunk 976 optimal weight: 10.0000 chunk 844 optimal weight: 20.0000 chunk 87 optimal weight: 50.0000 chunk 652 optimal weight: 10.0000 chunk 518 optimal weight: 6.9990 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 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN o 116 GLN p 2 ASN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 58 ASN ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 59 HIS ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.6154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.092 163896 Z= 0.430 Angle : 0.847 14.436 245110 Z= 0.425 Chirality : 0.044 0.443 31338 Planarity : 0.006 0.090 13203 Dihedral : 24.055 178.390 81867 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 35.16 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.71 % Favored : 87.13 % Rotamer: Outliers : 8.05 % Allowed : 29.42 % Favored : 62.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.93 (0.10), residues: 6004 helix: -1.03 (0.11), residues: 1848 sheet: -2.08 (0.15), residues: 1040 loop : -2.51 (0.10), residues: 3116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP c 125 HIS 0.017 0.002 HIS O 56 PHE 0.045 0.003 PHE K 80 TYR 0.045 0.003 TYR e 21 ARG 0.024 0.001 ARG u 85 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12008 Ramachandran restraints generated. 6004 Oldfield, 0 Emsley, 6004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1938 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 1537 time to evaluate : 6.728 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: b 47 ARG cc_start: 0.8446 (tpp80) cc_final: 0.7789 (tpp-160) REVERT: b 78 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7215 (mt-10) REVERT: b 172 THR cc_start: 0.9414 (OUTLIER) cc_final: 0.9065 (p) REVERT: b 224 MET cc_start: 0.8709 (mtt) cc_final: 0.7850 (mtt) REVERT: c 118 PHE cc_start: 0.9105 (t80) cc_final: 0.8822 (t80) REVERT: c 126 ASN cc_start: 0.8763 (m-40) cc_final: 0.7956 (t0) REVERT: c 134 HIS cc_start: 0.8551 (m170) cc_final: 0.8316 (m-70) REVERT: c 148 GLN cc_start: 0.8191 (mp10) cc_final: 0.7685 (mm-40) REVERT: c 149 ASN cc_start: 0.8230 (t0) cc_final: 0.7755 (t0) REVERT: d 30 GLN cc_start: 0.8848 (tp-100) cc_final: 0.8425 (tp-100) REVERT: d 47 LYS cc_start: 0.7062 (ptpt) cc_final: 0.6284 (ptpt) REVERT: d 195 GLN cc_start: 0.8314 (tm-30) cc_final: 0.7652 (tm-30) REVERT: d 199 MET cc_start: 0.7991 (tmm) cc_final: 0.7630 (tmm) REVERT: e 133 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8514 (pm20) REVERT: f 74 MET cc_start: 0.9012 (ptm) cc_final: 0.8459 (ppp) REVERT: f 94 ARG cc_start: 0.7417 (ttp80) cc_final: 0.7157 (ttp80) REVERT: f 110 HIS cc_start: 0.8361 (p-80) cc_final: 0.7833 (t70) REVERT: f 174 LYS cc_start: 0.6531 (pttm) cc_final: 0.5664 (tptt) REVERT: g 1 MET cc_start: 0.8368 (tpp) cc_final: 0.8081 (tpp) REVERT: g 7 ASP cc_start: 0.7709 (t70) cc_final: 0.7174 (t0) REVERT: g 42 LYS cc_start: 0.8005 (mttt) cc_final: 0.7707 (mmmm) REVERT: h 38 MET cc_start: 0.7849 (mpp) cc_final: 0.7444 (mpp) REVERT: h 86 MET cc_start: 0.8872 (OUTLIER) cc_final: 0.8360 (tpt) REVERT: i 34 ILE cc_start: 0.8111 (OUTLIER) cc_final: 0.7810 (tp) REVERT: j 41 LYS cc_start: 0.9126 (mttt) cc_final: 0.8516 (mttp) REVERT: j 70 THR cc_start: 0.8989 (p) cc_final: 0.8734 (t) REVERT: j 90 GLU cc_start: 0.8984 (pt0) cc_final: 0.8594 (pt0) REVERT: k 1 MET cc_start: 0.7609 (mmm) cc_final: 0.7089 (mmt) REVERT: k 54 LYS cc_start: 0.9060 (ttpp) cc_final: 0.8726 (tttm) REVERT: l 10 GLU cc_start: 0.8824 (tp30) cc_final: 0.8365 (pm20) REVERT: l 58 TYR cc_start: 0.8029 (p90) cc_final: 0.7490 (p90) REVERT: l 106 GLU cc_start: 0.8861 (tt0) cc_final: 0.8543 (tt0) REVERT: l 144 GLU cc_start: 0.8674 (mp0) cc_final: 0.7519 (mm-30) REVERT: m 1 MET cc_start: 0.7634 (mtp) cc_final: 0.7186 (ttm) REVERT: m 3 GLN cc_start: 0.7884 (tt0) cc_final: 0.7470 (tt0) REVERT: m 20 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7519 (tt) REVERT: m 45 GLN cc_start: 0.9372 (mp10) cc_final: 0.8988 (mp10) REVERT: m 90 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6775 (mm-30) REVERT: n 8 ARG cc_start: 0.7199 (mtt90) cc_final: 0.6610 (mtt90) REVERT: n 20 MET cc_start: 0.8486 (tmm) cc_final: 0.7504 (tmm) REVERT: n 58 ASP cc_start: 0.8054 (OUTLIER) cc_final: 0.7612 (m-30) REVERT: n 78 LYS cc_start: 0.8985 (tttt) cc_final: 0.8698 (tttt) REVERT: n 120 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7476 (pm20) REVERT: o 3 LYS cc_start: 0.9060 (ttmt) cc_final: 0.8747 (ttmt) REVERT: o 34 HIS cc_start: 0.7208 (m-70) cc_final: 0.6781 (m-70) REVERT: o 68 LYS cc_start: 0.9358 (mttt) cc_final: 0.9077 (mmmt) REVERT: o 87 ILE cc_start: 0.8869 (mm) cc_final: 0.8456 (tp) REVERT: o 97 PHE cc_start: 0.8983 (m-80) cc_final: 0.8328 (m-80) REVERT: o 108 ASP cc_start: 0.9038 (p0) cc_final: 0.8808 (p0) REVERT: p 42 PHE cc_start: 0.8278 (OUTLIER) cc_final: 0.8009 (t80) REVERT: p 47 ILE cc_start: 0.9374 (OUTLIER) cc_final: 0.9060 (mp) REVERT: p 86 LYS cc_start: 0.9210 (mmtt) cc_final: 0.8940 (mmtt) REVERT: q 4 LYS cc_start: 0.8571 (ptpt) cc_final: 0.8103 (ptmm) REVERT: q 36 GLN cc_start: 0.9248 (mp10) cc_final: 0.8764 (mp10) REVERT: q 60 TRP cc_start: 0.8623 (m-10) cc_final: 0.8257 (m-10) REVERT: q 80 ASN cc_start: 0.9258 (t0) cc_final: 0.8835 (t0) REVERT: q 96 ASP cc_start: 0.8732 (t70) cc_final: 0.7826 (t70) REVERT: q 101 ASP cc_start: 0.8659 (t70) cc_final: 0.8240 (t0) REVERT: r 13 ARG cc_start: 0.8785 (tmm-80) cc_final: 0.8240 (tmm-80) REVERT: r 22 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7471 (pp) REVERT: r 24 LYS cc_start: 0.8242 (ttpt) cc_final: 0.7750 (ttpp) REVERT: r 40 MET cc_start: 0.8242 (OUTLIER) cc_final: 0.7826 (mmp) REVERT: r 60 LYS cc_start: 0.9018 (mmmm) cc_final: 0.8807 (mmmm) REVERT: r 68 ARG cc_start: 0.5752 (mtp-110) cc_final: 0.5518 (mtp-110) REVERT: r 71 LYS cc_start: 0.8365 (tttt) cc_final: 0.8013 (tptm) REVERT: s 65 ASP cc_start: 0.8350 (t0) cc_final: 0.8090 (t0) REVERT: t 4 GLU cc_start: 0.8551 (tt0) cc_final: 0.7702 (pp20) REVERT: t 6 ARG cc_start: 0.9089 (tpt-90) cc_final: 0.8156 (ttp80) REVERT: t 25 GLU cc_start: 0.8493 (mp0) cc_final: 0.8104 (pm20) REVERT: t 27 SER cc_start: 0.9190 (OUTLIER) cc_final: 0.8881 (p) REVERT: t 84 TYR cc_start: 0.7733 (m-80) cc_final: 0.6928 (m-10) REVERT: u 39 ASN cc_start: 0.7698 (t0) cc_final: 0.7252 (t0) REVERT: u 45 GLN cc_start: 0.7046 (OUTLIER) cc_final: 0.6425 (pp30) REVERT: u 99 SER cc_start: 0.8228 (p) cc_final: 0.7863 (t) REVERT: v 7 GLU cc_start: 0.8092 (pm20) cc_final: 0.7765 (pm20) REVERT: v 20 LEU cc_start: 0.9180 (tp) cc_final: 0.8698 (tp) REVERT: v 76 ASP cc_start: 0.8977 (t0) cc_final: 0.8749 (t0) REVERT: w 15 LYS cc_start: 0.8294 (mmtm) cc_final: 0.8005 (mptt) REVERT: w 20 LYS cc_start: 0.8789 (OUTLIER) cc_final: 0.7977 (mmtm) REVERT: w 33 ILE cc_start: 0.8906 (mp) cc_final: 0.8559 (tp) REVERT: w 36 GLN cc_start: 0.9108 (pm20) cc_final: 0.8875 (pm20) REVERT: w 62 LYS cc_start: 0.7727 (mttt) cc_final: 0.7448 (mttm) REVERT: x 5 GLN cc_start: 0.8570 (mm-40) cc_final: 0.7875 (mt0) REVERT: x 36 ARG cc_start: 0.8963 (ptm-80) cc_final: 0.8569 (ptm-80) REVERT: x 42 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.6096 (mp0) REVERT: y 13 GLU cc_start: 0.8945 (pp20) cc_final: 0.8653 (pp20) REVERT: y 22 LEU cc_start: 0.5531 (OUTLIER) cc_final: 0.5168 (mt) REVERT: y 31 GLN cc_start: 0.8388 (tp40) cc_final: 0.7960 (tp40) REVERT: y 52 ARG cc_start: 0.8541 (ttp80) cc_final: 0.8106 (tpp80) REVERT: z 4 ILE cc_start: 0.9056 (mm) cc_final: 0.8752 (mm) REVERT: z 31 ILE cc_start: 0.9122 (OUTLIER) cc_final: 0.8878 (tt) REVERT: z 38 GLU cc_start: 0.8704 (pt0) cc_final: 0.7951 (pp20) REVERT: B 14 MET cc_start: 0.7755 (mmm) cc_final: 0.7254 (mmt) REVERT: C 6 GLU cc_start: 0.7686 (OUTLIER) cc_final: 0.7275 (pm20) REVERT: C 34 GLU cc_start: 0.7466 (pp20) cc_final: 0.6840 (pp20) REVERT: E 38 LYS cc_start: 0.9314 (tttt) cc_final: 0.8693 (tptt) REVERT: E 48 MET cc_start: 0.8900 (mmp) cc_final: 0.8512 (mmp) REVERT: F 35 GLN cc_start: 0.8747 (OUTLIER) cc_final: 0.8154 (pm20) REVERT: G 22 TRP cc_start: 0.8073 (OUTLIER) cc_final: 0.7836 (p-90) REVERT: G 51 GLU cc_start: 0.9073 (pp20) cc_final: 0.8678 (pp20) REVERT: G 90 PHE cc_start: 0.7471 (p90) cc_final: 0.6677 (p90) REVERT: G 107 ARG cc_start: 0.8883 (ptt90) cc_final: 0.8417 (ptt90) REVERT: G 125 PHE cc_start: 0.7957 (m-80) cc_final: 0.7671 (m-80) REVERT: G 135 MET cc_start: 0.6758 (ttt) cc_final: 0.5712 (mtt) REVERT: G 164 ASP cc_start: 0.8367 (t0) cc_final: 0.7304 (p0) REVERT: G 168 GLU cc_start: 0.8454 (mm-30) cc_final: 0.7917 (mt-10) REVERT: G 183 PHE cc_start: 0.8082 (m-80) cc_final: 0.7578 (m-80) REVERT: G 197 PHE cc_start: 0.8503 (m-80) cc_final: 0.7688 (m-80) REVERT: H 26 LYS cc_start: 0.7637 (tttt) cc_final: 0.6959 (tptt) REVERT: H 39 ARG cc_start: 0.8450 (ttm-80) cc_final: 0.7943 (ttm-80) REVERT: H 68 HIS cc_start: 0.8255 (m90) cc_final: 0.7742 (m90) REVERT: H 109 GLU cc_start: 0.8214 (tp30) cc_final: 0.7716 (tp30) REVERT: H 133 MET cc_start: 0.7332 (ptt) cc_final: 0.6968 (ptt) REVERT: H 160 GLU cc_start: 0.5868 (tm-30) cc_final: 0.5434 (tm-30) REVERT: H 182 ASP cc_start: 0.7663 (m-30) cc_final: 0.7128 (m-30) REVERT: I 18 LEU cc_start: 0.8405 (mm) cc_final: 0.7650 (mm) REVERT: I 47 LEU cc_start: 0.8820 (tp) cc_final: 0.8573 (tp) REVERT: I 58 GLN cc_start: 0.8170 (mm-40) cc_final: 0.7571 (tm-30) REVERT: I 73 ASN cc_start: 0.9558 (m-40) cc_final: 0.9171 (m110) REVERT: I 77 GLU cc_start: 0.9117 (tm-30) cc_final: 0.8817 (tm-30) REVERT: I 104 MET cc_start: 0.8126 (mmt) cc_final: 0.7533 (tmm) REVERT: I 114 ARG cc_start: 0.7796 (mmm-85) cc_final: 0.7394 (mmm-85) REVERT: J 22 LYS cc_start: 0.8164 (tttm) cc_final: 0.7851 (tptm) REVERT: J 61 LYS cc_start: 0.8325 (tttp) cc_final: 0.7838 (ttpp) REVERT: J 64 GLU cc_start: 0.8747 (mp0) cc_final: 0.8429 (mp0) REVERT: J 68 ARG cc_start: 0.8374 (mtt90) cc_final: 0.7629 (mtp-110) REVERT: J 81 GLN cc_start: 0.8795 (mm-40) cc_final: 0.8175 (mp10) REVERT: J 85 LYS cc_start: 0.8193 (pttt) cc_final: 0.7705 (pttm) REVERT: J 96 GLN cc_start: 0.7443 (tm-30) cc_final: 0.6656 (tm-30) REVERT: J 150 GLU cc_start: 0.9423 (mp0) cc_final: 0.9176 (mp0) REVERT: K 1 MET cc_start: 0.7961 (tpt) cc_final: 0.7248 (tpp) REVERT: K 5 GLU cc_start: 0.8737 (tt0) cc_final: 0.7846 (tt0) REVERT: K 78 PHE cc_start: 0.9077 (OUTLIER) cc_final: 0.8865 (m-80) REVERT: L 12 LEU cc_start: 0.8384 (pp) cc_final: 0.7912 (pp) REVERT: L 16 LYS cc_start: 0.8918 (mtmt) cc_final: 0.8554 (mtpt) REVERT: L 20 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8215 (mm-30) REVERT: L 100 MET cc_start: 0.8830 (ttm) cc_final: 0.8418 (ttm) REVERT: L 115 MET cc_start: 0.7799 (OUTLIER) cc_final: 0.7364 (mpp) REVERT: L 117 LEU cc_start: 0.9617 (mt) cc_final: 0.9344 (pp) REVERT: L 147 ASN cc_start: 0.8403 (t0) cc_final: 0.7754 (t0) REVERT: M 2 MET cc_start: 0.5956 (ttt) cc_final: 0.5399 (ttp) REVERT: M 21 LYS cc_start: 0.9236 (mtpp) cc_final: 0.8901 (mttt) REVERT: M 26 MET cc_start: 0.8600 (ptp) cc_final: 0.8231 (mpp) REVERT: M 57 GLU cc_start: 0.9216 (mm-30) cc_final: 0.8192 (mp0) REVERT: M 66 GLN cc_start: 0.8496 (mm110) cc_final: 0.8244 (mm110) REVERT: M 75 GLN cc_start: 0.8738 (tm-30) cc_final: 0.8429 (tm-30) REVERT: M 85 TYR cc_start: 0.8183 (m-80) cc_final: 0.7708 (m-80) REVERT: M 90 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8184 (mm-30) REVERT: M 110 MET cc_start: 0.8096 (ptp) cc_final: 0.7292 (ptp) REVERT: N 12 LYS cc_start: 0.8305 (ttpt) cc_final: 0.7620 (ptmt) REVERT: N 45 MET cc_start: 0.8685 (ppp) cc_final: 0.8225 (ppp) REVERT: N 112 ARG cc_start: 0.8143 (tmm-80) cc_final: 0.7915 (tmm-80) REVERT: O 42 LEU cc_start: 0.7213 (tp) cc_final: 0.6972 (mp) REVERT: P 41 LEU cc_start: 0.8950 (mp) cc_final: 0.8511 (tp) REVERT: P 64 VAL cc_start: 0.9370 (m) cc_final: 0.8933 (p) REVERT: P 67 GLU cc_start: 0.9038 (pp20) cc_final: 0.8808 (pp20) REVERT: P 80 ASN cc_start: 0.8513 (m-40) cc_final: 0.7851 (p0) REVERT: Q 28 GLN cc_start: 0.8268 (mp10) cc_final: 0.7633 (mp10) REVERT: Q 42 LYS cc_start: 0.8086 (ptmt) cc_final: 0.7692 (ptpp) REVERT: Q 69 GLU cc_start: 0.7469 (pm20) cc_final: 0.6682 (mp0) REVERT: R 106 ARG cc_start: 0.8254 (mmm-85) cc_final: 0.7279 (mmm-85) REVERT: S 47 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.9023 (mm) REVERT: T 72 LYS cc_start: 0.8832 (tmtt) cc_final: 0.8475 (tmtt) REVERT: U 39 PHE cc_start: 0.8436 (t80) cc_final: 0.8028 (t80) REVERT: U 51 ARG cc_start: 0.7776 (tpt90) cc_final: 0.7532 (tpt90) REVERT: U 60 TRP cc_start: 0.8885 (m100) cc_final: 0.8267 (m100) REVERT: V 20 ILE cc_start: 0.8340 (mm) cc_final: 0.7774 (mm) REVERT: W 31 TYR cc_start: 0.7893 (m-80) cc_final: 0.7665 (m-80) REVERT: W 56 ARG cc_start: 0.8122 (mtm-85) cc_final: 0.7562 (tpp80) REVERT: X 17 LYS cc_start: 0.9345 (ttmt) cc_final: 0.8965 (ptpp) REVERT: X 20 LYS cc_start: 0.9618 (ptmt) cc_final: 0.9301 (tptp) REVERT: Y 9 ARG cc_start: 0.7856 (mmm-85) cc_final: 0.7502 (mtp85) REVERT: Y 26 MET cc_start: 0.8732 (ttt) cc_final: 0.7529 (mmm) REVERT: Y 74 HIS cc_start: 0.8383 (OUTLIER) cc_final: 0.7872 (t-90) REVERT: Z 38 GLU cc_start: 0.6591 (tp30) cc_final: 0.6385 (tp30) outliers start: 401 outliers final: 347 residues processed: 1746 average time/residue: 1.3352 time to fit residues: 4010.5265 Evaluate side-chains 1882 residues out of total 4983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1513 time to evaluate : 6.701 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 62 ARG Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 202 ILE Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 84 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain e residue 169 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 78 VAL Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 128 HIS Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 133 ARG Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 75 GLU Chi-restraints excluded: chain m residue 124 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 58 ASP Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 18 LEU 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 48 LEU Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 81 ARG Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 42 PHE Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 85 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 49 ARG Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 61 ASN Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 43 ILE Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 53 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 45 GLN Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain v residue 10 LYS Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 42 GLU Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 67 LEU Chi-restraints excluded: chain x residue 77 TYR Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 22 LEU Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain y residue 59 GLU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 13 VAL Chi-restraints excluded: chain G residue 22 TRP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 187 GLU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 34 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 85 THR Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 195 ASN Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 87 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 121 ASN Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 146 MET Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 115 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL 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 107 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 5 GLN Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 72 ASN Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 116 TYR Chi-restraints excluded: chain Q residue 118 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 20 PHE Chi-restraints excluded: chain S residue 32 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 65 GLN Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 10 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 13 HIS Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain Y residue 66 ILE Chi-restraints excluded: chain Y residue 73 ARG Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 52 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1065 random chunks: chunk 671 optimal weight: 10.0000 chunk 900 optimal weight: 10.0000 chunk 258 optimal weight: 4.9990 chunk 779 optimal weight: 10.0000 chunk 124 optimal weight: 20.0000 chunk 234 optimal weight: 4.9990 chunk 846 optimal weight: 10.0000 chunk 354 optimal weight: 20.0000 chunk 868 optimal weight: 10.0000 chunk 107 optimal weight: 7.9990 chunk 155 optimal weight: 6.9990 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 107 ASN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 66 HIS ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 61 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 18 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 63 ASN ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 56 HIS ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.112294 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.088380 restraints weight = 486202.097| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.090702 restraints weight = 157880.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.092072 restraints weight = 80619.063| |-----------------------------------------------------------------------------| r_work (final): 0.3463 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3463 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3463 r_free = 0.3463 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3463 r_free = 0.3463 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3463 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.6167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.105 163896 Z= 0.333 Angle : 0.756 14.562 245110 Z= 0.382 Chirality : 0.041 0.379 31338 Planarity : 0.006 0.089 13203 Dihedral : 23.994 179.387 81867 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 30.14 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.28 % Favored : 88.57 % Rotamer: Outliers : 7.81 % Allowed : 30.04 % Favored : 62.15 % 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: -2.80 (0.10), residues: 6004 helix: -0.93 (0.11), residues: 1834 sheet: -2.03 (0.16), residues: 1027 loop : -2.40 (0.11), residues: 3143 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP c 125 HIS 0.016 0.002 HIS v 44 PHE 0.054 0.002 PHE K 80 TYR 0.030 0.002 TYR d 35 ARG 0.021 0.001 ARG u 85 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54132.15 seconds wall clock time: 940 minutes 11.42 seconds (56411.42 seconds total)