Starting phenix.real_space_refine on Fri Mar 1 19:47:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd2_21621/03_2024/6wd2_21621_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.114 sd= 0.888 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 4806 5.49 5 S 167 5.16 5 C 77411 2.51 5 N 28486 2.21 5 O 42412 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b ASP 83": "OD1" <-> "OD2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b ASP 186": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c GLU 17": "OE1" <-> "OE2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ASP 39": "OD1" <-> "OD2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c GLU 81": "OE1" <-> "OE2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ASP 168": "OD1" <-> "OD2" Residue "d ARG 170": "NH1" <-> "NH2" 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 PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ASP 146": "OD1" <-> "OD2" Residue "e ASP 173": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g ASP 17": "OD1" <-> "OD2" Residue "g GLU 55": "OE1" <-> "OE2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g GLU 109": "OE1" <-> "OE2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g GLU 137": "OE1" <-> "OE2" Residue "g PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 98": "OE1" <-> "OE2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i GLU 107": "OE1" <-> "OE2" Residue "i GLU 122": "OE1" <-> "OE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 49": "OD1" <-> "OD2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j GLU 91": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k ASP 56": "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 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m GLU 104": "OE1" <-> "OE2" Residue "m ASP 106": "OD1" <-> "OD2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p GLU 8": "OE1" <-> "OE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 70": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 97": "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 PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 101": "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 ASP 65": "OD1" <-> "OD2" Residue "s ASP 68": "OD1" <-> "OD2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 78": "OE1" <-> "OE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 7": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 76": "OD1" <-> "OD2" Residue "v TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 13": "OE1" <-> "OE2" Residue "y GLU 24": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 36": "OE1" <-> "OE2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ASP 19": "OD1" <-> "OD2" Residue "B ASP 30": "OD1" <-> "OD2" 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 TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ASP 158": "OD1" <-> "OD2" Residue "G ASP 166": "OD1" <-> "OD2" Residue "G ASP 191": "OD1" <-> "OD2" Residue "G ASP 204": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "H TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 34": "OE1" <-> "OE2" Residue "I GLU 162": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J GLU 144": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L ASP 125": "OD1" <-> "OD2" Residue "L GLU 128": "OE1" <-> "OE2" Residue "L GLU 138": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M GLU 57": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "N GLU 35": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O ASP 60": "OD1" <-> "OD2" Residue "O GLU 66": "OE1" <-> "OE2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "O ASP 97": "OD1" <-> "OD2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "R GLU 71": "OE1" <-> "OE2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S ASP 32": "OD1" <-> "OD2" Residue "S GLU 91": "OE1" <-> "OE2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 48": "OE1" <-> "OE2" Residue "V ASP 14": "OD1" <-> "OD2" Residue "V GLU 48": "OE1" <-> "OE2" Residue "V GLU 59": "OE1" <-> "OE2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "X ASP 26": "OD1" <-> "OD2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Y ASP 58": "OD1" <-> "OD2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 23": "OE1" <-> "OE2" 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 GLU 25": "OE1" <-> "OE2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 190": "OE1" <-> "OE2" Residue "8 ARG 45": "NH1" <-> "NH2" Residue "8 ASP 110": "OD1" <-> "OD2" Residue "8 ASP 166": "OD1" <-> "OD2" Residue "8 GLU 186": "OE1" <-> "OE2" Residue "8 GLU 216": "OE1" <-> "OE2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 ASP 267": "OD1" <-> "OD2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 GLU 286": "OE1" <-> "OE2" Residue "8 PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 370": "OD1" <-> "OD2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153282 Number of models: 1 Model: "" Number of chains: 62 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 91, 'rna2p_pyr': 49, 'rna3p_pur': 783, 'rna3p_pyr': 616} Link IDs: {'rna2p': 140, 'rna3p': 1398} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 210, 'rna2p_pyr': 95, 'rna3p_pur': 1464, 'rna3p_pyr': 1134} Link IDs: {'rna2p': 305, 'rna3p': 2597} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 3, 'rna3p_pur': 34, 'rna3p_pyr': 35} Link IDs: {'rna2p': 8, 'rna3p': 68} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 3028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 392, 3028 Classifications: {'peptide': 392} Link IDs: {'PTRANS': 20, 'TRANS': 371} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GTP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 56.31, per 1000 atoms: 0.37 Number of scatterers: 153282 At special positions: 0 Unit cell: (278.597, 267.933, 237.274, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 167 16.00 P 4806 15.00 O 42412 8.00 N 28486 7.00 C 77411 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: 59.51 Conformation dependent library (CDL) restraints added in 7.1 seconds 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11778 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: 190 helices and 78 sheets defined 38.1% alpha, 18.8% beta 1348 base pairs and 2815 stacking pairs defined. Time for finding SS restraints: 75.00 Creating SS restraints... Processing helix chain 'b' and resid 9 through 14 removed outlier: 3.519A pdb=" N ARG b 13 " --> pdb=" O SER b 9 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 9 through 14' Processing helix chain 'b' and resid 29 through 34 removed outlier: 3.577A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N GLU b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 29 through 34' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.855A 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 198 through 203 removed outlier: 5.796A pdb=" N VAL b 203 " --> pdb=" O HIS b 199 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.473A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY b 214 " --> pdb=" O ALA b 210 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.967A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.317A 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: 6.223A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'c' and resid 56 through 61 removed outlier: 6.122A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 removed outlier: 4.248A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 3.988A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.650A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 4.141A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.973A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 165 removed outlier: 4.204A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N LEU d 164 " --> pdb=" O ALA d 160 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N HIS d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 182 Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.666A pdb=" N MET d 199 " --> pdb=" O GLN d 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.673A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP e 9 " --> pdb=" O ASP e 5 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 3.570A pdb=" N ASP e 45 " --> pdb=" O GLU e 41 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 41 through 46' Processing helix chain 'e' and resid 47 through 61 removed outlier: 4.571A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 3.674A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR e 104 " --> pdb=" O GLU e 100 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.004A 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: 3.780A pdb=" N ALA e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 23 through 28 removed outlier: 4.205A pdb=" N VAL e 27 " --> pdb=" O VAL e 24 " (cutoff:3.500A) Proline residue: e 28 - end of helix Processing helix chain 'e' and resid 133 through 138 removed outlier: 3.971A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.361A 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 Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.548A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.721A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.538A pdb=" N GLU g 48 " --> pdb=" O ILE g 44 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 72 removed outlier: 5.024A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.293A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 116 removed outlier: 3.976A pdb=" N VAL g 115 " --> pdb=" O ALA g 111 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N ARG g 116 " --> pdb=" O LYS g 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 111 through 116' Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.573A pdb=" N GLN h 9 " --> pdb=" O LEU h 5 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.677A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA h 44 " --> pdb=" O GLU h 40 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.527A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.353A pdb=" N CYS h 71 " --> pdb=" O THR h 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 106 removed outlier: 3.812A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 77 removed outlier: 3.768A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 72 through 77' Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.432A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.687A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 46 removed outlier: 3.529A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.565A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.550A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.175A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU j 109 " --> pdb=" O VAL j 105 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.584A pdb=" N ARG j 120 " --> pdb=" O ARG j 116 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.369A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE k 116 " --> pdb=" O PHE k 112 " (cutoff:3.500A) removed outlier: 3.782A 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 56 through 62 Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 3.872A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 6.109A 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: 4.040A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 83' Processing helix chain 'l' and resid 93 through 99 removed outlier: 6.066A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.733A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.597A pdb=" N ILE m 46 " --> pdb=" O THR m 42 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.786A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU m 124 " --> pdb=" O ALA m 120 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.663A pdb=" N GLY n 26 " --> pdb=" O ARG n 22 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 57 removed outlier: 5.397A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.897A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.588A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 88 removed outlier: 3.764A pdb=" N LYS n 78 " --> pdb=" O GLU n 74 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N LEU n 83 " --> pdb=" O LEU n 79 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N GLY n 84 " --> pdb=" O PHE n 80 " (cutoff:3.500A) Proline residue: n 85 - end of helix Processing helix chain 'o' and resid 2 through 19 removed outlier: 4.637A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU o 18 " --> pdb=" O ALA o 14 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 5.059A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.577A pdb=" N VAL o 74 " --> pdb=" O ALA o 70 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS o 76 " --> pdb=" O ALA o 72 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU o 80 " --> pdb=" O LYS o 76 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU o 84 " --> pdb=" O GLU o 80 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS o 85 " --> pdb=" O ARG o 81 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.681A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA o 110 " --> pdb=" O LEU o 106 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.737A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 4.144A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 6.071A 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 'p' and resid 104 through 109 removed outlier: 5.527A pdb=" N ILE p 109 " --> pdb=" O LYS p 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 6 through 21 removed outlier: 3.623A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 3.737A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 72 removed outlier: 4.087A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG q 52 " --> pdb=" O ASP q 48 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN q 58 " --> pdb=" O ARG q 54 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.537A pdb=" N ASN q 80 " --> pdb=" O SER q 76 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY q 81 " --> pdb=" O LYS q 77 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 removed outlier: 4.247A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.611A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.779A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE s 35 " --> pdb=" O GLN s 31 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU s 36 " --> pdb=" O ALA s 32 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.516A pdb=" N LYS s 49 " --> pdb=" O VAL s 45 " (cutoff:3.500A) Processing helix chain 't' and resid 1 through 11 removed outlier: 3.862A pdb=" N GLU t 5 " --> pdb=" O MET t 1 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 removed outlier: 3.781A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 50 removed outlier: 3.518A pdb=" N ALA t 46 " --> pdb=" O GLU t 42 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.783A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.406A 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: 4.076A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 4.493A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 removed outlier: 3.509A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.780A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL x 57 " --> pdb=" O LYS x 53 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE x 58 " --> pdb=" O GLY x 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 removed outlier: 3.612A pdb=" N LEU x 70 " --> pdb=" O VAL x 66 " (cutoff:3.500A) Processing helix chain 'y' and resid 1 through 7 removed outlier: 3.775A pdb=" N GLU y 5 " --> pdb=" O MET y 1 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 1 through 7' Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.511A pdb=" N LEU y 18 " --> pdb=" O LEU y 14 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN y 20 " --> pdb=" O THR y 16 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLN y 31 " --> pdb=" O ASN y 27 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA y 33 " --> pdb=" O ARG y 29 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLY y 35 " --> pdb=" O GLN y 31 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 63 removed outlier: 5.723A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ALA y 63 " --> pdb=" O GLU y 59 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.531A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.608A pdb=" N ARG B 12 " --> pdb=" O THR B 8 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 25 removed outlier: 5.034A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N LYS D 25 " --> pdb=" O ARG D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 38 removed outlier: 3.529A pdb=" N LEU D 31 " --> pdb=" O GLY D 27 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA D 36 " --> pdb=" O ALA D 32 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.584A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE E 13 " --> pdb=" O ALA E 9 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.790A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.688A 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: 4.936A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE E 58 " --> pdb=" O LEU E 54 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA E 59 " --> pdb=" O GLY E 55 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 removed outlier: 3.711A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) Processing helix chain 'G' and resid 42 through 63 Proline residue: G 47 - end of helix removed outlier: 3.583A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 4.558A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA G 82 " --> pdb=" O ALA G 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 3.824A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP G 115 " --> pdb=" O LYS G 111 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.705A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.963A 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 151 removed outlier: 3.747A pdb=" N LEU G 140 " --> pdb=" O ARG G 136 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY G 148 " --> pdb=" O GLU G 144 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLY G 149 " --> pdb=" O ASN G 145 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ILE G 150 " --> pdb=" O SER G 146 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.512A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.741A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 removed outlier: 3.661A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) Processing helix chain 'H' and resid 24 through 47 removed outlier: 5.122A pdb=" N ALA H 29 " --> pdb=" O THR H 25 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ASP H 30 " --> pdb=" O LYS H 26 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU H 45 " --> pdb=" O TYR H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.727A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.538A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.677A pdb=" N SER H 118 " --> pdb=" O LEU H 114 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE H 119 " --> pdb=" O VAL H 115 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.561A pdb=" N MET H 133 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N MET H 141 " --> pdb=" O VAL H 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 3.934A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG I 12 " --> pdb=" O LEU I 8 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.509A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 5.531A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 4.038A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.645A pdb=" N GLN I 115 " --> pdb=" O ALA I 111 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 6.490A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 205 removed outlier: 3.554A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 4.254A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.512A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 156 removed outlier: 3.659A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N SER J 148 " --> pdb=" O GLU J 144 " (cutoff:3.500A) Proline residue: J 149 - end of helix removed outlier: 3.510A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.899A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 18 removed outlier: 3.897A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.696A pdb=" N GLU K 33 " --> pdb=" O ILE K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.512A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N THR K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ASN K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.508A pdb=" N PHE L 25 " --> pdb=" O LEU L 21 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL L 26 " --> pdb=" O LEU L 22 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.721A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.738A pdb=" N VAL L 63 " --> pdb=" O GLU L 59 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 92 through 111 removed outlier: 3.547A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 4.189A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.935A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ASN L 147 " --> pdb=" O MET L 143 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.500A pdb=" N VAL M 33 " --> pdb=" O SER M 29 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA M 34 " --> pdb=" O LYS M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.654A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 46 through 53 Proline residue: N 50 - end of helix removed outlier: 4.085A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 46 through 53' Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.566A pdb=" N ALA N 75 " --> pdb=" O ILE N 71 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.152A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 33 removed outlier: 3.993A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.382A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU O 87 " --> pdb=" O THR O 83 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.595A pdb=" N SER P 49 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 4.090A 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 58 through 73 removed outlier: 4.300A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.022A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.705A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 4.974A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 22 removed outlier: 4.371A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N TYR R 22 " --> pdb=" O LEU R 18 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.620A pdb=" N SER R 29 " --> pdb=" O GLY R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.284A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.695A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP R 57 " --> pdb=" O ASP R 53 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.526A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SER R 73 " --> pdb=" O ARG R 69 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ARG R 78 " --> pdb=" O MET R 74 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP R 81 " --> pdb=" O LYS R 77 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU R 82 " --> pdb=" O ARG R 78 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.665A pdb=" N ARG R 92 " --> pdb=" O LEU R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 removed outlier: 4.110A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.721A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 removed outlier: 3.891A pdb=" N ALA S 28 " --> pdb=" O ALA S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.781A pdb=" N LEU S 47 " --> pdb=" O ALA S 43 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 4.314A 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 55 through 60 removed outlier: 5.475A pdb=" N ARG S 60 " --> pdb=" O PRO S 56 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.782A pdb=" N THR T 7 " --> pdb=" O SER T 3 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.194A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.749A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N TYR T 68 " --> pdb=" O LYS T 64 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 84 removed outlier: 3.550A pdb=" N ILE T 81 " --> pdb=" O TYR T 77 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.556A pdb=" N TRP U 60 " --> pdb=" O ARG U 56 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.618A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.042A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.769A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.541A pdb=" N ALA W 57 " --> pdb=" O GLN W 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.509A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.568A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 41 removed outlier: 4.735A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.798A 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: 3.505A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.007A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS Y 84 " --> pdb=" O ALA Y 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 3.819A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 33 removed outlier: 5.633A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG Z 32 " --> pdb=" O LEU Z 28 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 61 Proline residue: Z 40 - end of helix removed outlier: 3.679A pdb=" N LYS Z 58 " --> pdb=" O ARG Z 54 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.848A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 35 removed outlier: 3.536A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.560A pdb=" N ALA a 191 " --> pdb=" O GLU a 187 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU a 192 " --> pdb=" O ASN a 188 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS a 197 " --> pdb=" O LEU a 193 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 40 removed outlier: 3.761A pdb=" N LYS 8 38 " --> pdb=" O THR 8 34 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N THR 8 39 " --> pdb=" O VAL 8 35 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 52 removed outlier: 3.517A pdb=" N ILE 8 50 " --> pdb=" O ALA 8 46 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASN 8 52 " --> pdb=" O ASP 8 48 " (cutoff:3.500A) Processing helix chain '8' and resid 53 through 60 Processing helix chain '8' and resid 88 through 100 removed outlier: 3.662A pdb=" N THR 8 94 " --> pdb=" O LYS 8 90 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLN 8 98 " --> pdb=" O THR 8 94 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N MET 8 99 " --> pdb=" O GLY 8 95 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N ASP 8 100 " --> pdb=" O ALA 8 96 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 Processing helix chain '8' and resid 137 through 142 removed outlier: 3.970A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ASP 8 142 " --> pdb=" O CYS 8 138 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 137 through 142' Processing helix chain '8' and resid 143 through 162 removed outlier: 3.538A pdb=" N LEU 8 158 " --> pdb=" O VAL 8 154 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR 8 161 " --> pdb=" O LEU 8 157 " (cutoff:3.500A) Processing helix chain '8' and resid 174 through 181 Processing helix chain '8' and resid 182 through 200 removed outlier: 3.642A pdb=" N SER 8 198 " --> pdb=" O GLY 8 194 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ILE 8 200 " --> pdb=" O LEU 8 196 " (cutoff:3.500A) Processing helix chain '8' and resid 283 through 288 removed outlier: 3.560A pdb=" N ILE 8 287 " --> pdb=" O LYS 8 283 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLU 8 288 " --> pdb=" O ARG 8 284 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 283 through 288' Processing sheet with id= 1, first strand: chain 'b' and resid 1 through 5 removed outlier: 5.534A pdb=" N VAL b 15 " --> pdb=" O CYS b 5 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 72 through 78 removed outlier: 4.936A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.565A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE b 90 " --> pdb=" O GLU b 81 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N ASN b 89 " --> pdb=" O ALA b 105 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 161 through 164 removed outlier: 6.721A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 3 through 9 removed outlier: 4.090A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 11 through 16 removed outlier: 3.778A pdb=" N ILE c 22 " --> pdb=" O ILE c 14 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL c 189 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE c 27 " --> pdb=" O LEU c 187 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG c 179 " --> pdb=" O LEU c 188 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 36 through 39 removed outlier: 6.697A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG c 33 " --> pdb=" O THR c 51 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 47 through 51 Processing sheet with id= 9, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.444A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.663A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE d 119 " --> pdb=" O VAL d 186 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET d 188 " --> pdb=" O ILE d 119 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL d 187 " --> pdb=" O LEU d 147 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 64 through 67 removed outlier: 3.563A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS e 86 " --> pdb=" O MET e 37 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU e 151 " --> pdb=" O VAL e 131 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 15 through 18 removed outlier: 3.625A pdb=" N THR f 24 " --> pdb=" O LYS f 17 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 40 through 44 removed outlier: 3.603A pdb=" N LYS f 43 " --> pdb=" O THR f 50 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR f 50 " --> pdb=" O LYS f 43 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 81 through 87 removed outlier: 3.616A pdb=" N PHE f 82 " --> pdb=" O GLY f 134 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.517A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU f 104 " --> pdb=" O VAL f 112 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 76 through 82 removed outlier: 7.068A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'h' and resid 23 through 28 removed outlier: 4.398A pdb=" N LEU h 23 " --> pdb=" O GLU h 87 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL h 27 " --> pdb=" O ALA h 83 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'i' and resid 6 through 9 removed outlier: 4.422A pdb=" N ALA i 6 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N VAL i 60 " --> pdb=" O ALA i 6 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'j' and resid 52 through 57 removed outlier: 4.712A pdb=" N ASP j 19 " --> pdb=" O LEU j 140 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 74 through 78 removed outlier: 7.950A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 17 through 21 removed outlier: 7.021A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL k 10 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N GLY k 81 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N LYS k 66 " --> pdb=" O GLY k 81 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'k' and resid 68 through 71 removed outlier: 4.152A pdb=" N VAL k 69 " --> pdb=" O ILE k 77 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER k 75 " --> pdb=" O ARG k 71 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'm' and resid 37 through 40 removed outlier: 7.132A pdb=" N GLY m 37 " --> pdb=" O PRO m 98 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.608A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.511A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'n' and resid 33 through 37 removed outlier: 5.112A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'o' and resid 49 through 53 removed outlier: 3.534A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR o 53 " --> pdb=" O ILE o 35 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N ILE o 35 " --> pdb=" O THR o 53 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 37 through 44 Processing sheet with id= 29, first strand: chain 'p' and resid 48 through 51 removed outlier: 4.333A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 11 through 14 removed outlier: 3.691A pdb=" N MET r 40 " --> pdb=" O VAL r 4 " (cutoff:3.500A) removed outlier: 8.837A pdb=" N LEU r 39 " --> pdb=" O ILE r 49 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE r 49 " --> pdb=" O LEU r 39 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 19 through 23 removed outlier: 7.153A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL r 63 " --> pdb=" O GLU r 31 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLU r 31 " --> pdb=" O VAL r 63 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 57 through 60 removed outlier: 4.895A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLY r 100 " --> pdb=" O LYS r 60 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'r' and resid 65 through 72 removed outlier: 5.084A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 's' and resid 2 through 8 removed outlier: 4.342A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 't' and resid 29 through 33 removed outlier: 3.567A pdb=" N ARG t 73 " --> pdb=" O HIS t 70 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.519A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'u' and resid 81 through 86 removed outlier: 4.926A pdb=" N ARG u 81 " --> pdb=" O LYS u 96 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'v' and resid 75 through 78 removed outlier: 3.749A pdb=" N ASP v 76 " --> pdb=" O ASP v 90 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'v' and resid 71 through 74 removed outlier: 7.749A pdb=" N LYS v 71 " --> pdb=" O ALA v 94 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 30 through 33 removed outlier: 4.521A pdb=" N SER w 31 " --> pdb=" O ALA w 57 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'w' and resid 62 through 67 Processing sheet with id= 42, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.829A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 44, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.744A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'B' and resid 27 through 30 removed outlier: 6.637A pdb=" N SER B 28 " --> pdb=" O LYS B 36 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N LYS B 36 " --> pdb=" O SER B 28 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N ASP B 30 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'C' and resid 7 through 11 Processing sheet with id= 47, first strand: chain 'C' and resid 33 through 38 removed outlier: 7.181A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.003A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'F' and resid 1 through 4 removed outlier: 3.733A pdb=" N ARG F 4 " --> pdb=" O ARG F 36 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN F 35 " --> pdb=" O VAL F 25 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N ILE F 23 " --> pdb=" O GLN F 37 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'G' and resid 14 through 17 removed outlier: 5.400A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY G 32 " --> pdb=" O ILE G 39 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN G 41 " --> pdb=" O ILE G 30 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ILE G 30 " --> pdb=" O ASN G 41 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'G' and resid 66 through 70 removed outlier: 3.556A pdb=" N LEU G 160 " --> pdb=" O PRO G 181 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'H' and resid 53 through 58 Processing sheet with id= 53, first strand: chain 'H' and resid 166 through 169 removed outlier: 3.690A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.220A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 8.080A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'J' and resid 16 through 24 removed outlier: 4.076A pdb=" N ALA J 16 " --> pdb=" O LEU J 35 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N ILE J 29 " --> pdb=" O LYS J 22 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA J 34 " --> pdb=" O GLY J 50 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY J 46 " --> pdb=" O VAL J 38 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ARG J 44 " --> pdb=" O ASP J 40 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'J' and resid 82 through 87 removed outlier: 6.946A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'K' and resid 34 through 37 removed outlier: 3.556A pdb=" N GLU K 65 " --> pdb=" O LYS K 35 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ASN K 63 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR K 92 " --> pdb=" O HIS K 3 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'K' and resid 38 through 43 removed outlier: 4.868A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU K 61 " --> pdb=" O GLU K 40 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'L' and resid 71 through 78 removed outlier: 7.282A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL L 90 " --> pdb=" O THR L 71 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ARG L 77 " --> pdb=" O TYR L 84 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N TYR L 84 " --> pdb=" O ARG L 77 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'M' and resid 22 through 28 removed outlier: 6.354A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU M 51 " --> pdb=" O GLU M 57 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.570A pdb=" N ILE M 100 " --> pdb=" O VAL M 128 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.346A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'O' and resid 42 through 52 removed outlier: 5.306A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE O 67 " --> pdb=" O GLU O 47 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 29 through 34 removed outlier: 7.403A pdb=" N VAL P 83 " --> pdb=" O THR P 107 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'P' and resid 82 through 87 removed outlier: 5.261A pdb=" N GLY P 87 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 28 through 31 removed outlier: 4.951A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ARG Q 93 " --> pdb=" O GLY Q 84 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 36 through 40 removed outlier: 4.969A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'U' and resid 4 through 10 removed outlier: 4.180A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'V' and resid 6 through 10 removed outlier: 6.706A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'V' and resid 19 through 29 No H-bonds generated for sheet with id= 70 Processing sheet with id= 71, first strand: chain 'X' and resid 29 through 33 removed outlier: 4.402A pdb=" N LEU X 30 " --> pdb=" O THR X 47 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N HIS X 51 " --> pdb=" O THR X 32 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'a' and resid 59 through 65 removed outlier: 6.105A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'a' and resid 169 through 174 removed outlier: 6.685A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '8' and resid 65 through 71 removed outlier: 3.581A pdb=" N SER 8 66 " --> pdb=" O ASP 8 81 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY 8 101 " --> pdb=" O ASN 8 14 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL 8 133 " --> pdb=" O PRO 8 169 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain '8' and resid 211 through 215 removed outlier: 6.934A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU 8 241 " --> pdb=" O CYS 8 256 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '8' and resid 217 through 221 removed outlier: 3.737A pdb=" N ASP 8 217 " --> pdb=" O THR 8 229 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '8' and resid 329 through 333 removed outlier: 4.110A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain '8' and resid 304 through 307 removed outlier: 4.572A pdb=" N LYS 8 304 " --> pdb=" O LEU 8 393 " (cutoff:3.500A) 1809 hydrogen bonds defined for protein. 5349 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3333 hydrogen bonds 5498 hydrogen bond angles 0 basepair planarities 1348 basepair parallelities 2815 stacking parallelities Total time for adding SS restraints: 235.17 Time building geometry restraints manager: 64.67 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: 34539 1.34 - 1.46: 66427 1.46 - 1.59: 55459 1.59 - 1.71: 9611 1.71 - 1.83: 301 Bond restraints: 166337 Sorted by residual: bond pdb=" CA PRO i 73 " pdb=" C PRO i 73 " ideal model delta sigma weight residual 1.514 1.533 -0.019 5.50e-03 3.31e+04 1.16e+01 bond pdb=" CA VAL g 31 " pdb=" CB VAL g 31 " ideal model delta sigma weight residual 1.537 1.570 -0.033 1.29e-02 6.01e+03 6.41e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.490 -0.039 1.60e-02 3.91e+03 6.09e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.489 -0.038 1.60e-02 3.91e+03 5.50e+00 bond pdb=" CA ILE t 74 " pdb=" CB ILE t 74 " ideal model delta sigma weight residual 1.530 1.555 -0.024 1.05e-02 9.07e+03 5.39e+00 ... (remaining 166332 not shown) Histogram of bond angle deviations from ideal: 99.42 - 106.34: 29167 106.34 - 113.26: 97324 113.26 - 120.18: 61376 120.18 - 127.10: 48764 127.10 - 134.02: 11798 Bond angle restraints: 248429 Sorted by residual: angle pdb=" N VAL U 78 " pdb=" CA VAL U 78 " pdb=" C VAL U 78 " ideal model delta sigma weight residual 111.88 100.36 11.52 1.06e+00 8.90e-01 1.18e+02 angle pdb=" N ASP 8 100 " pdb=" CA ASP 8 100 " pdb=" C ASP 8 100 " ideal model delta sigma weight residual 113.28 101.82 11.46 1.22e+00 6.72e-01 8.83e+01 angle pdb=" N LEU l 95 " pdb=" CA LEU l 95 " pdb=" C LEU l 95 " ideal model delta sigma weight residual 112.89 103.04 9.85 1.24e+00 6.50e-01 6.31e+01 angle pdb=" N SER Q 114 " pdb=" CA SER Q 114 " pdb=" C SER Q 114 " ideal model delta sigma weight residual 111.36 102.74 8.62 1.09e+00 8.42e-01 6.25e+01 angle pdb=" N ARG q 49 " pdb=" CA ARG q 49 " pdb=" C ARG q 49 " ideal model delta sigma weight residual 113.30 102.96 10.34 1.34e+00 5.57e-01 5.95e+01 ... (remaining 248424 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.73: 95188 35.73 - 71.47: 10003 71.47 - 107.20: 1302 107.20 - 142.93: 11 142.93 - 178.67: 19 Dihedral angle restraints: 106523 sinusoidal: 88258 harmonic: 18265 Sorted by residual: dihedral pdb=" C4' C 1 490 " pdb=" C3' C 1 490 " pdb=" C2' C 1 490 " pdb=" C1' C 1 490 " ideal model delta sinusoidal sigma weight residual -35.00 35.00 -70.00 1 8.00e+00 1.56e-02 9.87e+01 dihedral pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" C2' U 11130 " pdb=" C1' U 11130 " ideal model delta sinusoidal sigma weight residual -35.00 33.03 -68.03 1 8.00e+00 1.56e-02 9.39e+01 dihedral pdb=" C5' C 1 490 " pdb=" C4' C 1 490 " pdb=" C3' C 1 490 " pdb=" O3' C 1 490 " ideal model delta sinusoidal sigma weight residual 147.00 78.98 68.02 1 8.00e+00 1.56e-02 9.39e+01 ... (remaining 106520 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.087: 22887 0.087 - 0.173: 8065 0.173 - 0.260: 685 0.260 - 0.346: 65 0.346 - 0.433: 13 Chirality restraints: 31715 Sorted by residual: chirality pdb=" CA ASN Z 8 " pdb=" N ASN Z 8 " pdb=" C ASN Z 8 " pdb=" CB ASN Z 8 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.69e+00 chirality pdb=" C3' U 11130 " pdb=" C4' U 11130 " pdb=" O3' U 11130 " pdb=" C2' U 11130 " both_signs ideal model delta sigma weight residual False -2.74 -2.35 -0.40 2.00e-01 2.50e+01 3.96e+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 -2.36 -0.39 2.00e-01 2.50e+01 3.80e+00 ... (remaining 31712 not shown) Planarity restraints: 13631 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 1 566 " 0.075 2.00e-02 2.50e+03 3.99e-02 3.59e+01 pdb=" N1 U 1 566 " -0.004 2.00e-02 2.50e+03 pdb=" C2 U 1 566 " -0.013 2.00e-02 2.50e+03 pdb=" O2 U 1 566 " -0.032 2.00e-02 2.50e+03 pdb=" N3 U 1 566 " -0.008 2.00e-02 2.50e+03 pdb=" C4 U 1 566 " -0.009 2.00e-02 2.50e+03 pdb=" O4 U 1 566 " 0.067 2.00e-02 2.50e+03 pdb=" C5 U 1 566 " -0.039 2.00e-02 2.50e+03 pdb=" C6 U 1 566 " -0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 31062 " -0.067 2.00e-02 2.50e+03 3.58e-02 2.89e+01 pdb=" N1 U 31062 " 0.003 2.00e-02 2.50e+03 pdb=" C2 U 31062 " 0.012 2.00e-02 2.50e+03 pdb=" O2 U 31062 " 0.028 2.00e-02 2.50e+03 pdb=" N3 U 31062 " 0.007 2.00e-02 2.50e+03 pdb=" C4 U 31062 " 0.010 2.00e-02 2.50e+03 pdb=" O4 U 31062 " -0.061 2.00e-02 2.50e+03 pdb=" C5 U 31062 " 0.035 2.00e-02 2.50e+03 pdb=" C6 U 31062 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11415 " 0.066 2.00e-02 2.50e+03 3.57e-02 2.87e+01 pdb=" N1 U 11415 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 11415 " -0.012 2.00e-02 2.50e+03 pdb=" O2 U 11415 " -0.025 2.00e-02 2.50e+03 pdb=" N3 U 11415 " -0.011 2.00e-02 2.50e+03 pdb=" C4 U 11415 " -0.012 2.00e-02 2.50e+03 pdb=" O4 U 11415 " 0.063 2.00e-02 2.50e+03 pdb=" C5 U 11415 " -0.033 2.00e-02 2.50e+03 pdb=" C6 U 11415 " -0.032 2.00e-02 2.50e+03 ... (remaining 13628 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.03: 1 2.03 - 2.75: 16821 2.75 - 3.47: 202553 3.47 - 4.18: 486305 4.18 - 4.90: 663564 Nonbonded interactions: 1369244 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.315 3.270 nonbonded pdb=" O LYS l 29 " pdb=" OG1 THR l 30 " model vdw 2.233 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.241 2.440 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.249 3.040 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.268 2.440 ... (remaining 1369239 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: 1.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 10.870 Check model and map are aligned: 1.620 Set scattering table: 1.010 Process input model: 530.330 Find NCS groups from input model: 3.070 Set up NCS constraints: 0.430 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:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 551.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 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 166337 Z= 0.351 Angle : 0.938 13.389 248429 Z= 0.624 Chirality : 0.078 0.433 31715 Planarity : 0.006 0.079 13631 Dihedral : 22.084 178.666 94745 Min Nonbonded Distance : 1.315 Molprobity Statistics. All-atom Clashscore : 11.11 Ramachandran Plot: Outliers : 1.62 % Allowed : 10.60 % Favored : 87.78 % Rotamer: Outliers : 0.44 % Allowed : 6.40 % Favored : 93.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.77 (0.08), residues: 6309 helix: -3.70 (0.07), residues: 1829 sheet: -2.63 (0.14), residues: 1049 loop : -3.08 (0.09), residues: 3431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.007 TRP x 38 HIS 0.002 0.000 HIS o 100 PHE 0.035 0.004 PHE 8 333 TYR 0.054 0.007 TYR 8 310 ARG 0.007 0.001 ARG q 32 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2408 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 2385 time to evaluate : 8.323 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8948 (t70) cc_final: 0.8709 (t0) REVERT: b 83 ASP cc_start: 0.8290 (t0) cc_final: 0.7146 (t0) REVERT: b 96 LYS cc_start: 0.9138 (tptt) cc_final: 0.8721 (tmmt) REVERT: b 156 SER cc_start: 0.9324 (m) cc_final: 0.9083 (t) REVERT: b 173 LEU cc_start: 0.8639 (mp) cc_final: 0.8236 (mp) REVERT: b 200 MET cc_start: 0.7875 (ttp) cc_final: 0.7611 (ttp) REVERT: c 64 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8427 (mt-10) REVERT: c 70 LYS cc_start: 0.9285 (tptt) cc_final: 0.8778 (tttt) REVERT: c 149 ASN cc_start: 0.8423 (t0) cc_final: 0.8071 (t0) REVERT: c 170 VAL cc_start: 0.9337 (m) cc_final: 0.9103 (p) REVERT: c 176 ASP cc_start: 0.8005 (m-30) cc_final: 0.7562 (t0) REVERT: c 204 LYS cc_start: 0.9213 (ptpt) cc_final: 0.8873 (ptmm) REVERT: d 19 PHE cc_start: 0.7902 (m-80) cc_final: 0.7698 (m-80) REVERT: d 21 ARG cc_start: 0.6133 (ptm160) cc_final: 0.5913 (ttt90) REVERT: d 24 ASN cc_start: 0.8601 (t0) cc_final: 0.8092 (t0) REVERT: d 67 ARG cc_start: 0.7604 (mtp85) cc_final: 0.7323 (mtp85) REVERT: d 115 GLN cc_start: 0.8566 (mm-40) cc_final: 0.8271 (mm110) REVERT: d 156 ASN cc_start: 0.7697 (t0) cc_final: 0.7330 (t0) REVERT: d 184 ASP cc_start: 0.8739 (m-30) cc_final: 0.8508 (m-30) REVERT: d 198 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7614 (mt-10) REVERT: e 14 LYS cc_start: 0.9048 (mmmm) cc_final: 0.8469 (mmtp) REVERT: e 51 ASN cc_start: 0.8686 (m-40) cc_final: 0.8202 (m-40) REVERT: e 100 GLU cc_start: 0.8715 (tt0) cc_final: 0.7691 (tt0) REVERT: e 164 GLU cc_start: 0.8408 (tt0) cc_final: 0.8148 (tt0) REVERT: e 177 ARG cc_start: 0.6953 (ttp80) cc_final: 0.6737 (tmm-80) REVERT: f 19 ASN cc_start: 0.8781 (t0) cc_final: 0.8047 (t0) REVERT: f 23 ILE cc_start: 0.9139 (mm) cc_final: 0.8709 (tp) REVERT: f 59 ASP cc_start: 0.8931 (t0) cc_final: 0.8620 (t70) REVERT: f 68 ARG cc_start: 0.8539 (tmt170) cc_final: 0.8251 (tmm-80) REVERT: f 70 LEU cc_start: 0.9097 (mt) cc_final: 0.8811 (mt) REVERT: f 71 LEU cc_start: 0.9030 (mm) cc_final: 0.8544 (mm) REVERT: f 138 GLN cc_start: 0.9048 (tm-30) cc_final: 0.8831 (tm-30) REVERT: f 152 ARG cc_start: 0.8057 (mpt90) cc_final: 0.7831 (mpt90) REVERT: f 172 GLU cc_start: 0.8235 (pm20) cc_final: 0.7739 (pm20) REVERT: g 7 ASP cc_start: 0.8478 (t70) cc_final: 0.8230 (t70) REVERT: g 29 PHE cc_start: 0.8621 (t80) cc_final: 0.8292 (t80) REVERT: g 42 LYS cc_start: 0.8167 (pttm) cc_final: 0.7861 (ptpp) REVERT: h 1 MET cc_start: 0.6605 (ttp) cc_final: 0.5637 (tmm) REVERT: h 17 GLU cc_start: 0.9232 (tt0) cc_final: 0.8850 (tm-30) REVERT: h 57 ASN cc_start: 0.8999 (p0) cc_final: 0.8468 (p0) REVERT: i 72 THR cc_start: 0.6392 (m) cc_final: 0.5993 (p) REVERT: i 100 ILE cc_start: 0.8404 (mm) cc_final: 0.8156 (mm) REVERT: i 116 MET cc_start: 0.7584 (ttp) cc_final: 0.6757 (mmm) REVERT: i 124 MET cc_start: 0.8479 (mtm) cc_final: 0.8253 (mmp) REVERT: i 126 ARG cc_start: 0.9085 (ptt180) cc_final: 0.8824 (ttp-110) REVERT: j 4 PHE cc_start: 0.8477 (t80) cc_final: 0.8085 (t80) REVERT: j 13 ARG cc_start: 0.7540 (mtt90) cc_final: 0.7331 (mtt90) REVERT: j 14 ASP cc_start: 0.8489 (m-30) cc_final: 0.8157 (m-30) REVERT: j 23 LYS cc_start: 0.8566 (mmmt) cc_final: 0.8300 (mttm) REVERT: j 52 ASP cc_start: 0.8812 (m-30) cc_final: 0.8386 (m-30) REVERT: j 75 TYR cc_start: 0.8389 (m-80) cc_final: 0.8154 (m-80) REVERT: j 92 MET cc_start: 0.8313 (tpp) cc_final: 0.7671 (tpt) REVERT: j 108 MET cc_start: 0.8555 (mtt) cc_final: 0.8343 (mtt) REVERT: j 128 ASN cc_start: 0.8477 (t0) cc_final: 0.8021 (t0) REVERT: j 135 GLN cc_start: 0.8556 (mm110) cc_final: 0.8080 (mp10) REVERT: k 3 GLN cc_start: 0.7639 (pt0) cc_final: 0.7406 (pt0) REVERT: k 18 ARG cc_start: 0.8592 (tpp80) cc_final: 0.8369 (ttm-80) REVERT: k 29 HIS cc_start: 0.7784 (t-90) cc_final: 0.7224 (t-90) REVERT: k 47 ILE cc_start: 0.9208 (tp) cc_final: 0.8985 (tp) REVERT: k 66 LYS cc_start: 0.8922 (ttpt) cc_final: 0.8605 (ttpt) REVERT: k 86 LEU cc_start: 0.8762 (mp) cc_final: 0.8458 (mt) REVERT: l 13 LYS cc_start: 0.8831 (mmtt) cc_final: 0.8470 (mtmt) REVERT: l 38 GLN cc_start: 0.8173 (tt0) cc_final: 0.7763 (tt0) REVERT: l 47 ARG cc_start: 0.8282 (ptt-90) cc_final: 0.7979 (ptt90) REVERT: m 25 ASP cc_start: 0.7870 (OUTLIER) cc_final: 0.7427 (t0) REVERT: m 34 LYS cc_start: 0.8362 (ttmt) cc_final: 0.8036 (ttmt) REVERT: m 100 LYS cc_start: 0.8934 (tptt) cc_final: 0.7939 (ttmt) REVERT: m 103 TYR cc_start: 0.8132 (m-80) cc_final: 0.7853 (m-80) REVERT: n 17 ARG cc_start: 0.8860 (ttp-110) cc_final: 0.8589 (ttp-110) REVERT: n 99 LYS cc_start: 0.8209 (mppt) cc_final: 0.7973 (mptt) REVERT: o 15 ARG cc_start: 0.8478 (mmt90) cc_final: 0.7437 (tpp-160) REVERT: o 19 GLN cc_start: 0.8882 (pt0) cc_final: 0.8442 (pt0) REVERT: o 25 ARG cc_start: 0.8775 (ptt-90) cc_final: 0.8359 (ptt180) REVERT: o 38 GLN cc_start: 0.8844 (pm20) cc_final: 0.8481 (pm20) REVERT: o 46 GLU cc_start: 0.7465 (pt0) cc_final: 0.6954 (pm20) REVERT: o 69 ASP cc_start: 0.8733 (t70) cc_final: 0.8476 (t0) REVERT: o 85 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8384 (mmmt) REVERT: o 99 TYR cc_start: 0.7915 (t80) cc_final: 0.7443 (t80) REVERT: o 104 GLN cc_start: 0.9260 (tt0) cc_final: 0.9043 (tt0) REVERT: o 115 LEU cc_start: 0.7938 (tp) cc_final: 0.7611 (tp) REVERT: o 116 GLN cc_start: 0.7837 (mm-40) cc_final: 0.7415 (mp10) REVERT: p 5 LYS cc_start: 0.8778 (mmmt) cc_final: 0.7937 (tppt) REVERT: p 6 GLN cc_start: 0.7907 (mt0) cc_final: 0.7136 (mm110) REVERT: p 7 LEU cc_start: 0.8564 (mm) cc_final: 0.8132 (mm) REVERT: p 52 ARG cc_start: 0.8444 (tpp80) cc_final: 0.8154 (mmt90) REVERT: p 97 TYR cc_start: 0.7587 (m-80) cc_final: 0.7183 (m-80) REVERT: q 33 VAL cc_start: 0.8796 (m) cc_final: 0.8562 (p) REVERT: q 36 GLN cc_start: 0.8362 (pt0) cc_final: 0.7983 (pt0) REVERT: q 43 GLN cc_start: 0.8923 (mt0) cc_final: 0.8711 (mt0) REVERT: q 110 GLU cc_start: 0.8601 (mm-30) cc_final: 0.8391 (mm-30) REVERT: r 62 GLU cc_start: 0.7462 (tm-30) cc_final: 0.7189 (tp30) REVERT: r 77 PHE cc_start: 0.9300 (t80) cc_final: 0.8986 (t80) REVERT: r 78 ARG cc_start: 0.8683 (tpp-160) cc_final: 0.7837 (tpp-160) REVERT: r 91 GLN cc_start: 0.7836 (tp-100) cc_final: 0.7188 (tp-100) REVERT: s 25 ARG cc_start: 0.8584 (mtt90) cc_final: 0.8207 (mtt90) REVERT: s 48 LYS cc_start: 0.9319 (tttt) cc_final: 0.8727 (ttpt) REVERT: s 84 ARG cc_start: 0.8772 (mmt-90) cc_final: 0.8416 (mmt-90) REVERT: t 6 ARG cc_start: 0.8796 (tpt90) cc_final: 0.8399 (mmm160) REVERT: t 22 THR cc_start: 0.8893 (t) cc_final: 0.8488 (p) REVERT: t 51 PHE cc_start: 0.7074 (m-80) cc_final: 0.6816 (m-10) REVERT: t 84 TYR cc_start: 0.8521 (m-80) cc_final: 0.7933 (m-10) REVERT: u 4 ILE cc_start: 0.9086 (mp) cc_final: 0.8699 (tp) REVERT: u 6 ARG cc_start: 0.7798 (ttt180) cc_final: 0.7440 (ttm170) REVERT: u 9 GLU cc_start: 0.8567 (tp30) cc_final: 0.8169 (tp30) REVERT: u 23 LYS cc_start: 0.8092 (tppp) cc_final: 0.7701 (tptt) REVERT: u 65 GLN cc_start: 0.7545 (mm-40) cc_final: 0.6881 (mt0) REVERT: v 14 LYS cc_start: 0.8033 (ttmm) cc_final: 0.7585 (tttm) REVERT: v 45 ASP cc_start: 0.8088 (p0) cc_final: 0.7884 (p0) REVERT: v 46 LYS cc_start: 0.8534 (mmtm) cc_final: 0.8168 (mptt) REVERT: v 49 ASN cc_start: 0.8572 (m-40) cc_final: 0.7948 (m-40) REVERT: v 53 LYS cc_start: 0.8718 (mttt) cc_final: 0.8296 (mptt) REVERT: v 55 GLU cc_start: 0.8178 (mp0) cc_final: 0.7913 (mp0) REVERT: v 59 GLU cc_start: 0.8340 (mt-10) cc_final: 0.7979 (mt-10) REVERT: v 65 VAL cc_start: 0.8899 (m) cc_final: 0.8409 (m) REVERT: v 73 LYS cc_start: 0.8586 (mttt) cc_final: 0.8284 (mttp) REVERT: v 75 GLN cc_start: 0.9082 (tp40) cc_final: 0.8787 (tp40) REVERT: v 78 GLN cc_start: 0.8535 (mt0) cc_final: 0.8305 (mt0) REVERT: w 25 GLU cc_start: 0.7287 (mt-10) cc_final: 0.6911 (mt-10) REVERT: w 42 HIS cc_start: 0.8500 (m-70) cc_final: 0.8227 (m170) REVERT: w 65 PHE cc_start: 0.8685 (m-80) cc_final: 0.8390 (m-80) REVERT: w 74 LYS cc_start: 0.8739 (mppt) cc_final: 0.7813 (mttt) REVERT: x 55 MET cc_start: 0.8166 (mtp) cc_final: 0.7879 (mtp) REVERT: x 61 LYS cc_start: 0.7740 (mttt) cc_final: 0.7448 (mttm) REVERT: y 20 ASN cc_start: 0.8774 (m-40) cc_final: 0.8395 (p0) REVERT: y 30 MET cc_start: 0.7337 (tmm) cc_final: 0.7098 (tmm) REVERT: y 31 GLN cc_start: 0.8352 (tt0) cc_final: 0.8039 (tp40) REVERT: y 49 ASP cc_start: 0.9183 (m-30) cc_final: 0.8867 (t0) REVERT: y 55 THR cc_start: 0.8265 (m) cc_final: 0.8019 (p) REVERT: y 58 ASN cc_start: 0.8912 (t0) cc_final: 0.8692 (t0) REVERT: z 8 GLN cc_start: 0.8729 (tt0) cc_final: 0.8282 (tt0) REVERT: z 43 ILE cc_start: 0.9385 (mm) cc_final: 0.9139 (mm) REVERT: z 55 LYS cc_start: 0.8823 (tttt) cc_final: 0.8600 (tppt) REVERT: C 38 PHE cc_start: 0.7779 (t80) cc_final: 0.7452 (t80) REVERT: D 19 ARG cc_start: 0.8707 (mtp85) cc_final: 0.7920 (mtp85) REVERT: D 22 MET cc_start: 0.8739 (tpp) cc_final: 0.8315 (mmm) REVERT: D 26 ASN cc_start: 0.8443 (m-40) cc_final: 0.7960 (m-40) REVERT: E 27 ASN cc_start: 0.9057 (m-40) cc_final: 0.8726 (m110) REVERT: E 42 HIS cc_start: 0.7842 (m-70) cc_final: 0.6965 (m90) REVERT: F 8 LYS cc_start: 0.7818 (mttt) cc_final: 0.7497 (mttt) REVERT: G 22 TRP cc_start: 0.8490 (p-90) cc_final: 0.8125 (p-90) REVERT: G 35 ASN cc_start: 0.8461 (m110) cc_final: 0.8158 (m110) REVERT: G 48 MET cc_start: 0.8467 (mmm) cc_final: 0.7220 (mmm) REVERT: G 73 ARG cc_start: 0.7434 (mmt-90) cc_final: 0.7177 (mpt180) REVERT: G 89 PHE cc_start: 0.8697 (m-80) cc_final: 0.6854 (m-80) REVERT: G 92 ASN cc_start: 0.8849 (p0) cc_final: 0.8586 (p0) REVERT: G 103 TRP cc_start: 0.9226 (t-100) cc_final: 0.8960 (t-100) REVERT: G 116 LEU cc_start: 0.8871 (tp) cc_final: 0.7960 (tp) REVERT: G 139 GLU cc_start: 0.8550 (pt0) cc_final: 0.8283 (pp20) REVERT: G 173 LYS cc_start: 0.8393 (mptt) cc_final: 0.8140 (mmtp) REVERT: G 185 ILE cc_start: 0.8943 (mm) cc_final: 0.8273 (tp) REVERT: G 212 TYR cc_start: 0.8667 (m-80) cc_final: 0.7567 (m-80) REVERT: G 213 LEU cc_start: 0.9399 (mp) cc_final: 0.9127 (pp) REVERT: H 10 ARG cc_start: 0.6962 (mtt90) cc_final: 0.6090 (mtt180) REVERT: H 11 LEU cc_start: 0.8831 (mt) cc_final: 0.8582 (mt) REVERT: H 84 GLU cc_start: 0.9420 (mm-30) cc_final: 0.8664 (tp30) REVERT: H 86 LEU cc_start: 0.9026 (mt) cc_final: 0.8811 (mt) REVERT: H 104 GLU cc_start: 0.7530 (pp20) cc_final: 0.6696 (mm-30) REVERT: H 109 GLU cc_start: 0.9223 (mm-30) cc_final: 0.8990 (mm-30) REVERT: H 124 GLU cc_start: 0.9156 (tm-30) cc_final: 0.8330 (tm-30) REVERT: H 169 GLU cc_start: 0.8464 (pt0) cc_final: 0.8161 (pt0) REVERT: H 189 HIS cc_start: 0.8710 (m90) cc_final: 0.8212 (m90) REVERT: H 190 THR cc_start: 0.9429 (t) cc_final: 0.9186 (p) REVERT: H 200 TRP cc_start: 0.8032 (m-90) cc_final: 0.7204 (m-90) REVERT: H 202 PHE cc_start: 0.7604 (t80) cc_final: 0.7189 (t80) REVERT: H 206 ILE cc_start: 0.6210 (tt) cc_final: 0.5834 (tp) REVERT: I 14 GLU cc_start: 0.6685 (mt-10) cc_final: 0.6216 (mp0) REVERT: I 71 PHE cc_start: 0.8965 (t80) cc_final: 0.8700 (t80) REVERT: I 72 ARG cc_start: 0.8616 (ttp-170) cc_final: 0.8177 (tmm160) REVERT: I 93 LEU cc_start: 0.9197 (mm) cc_final: 0.8815 (mm) REVERT: I 104 MET cc_start: 0.8756 (mmt) cc_final: 0.8120 (mmp) REVERT: I 134 TYR cc_start: 0.7899 (t80) cc_final: 0.7368 (t80) REVERT: I 140 ASP cc_start: 0.9049 (p0) cc_final: 0.8696 (p0) REVERT: I 203 TYR cc_start: 0.8872 (m-80) cc_final: 0.8662 (m-80) REVERT: J 25 LYS cc_start: 0.9041 (tptt) cc_final: 0.8652 (ttpt) REVERT: J 35 LEU cc_start: 0.8402 (tp) cc_final: 0.8146 (tp) REVERT: J 53 ARG cc_start: 0.8809 (tpp80) cc_final: 0.8551 (tpp80) REVERT: J 80 LEU cc_start: 0.8265 (mp) cc_final: 0.7981 (mt) REVERT: J 111 ARG cc_start: 0.8078 (ttm-80) cc_final: 0.7776 (ttm-80) REVERT: J 131 ASN cc_start: 0.9002 (t0) cc_final: 0.8314 (t0) REVERT: J 146 MET cc_start: 0.7442 (ttp) cc_final: 0.7219 (ttt) REVERT: J 155 LYS cc_start: 0.8931 (pttt) cc_final: 0.8380 (ptpt) REVERT: K 1 MET cc_start: 0.8429 (mtm) cc_final: 0.7852 (mtm) REVERT: K 4 TYR cc_start: 0.7526 (m-80) cc_final: 0.7222 (m-10) REVERT: K 33 GLU cc_start: 0.8298 (mp0) cc_final: 0.7937 (tm-30) REVERT: K 38 ARG cc_start: 0.8012 (mmm160) cc_final: 0.7789 (mmm160) REVERT: K 40 GLU cc_start: 0.6184 (tt0) cc_final: 0.5734 (tt0) REVERT: K 56 LYS cc_start: 0.7264 (mttt) cc_final: 0.6151 (pttm) REVERT: K 75 GLU cc_start: 0.8778 (tt0) cc_final: 0.8492 (tt0) REVERT: K 78 PHE cc_start: 0.9221 (m-80) cc_final: 0.8984 (m-80) REVERT: L 12 LEU cc_start: 0.9234 (tp) cc_final: 0.8930 (tt) REVERT: L 30 MET cc_start: 0.9073 (ttp) cc_final: 0.8846 (ttp) REVERT: L 67 ASN cc_start: 0.8621 (m-40) cc_final: 0.8385 (m-40) REVERT: L 77 ARG cc_start: 0.7110 (tpt170) cc_final: 0.6246 (ptm-80) REVERT: M 42 GLU cc_start: 0.7538 (tp30) cc_final: 0.7244 (tp30) REVERT: M 53 ASP cc_start: 0.7077 (p0) cc_final: 0.6858 (p0) REVERT: M 64 TYR cc_start: 0.7188 (m-80) cc_final: 0.6946 (m-80) REVERT: M 77 VAL cc_start: 0.8270 (t) cc_final: 0.7959 (t) REVERT: M 85 TYR cc_start: 0.8727 (m-80) cc_final: 0.8126 (m-80) REVERT: M 123 GLU cc_start: 0.7887 (tt0) cc_final: 0.7381 (tt0) REVERT: N 20 ILE cc_start: 0.8717 (tt) cc_final: 0.8456 (tp) REVERT: N 21 LYS cc_start: 0.8851 (mtpt) cc_final: 0.8545 (mmtp) REVERT: N 45 MET cc_start: 0.8545 (ppp) cc_final: 0.8054 (tmm) REVERT: N 48 ARG cc_start: 0.8634 (mtm180) cc_final: 0.8280 (tpp-160) REVERT: N 60 LEU cc_start: 0.8329 (mm) cc_final: 0.8042 (mm) REVERT: N 63 TYR cc_start: 0.8379 (t80) cc_final: 0.7970 (t80) REVERT: N 67 LYS cc_start: 0.9195 (ptmm) cc_final: 0.8972 (ptmm) REVERT: N 86 LEU cc_start: 0.9113 (mt) cc_final: 0.8458 (mt) REVERT: N 89 TYR cc_start: 0.6944 (m-80) cc_final: 0.6470 (m-10) REVERT: N 112 ARG cc_start: 0.8508 (ptm-80) cc_final: 0.7874 (ptm-80) REVERT: N 123 ARG cc_start: 0.7461 (mtt90) cc_final: 0.7230 (ttm170) REVERT: O 17 LEU cc_start: 0.8712 (tt) cc_final: 0.8444 (tt) REVERT: O 20 GLN cc_start: 0.7336 (pp30) cc_final: 0.7112 (pm20) REVERT: O 49 PHE cc_start: 0.7660 (m-80) cc_final: 0.7417 (m-80) REVERT: O 67 ILE cc_start: 0.8912 (mt) cc_final: 0.8616 (mm) REVERT: P 14 GLN cc_start: 0.8090 (tp-100) cc_final: 0.7271 (tm-30) REVERT: P 37 GLN cc_start: 0.8887 (mm110) cc_final: 0.8487 (tm-30) REVERT: P 51 PHE cc_start: 0.8921 (m-80) cc_final: 0.8540 (m-80) REVERT: P 56 LYS cc_start: 0.8396 (ttpp) cc_final: 0.8148 (tttm) REVERT: P 86 LYS cc_start: 0.7864 (ttmm) cc_final: 0.7545 (ttmt) REVERT: P 106 ILE cc_start: 0.8775 (mm) cc_final: 0.8260 (pt) REVERT: P 118 ASN cc_start: 0.7308 (m110) cc_final: 0.6923 (m110) REVERT: Q 66 ILE cc_start: 0.8971 (mm) cc_final: 0.8701 (mm) REVERT: Q 87 LYS cc_start: 0.7626 (tttm) cc_final: 0.7422 (mmtp) REVERT: R 12 LYS cc_start: 0.7685 (ttmt) cc_final: 0.7453 (ttpt) REVERT: R 77 LYS cc_start: 0.9579 (mptt) cc_final: 0.9223 (tptp) REVERT: R 85 TYR cc_start: 0.8301 (t80) cc_final: 0.8034 (t80) REVERT: R 102 LYS cc_start: 0.8944 (tttt) cc_final: 0.8662 (tttt) REVERT: R 104 ASN cc_start: 0.8190 (OUTLIER) cc_final: 0.7279 (t0) REVERT: S 5 MET cc_start: 0.7338 (mmm) cc_final: 0.6278 (mmt) REVERT: S 41 TRP cc_start: 0.6149 (t-100) cc_final: 0.5465 (t-100) REVERT: S 89 ARG cc_start: 0.8881 (ttm170) cc_final: 0.8173 (ttm110) REVERT: T 52 ARG cc_start: 0.9043 (ttm170) cc_final: 0.8811 (ttm170) REVERT: U 12 LYS cc_start: 0.8197 (ttpt) cc_final: 0.7993 (ttpp) REVERT: U 15 PRO cc_start: 0.9212 (Cg_endo) cc_final: 0.8998 (Cg_exo) REVERT: U 18 GLN cc_start: 0.8651 (mt0) cc_final: 0.8299 (mm-40) REVERT: U 35 ARG cc_start: 0.7978 (ptm-80) cc_final: 0.7654 (ptt90) REVERT: V 12 VAL cc_start: 0.8909 (t) cc_final: 0.8708 (p) REVERT: V 64 ARG cc_start: 0.7731 (ttp-170) cc_final: 0.7234 (mtm110) REVERT: V 77 VAL cc_start: 0.8624 (t) cc_final: 0.8398 (p) REVERT: W 49 LYS cc_start: 0.8422 (ttpp) cc_final: 0.8185 (ttmt) REVERT: W 50 TYR cc_start: 0.8105 (m-80) cc_final: 0.7787 (m-10) REVERT: W 51 GLN cc_start: 0.8803 (tp40) cc_final: 0.8453 (tp40) REVERT: Y 31 ILE cc_start: 0.9335 (mt) cc_final: 0.8991 (mt) REVERT: Y 47 GLN cc_start: 0.9329 (tp-100) cc_final: 0.9022 (tp-100) REVERT: Y 68 LYS cc_start: 0.8944 (ttpp) cc_final: 0.8675 (ttmt) REVERT: Z 33 ARG cc_start: 0.7389 (ptt90) cc_final: 0.7128 (ptt180) REVERT: Z 41 THR cc_start: 0.8540 (m) cc_final: 0.7844 (p) REVERT: Z 45 LYS cc_start: 0.9028 (mptt) cc_final: 0.8708 (mptt) REVERT: Z 66 ARG cc_start: 0.7936 (mmt-90) cc_final: 0.7295 (mmt90) REVERT: 8 195 PHE cc_start: 0.9227 (m-80) cc_final: 0.9026 (m-10) REVERT: 8 199 TYR cc_start: 0.5995 (t80) cc_final: 0.5781 (t80) REVERT: 8 305 PHE cc_start: 0.8477 (p90) cc_final: 0.7636 (p90) REVERT: 8 352 MET cc_start: 0.9454 (pmm) cc_final: 0.9191 (ppp) REVERT: 8 359 MET cc_start: 0.7846 (pmm) cc_final: 0.7490 (pmm) REVERT: 8 374 ARG cc_start: 0.8587 (mpt180) cc_final: 0.8072 (mtm110) outliers start: 23 outliers final: 7 residues processed: 2399 average time/residue: 1.5480 time to fit residues: 6275.7491 Evaluate side-chains 1917 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1908 time to evaluate : 6.329 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain h residue 119 PRO Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain R residue 104 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 925 optimal weight: 10.0000 chunk 830 optimal weight: 10.0000 chunk 460 optimal weight: 3.9990 chunk 283 optimal weight: 0.8980 chunk 560 optimal weight: 10.0000 chunk 443 optimal weight: 1.9990 chunk 859 optimal weight: 10.0000 chunk 332 optimal weight: 9.9990 chunk 522 optimal weight: 0.6980 chunk 639 optimal weight: 20.0000 chunk 995 optimal weight: 10.0000 overall best weight: 3.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 24 HIS b 45 ASN b 89 ASN b 127 ASN b 225 ASN c 32 ASN c 150 GLN d 92 HIS d 94 GLN d 97 ASN d 195 GLN e 26 GLN f 29 ASN f 63 GLN f 87 GLN f 110 HIS f 114 HIS g 43 ASN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 73 ASN j 40 HIS j 58 ASN j 77 HIS j 80 HIS l 38 GLN m 3 GLN n 81 ASN o 29 HIS o 100 HIS q 43 GLN q 55 GLN q 71 ASN r 82 HIS ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS t 48 GLN u 39 ASN ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 HIS w 53 HIS y 41 HIS y 58 ASN z 19 HIS B 18 HIS F 33 HIS G 17 HIS G 50 ASN G 88 GLN G 176 ASN G 202 ASN ** H 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 HIS I 40 HIS I 99 ASN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 3 HIS ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 58 ASN ** O 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 HIS ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 ASN ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 76 HIS R 51 GLN ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 79 GLN U 63 GLN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN Y 67 HIS Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 160 GLN a 168 ASN a 172 HIS a 188 ASN a 203 GLN ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 64 ASN ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 252 GLN 8 291 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.2262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 166337 Z= 0.226 Angle : 0.687 13.975 248429 Z= 0.358 Chirality : 0.039 0.330 31715 Planarity : 0.006 0.074 13631 Dihedral : 22.802 179.080 82223 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 16.73 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.26 % Favored : 92.58 % Rotamer: Outliers : 4.99 % Allowed : 18.19 % Favored : 76.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.32 (0.09), residues: 6309 helix: -1.70 (0.10), residues: 1921 sheet: -2.08 (0.14), residues: 1055 loop : -2.58 (0.10), residues: 3333 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP b 212 HIS 0.017 0.001 HIS P 21 PHE 0.046 0.002 PHE Z 36 TYR 0.039 0.002 TYR 8 88 ARG 0.015 0.001 ARG K 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2280 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 2019 time to evaluate : 6.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8875 (t70) cc_final: 0.8647 (t0) REVERT: b 96 LYS cc_start: 0.9150 (tptt) cc_final: 0.8815 (tmmt) REVERT: b 120 ASP cc_start: 0.6887 (OUTLIER) cc_final: 0.6346 (p0) REVERT: b 145 MET cc_start: 0.8147 (tpp) cc_final: 0.7807 (tpp) REVERT: b 156 SER cc_start: 0.9249 (m) cc_final: 0.8861 (t) REVERT: b 190 THR cc_start: 0.8853 (m) cc_final: 0.8420 (p) REVERT: b 212 TRP cc_start: 0.7946 (p90) cc_final: 0.7059 (p90) REVERT: b 229 HIS cc_start: 0.8770 (t-90) cc_final: 0.8344 (t70) REVERT: b 250 GLN cc_start: 0.8820 (tm-30) cc_final: 0.8573 (tm-30) REVERT: c 42 ASN cc_start: 0.8405 (m-40) cc_final: 0.8109 (t0) REVERT: c 64 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8146 (mt-10) REVERT: c 70 LYS cc_start: 0.9358 (tptt) cc_final: 0.8899 (tttp) REVERT: c 149 ASN cc_start: 0.8457 (t0) cc_final: 0.7936 (t0) REVERT: c 176 ASP cc_start: 0.7827 (m-30) cc_final: 0.7620 (t0) REVERT: c 181 ASP cc_start: 0.7859 (t0) cc_final: 0.7573 (t0) REVERT: c 204 LYS cc_start: 0.9081 (ptpt) cc_final: 0.8760 (ptmm) REVERT: d 106 LYS cc_start: 0.8898 (OUTLIER) cc_final: 0.8644 (ptmt) REVERT: d 168 ASP cc_start: 0.7879 (t0) cc_final: 0.7577 (t0) REVERT: d 195 GLN cc_start: 0.8851 (mm-40) cc_final: 0.8507 (mm110) REVERT: d 197 GLU cc_start: 0.8906 (tp30) cc_final: 0.8615 (tp30) REVERT: d 198 GLU cc_start: 0.8126 (mt-10) cc_final: 0.7788 (mt-10) REVERT: e 10 GLU cc_start: 0.8070 (mp0) cc_final: 0.7864 (mp0) REVERT: e 14 LYS cc_start: 0.8854 (mmmm) cc_final: 0.8628 (mmtp) REVERT: e 37 MET cc_start: 0.8062 (ttm) cc_final: 0.7810 (mtp) REVERT: e 55 ASP cc_start: 0.9131 (m-30) cc_final: 0.8372 (m-30) REVERT: f 19 ASN cc_start: 0.8762 (t0) cc_final: 0.8159 (t0) REVERT: f 23 ILE cc_start: 0.9123 (mm) cc_final: 0.8779 (tp) REVERT: f 41 GLU cc_start: 0.8030 (tp30) cc_final: 0.7787 (pm20) REVERT: f 59 ASP cc_start: 0.9049 (t0) cc_final: 0.8673 (t70) REVERT: f 68 ARG cc_start: 0.8492 (tmt170) cc_final: 0.8134 (tmm-80) REVERT: f 138 GLN cc_start: 0.8911 (tm-30) cc_final: 0.8690 (tm-30) REVERT: f 162 ARG cc_start: 0.8219 (ptm160) cc_final: 0.7973 (ptp-110) REVERT: f 172 GLU cc_start: 0.8235 (pm20) cc_final: 0.7811 (pm20) REVERT: g 7 ASP cc_start: 0.8533 (t70) cc_final: 0.8074 (t70) REVERT: g 25 TYR cc_start: 0.8770 (t80) cc_final: 0.8423 (t80) REVERT: g 29 PHE cc_start: 0.8476 (t80) cc_final: 0.8270 (t80) REVERT: h 1 MET cc_start: 0.6873 (ttp) cc_final: 0.5637 (tmm) REVERT: h 14 GLU cc_start: 0.8542 (tt0) cc_final: 0.8183 (tm-30) REVERT: h 38 MET cc_start: 0.8996 (tpp) cc_final: 0.8568 (tpp) REVERT: h 57 ASN cc_start: 0.9060 (p0) cc_final: 0.8571 (p0) REVERT: h 86 MET cc_start: 0.7806 (tpp) cc_final: 0.7385 (tpp) REVERT: i 116 MET cc_start: 0.7897 (ttp) cc_final: 0.6142 (ptt) REVERT: i 124 MET cc_start: 0.8704 (mtm) cc_final: 0.7894 (mtm) REVERT: i 126 ARG cc_start: 0.8945 (ptt180) cc_final: 0.8699 (ttp-110) REVERT: j 4 PHE cc_start: 0.8247 (t80) cc_final: 0.7785 (t80) REVERT: j 14 ASP cc_start: 0.8498 (m-30) cc_final: 0.8143 (m-30) REVERT: j 23 LYS cc_start: 0.8824 (mmmt) cc_final: 0.8285 (mttm) REVERT: j 52 ASP cc_start: 0.8965 (m-30) cc_final: 0.8361 (m-30) REVERT: j 90 GLU cc_start: 0.8500 (tp30) cc_final: 0.8296 (tp30) REVERT: j 92 MET cc_start: 0.8932 (tpp) cc_final: 0.8507 (tpt) REVERT: j 128 ASN cc_start: 0.8402 (t0) cc_final: 0.7989 (t0) REVERT: k 17 ARG cc_start: 0.7863 (mtp180) cc_final: 0.7355 (mtm110) REVERT: k 29 HIS cc_start: 0.7807 (t-90) cc_final: 0.7194 (t-90) REVERT: k 66 LYS cc_start: 0.8971 (ttpt) cc_final: 0.8628 (ttpp) REVERT: l 38 GLN cc_start: 0.8502 (tt0) cc_final: 0.8188 (tt0) REVERT: l 47 ARG cc_start: 0.8359 (ptt-90) cc_final: 0.8029 (ptt90) REVERT: m 46 ILE cc_start: 0.8982 (mm) cc_final: 0.8761 (mm) REVERT: m 100 LYS cc_start: 0.8736 (tptt) cc_final: 0.7828 (ttmt) REVERT: n 112 TYR cc_start: 0.7566 (m-10) cc_final: 0.7133 (m-10) REVERT: o 3 LYS cc_start: 0.8776 (ttmt) cc_final: 0.8467 (ttmt) REVERT: o 38 GLN cc_start: 0.8655 (pm20) cc_final: 0.8262 (pm20) REVERT: o 46 GLU cc_start: 0.7475 (pt0) cc_final: 0.7057 (pm20) REVERT: o 104 GLN cc_start: 0.9091 (tt0) cc_final: 0.8647 (tt0) REVERT: o 115 LEU cc_start: 0.7966 (tp) cc_final: 0.7706 (mm) REVERT: o 116 GLN cc_start: 0.7909 (mm-40) cc_final: 0.7586 (mp10) REVERT: p 64 SER cc_start: 0.8466 (m) cc_final: 0.8189 (t) REVERT: p 86 LYS cc_start: 0.8534 (mmtm) cc_final: 0.8313 (mmtm) REVERT: q 29 ARG cc_start: 0.8461 (mtt180) cc_final: 0.7545 (mtt180) REVERT: q 33 VAL cc_start: 0.9099 (m) cc_final: 0.8857 (p) REVERT: q 36 GLN cc_start: 0.8405 (pt0) cc_final: 0.8189 (pt0) REVERT: q 49 ARG cc_start: 0.8541 (mtm-85) cc_final: 0.8212 (ttm110) REVERT: q 105 PHE cc_start: 0.7901 (t80) cc_final: 0.7438 (t80) REVERT: q 110 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8234 (mm-30) REVERT: r 18 GLN cc_start: 0.7329 (pt0) cc_final: 0.7092 (pt0) REVERT: r 37 GLU cc_start: 0.7139 (pm20) cc_final: 0.6936 (pm20) REVERT: r 46 GLU cc_start: 0.7345 (tm-30) cc_final: 0.7110 (tm-30) REVERT: r 91 GLN cc_start: 0.7824 (tp-100) cc_final: 0.6965 (tp-100) REVERT: s 18 ARG cc_start: 0.8836 (mtm-85) cc_final: 0.8609 (mtt-85) REVERT: s 48 LYS cc_start: 0.9241 (tttt) cc_final: 0.8746 (ttpt) REVERT: s 82 MET cc_start: 0.7672 (mmt) cc_final: 0.7405 (mmt) REVERT: s 84 ARG cc_start: 0.8733 (mmt-90) cc_final: 0.8262 (mmt-90) REVERT: t 6 ARG cc_start: 0.8695 (tpt90) cc_final: 0.8126 (tpp-160) REVERT: t 73 ARG cc_start: 0.7060 (mpt90) cc_final: 0.6530 (mtt180) REVERT: u 6 ARG cc_start: 0.7716 (ttt180) cc_final: 0.7270 (mtp85) REVERT: u 9 GLU cc_start: 0.8579 (tp30) cc_final: 0.8200 (tp30) REVERT: u 65 GLN cc_start: 0.7696 (mm-40) cc_final: 0.7178 (mt0) REVERT: u 72 PHE cc_start: 0.7972 (t80) cc_final: 0.7692 (t80) REVERT: v 17 SER cc_start: 0.8827 (t) cc_final: 0.8508 (t) REVERT: v 40 ILE cc_start: 0.9081 (mm) cc_final: 0.8844 (tp) REVERT: v 43 ASP cc_start: 0.7779 (t70) cc_final: 0.7401 (t0) REVERT: v 46 LYS cc_start: 0.8414 (mmtm) cc_final: 0.7963 (mptt) REVERT: v 62 THR cc_start: 0.7665 (OUTLIER) cc_final: 0.7425 (p) REVERT: w 39 THR cc_start: 0.8337 (OUTLIER) cc_final: 0.8102 (p) REVERT: w 74 LYS cc_start: 0.8826 (mppt) cc_final: 0.7886 (mmtt) REVERT: x 10 ARG cc_start: 0.7955 (mmm-85) cc_final: 0.7723 (mmm-85) REVERT: x 42 GLU cc_start: 0.8299 (mp0) cc_final: 0.8043 (mp0) REVERT: x 61 LYS cc_start: 0.7848 (mttt) cc_final: 0.7312 (mttm) REVERT: y 1 MET cc_start: 0.7408 (OUTLIER) cc_final: 0.7161 (tpp) REVERT: y 20 ASN cc_start: 0.8741 (m-40) cc_final: 0.8449 (m110) REVERT: y 30 MET cc_start: 0.7736 (tmm) cc_final: 0.7174 (tmm) REVERT: y 31 GLN cc_start: 0.8567 (tt0) cc_final: 0.8324 (pt0) REVERT: z 8 GLN cc_start: 0.8723 (tt0) cc_final: 0.8462 (tt0) REVERT: z 39 ASP cc_start: 0.8455 (t0) cc_final: 0.8190 (t0) REVERT: z 43 ILE cc_start: 0.9306 (mm) cc_final: 0.9093 (mm) REVERT: C 18 HIS cc_start: 0.7786 (t-90) cc_final: 0.7581 (t70) REVERT: C 38 PHE cc_start: 0.7683 (t80) cc_final: 0.7328 (t80) REVERT: C 39 ASP cc_start: 0.8422 (t0) cc_final: 0.8159 (t0) REVERT: D 22 MET cc_start: 0.9049 (tpp) cc_final: 0.8650 (mmm) REVERT: D 37 LYS cc_start: 0.8486 (tttt) cc_final: 0.8213 (ttpt) REVERT: E 42 HIS cc_start: 0.7892 (m-70) cc_final: 0.7057 (m90) REVERT: E 63 TYR cc_start: 0.8457 (m-80) cc_final: 0.8217 (m-80) REVERT: F 8 LYS cc_start: 0.7678 (mttt) cc_final: 0.7319 (mttt) REVERT: G 5 MET cc_start: 0.8541 (mpp) cc_final: 0.8329 (mpp) REVERT: G 8 MET cc_start: 0.6538 (mtt) cc_final: 0.5978 (mtt) REVERT: G 48 MET cc_start: 0.8572 (mmm) cc_final: 0.7948 (mmm) REVERT: G 92 ASN cc_start: 0.8860 (p0) cc_final: 0.8637 (p0) REVERT: G 96 LEU cc_start: 0.9256 (mm) cc_final: 0.9008 (mm) REVERT: G 114 LYS cc_start: 0.9000 (pttm) cc_final: 0.8622 (pttm) REVERT: G 119 GLN cc_start: 0.8427 (pt0) cc_final: 0.8216 (pt0) REVERT: G 139 GLU cc_start: 0.8583 (pt0) cc_final: 0.8249 (pp20) REVERT: G 185 ILE cc_start: 0.8973 (mm) cc_final: 0.8362 (tp) REVERT: G 191 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.8051 (t0) REVERT: G 212 TYR cc_start: 0.8461 (m-80) cc_final: 0.7264 (m-80) REVERT: H 39 ARG cc_start: 0.7588 (mtp85) cc_final: 0.7240 (ttm110) REVERT: H 46 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8813 (mp) REVERT: H 84 GLU cc_start: 0.9435 (mm-30) cc_final: 0.8724 (tp30) REVERT: H 124 GLU cc_start: 0.8988 (tm-30) cc_final: 0.8509 (tm-30) REVERT: H 125 ARG cc_start: 0.8382 (mmm160) cc_final: 0.8039 (mmm160) REVERT: H 189 HIS cc_start: 0.8705 (m-70) cc_final: 0.8389 (m90) REVERT: H 190 THR cc_start: 0.9429 (t) cc_final: 0.9190 (p) REVERT: I 93 LEU cc_start: 0.9244 (mm) cc_final: 0.8823 (mm) REVERT: I 104 MET cc_start: 0.8473 (mmt) cc_final: 0.8173 (mmt) REVERT: I 134 TYR cc_start: 0.8038 (t80) cc_final: 0.7402 (t80) REVERT: I 140 ASP cc_start: 0.8857 (p0) cc_final: 0.8241 (p0) REVERT: I 158 LEU cc_start: 0.9273 (tt) cc_final: 0.8990 (tt) REVERT: I 159 GLU cc_start: 0.8837 (mp0) cc_final: 0.8637 (mm-30) REVERT: I 181 PHE cc_start: 0.6798 (t80) cc_final: 0.6586 (t80) REVERT: I 201 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8191 (mp0) REVERT: I 203 TYR cc_start: 0.8892 (m-80) cc_final: 0.8506 (m-80) REVERT: J 11 GLN cc_start: 0.8684 (tt0) cc_final: 0.8352 (tt0) REVERT: J 30 PHE cc_start: 0.8603 (m-10) cc_final: 0.8369 (m-10) REVERT: J 53 ARG cc_start: 0.8540 (tpp80) cc_final: 0.8288 (tpp80) REVERT: J 54 GLU cc_start: 0.8538 (OUTLIER) cc_final: 0.7621 (mp0) REVERT: J 60 GLN cc_start: 0.8756 (tm-30) cc_final: 0.8494 (tm-30) REVERT: J 64 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8351 (mm-30) REVERT: J 70 MET cc_start: 0.8560 (mmm) cc_final: 0.8195 (mmm) REVERT: J 151 MET cc_start: 0.8622 (tmm) cc_final: 0.8221 (tmm) REVERT: K 4 TYR cc_start: 0.7665 (m-80) cc_final: 0.7388 (m-10) REVERT: K 24 ARG cc_start: 0.8852 (mtm110) cc_final: 0.8377 (ptt90) REVERT: K 75 GLU cc_start: 0.8844 (tt0) cc_final: 0.8388 (tt0) REVERT: L 3 ARG cc_start: 0.7381 (ttp-110) cc_final: 0.7148 (mtm180) REVERT: L 51 GLN cc_start: 0.8752 (tm-30) cc_final: 0.8396 (pp30) REVERT: L 61 PHE cc_start: 0.8896 (t80) cc_final: 0.8380 (t80) REVERT: L 77 ARG cc_start: 0.7157 (tpt170) cc_final: 0.6428 (ptm160) REVERT: L 139 ASP cc_start: 0.9311 (m-30) cc_final: 0.9058 (m-30) REVERT: L 141 HIS cc_start: 0.9303 (m170) cc_final: 0.9007 (m-70) REVERT: M 9 MET cc_start: 0.8424 (OUTLIER) cc_final: 0.8143 (tmt) REVERT: M 12 ARG cc_start: 0.8088 (mtt-85) cc_final: 0.7873 (mtt-85) REVERT: M 44 PHE cc_start: 0.7997 (m-80) cc_final: 0.7684 (m-80) REVERT: M 46 GLU cc_start: 0.7765 (pt0) cc_final: 0.7551 (pt0) REVERT: M 123 GLU cc_start: 0.7722 (tt0) cc_final: 0.7442 (tt0) REVERT: M 127 TYR cc_start: 0.8034 (m-80) cc_final: 0.7236 (m-80) REVERT: N 20 ILE cc_start: 0.8540 (tt) cc_final: 0.8279 (tp) REVERT: N 21 LYS cc_start: 0.8973 (mtpt) cc_final: 0.8670 (mmtp) REVERT: N 24 ASN cc_start: 0.9260 (t0) cc_final: 0.9038 (t0) REVERT: N 45 MET cc_start: 0.8659 (ppp) cc_final: 0.8346 (tmm) REVERT: N 48 ARG cc_start: 0.8505 (mtm180) cc_final: 0.8271 (mtt-85) REVERT: N 55 ASP cc_start: 0.8153 (p0) cc_final: 0.7846 (p0) REVERT: N 84 ARG cc_start: 0.8899 (mmm-85) cc_final: 0.7888 (mtp180) REVERT: N 112 ARG cc_start: 0.8300 (ptm-80) cc_final: 0.7787 (ttp80) REVERT: O 49 PHE cc_start: 0.7545 (m-80) cc_final: 0.6888 (m-80) REVERT: O 62 ARG cc_start: 0.7688 (mtt-85) cc_final: 0.7304 (mmt90) REVERT: O 67 ILE cc_start: 0.8943 (mt) cc_final: 0.8727 (mm) REVERT: O 89 ARG cc_start: 0.7016 (OUTLIER) cc_final: 0.6690 (pmt-80) REVERT: P 37 GLN cc_start: 0.8794 (mm110) cc_final: 0.8550 (tm-30) REVERT: P 56 LYS cc_start: 0.8341 (ttpp) cc_final: 0.7940 (tttm) REVERT: P 84 MET cc_start: 0.7725 (ttt) cc_final: 0.7524 (ppp) REVERT: P 106 ILE cc_start: 0.8904 (mm) cc_final: 0.8533 (pt) REVERT: P 112 VAL cc_start: 0.9241 (m) cc_final: 0.9016 (m) REVERT: P 118 ASN cc_start: 0.7606 (m110) cc_final: 0.7288 (m110) REVERT: Q 53 ARG cc_start: 0.7914 (OUTLIER) cc_final: 0.7613 (ttt-90) REVERT: Q 80 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8541 (tt) REVERT: R 77 LYS cc_start: 0.9547 (mptt) cc_final: 0.9123 (tppt) REVERT: R 85 TYR cc_start: 0.7951 (t80) cc_final: 0.7690 (t80) REVERT: R 102 LYS cc_start: 0.8806 (tttt) cc_final: 0.8559 (tttt) REVERT: S 18 LYS cc_start: 0.9023 (tptt) cc_final: 0.8782 (tptm) REVERT: S 41 TRP cc_start: 0.5440 (t-100) cc_final: 0.5191 (t-100) REVERT: S 45 LEU cc_start: 0.7625 (mt) cc_final: 0.5776 (mt) REVERT: S 46 LYS cc_start: 0.8061 (pttm) cc_final: 0.7642 (pttm) REVERT: S 96 LYS cc_start: 0.8195 (ptmt) cc_final: 0.7669 (mttm) REVERT: T 47 LYS cc_start: 0.8873 (mmmm) cc_final: 0.8540 (mttt) REVERT: T 79 GLN cc_start: 0.7880 (tp40) cc_final: 0.7375 (tp40) REVERT: U 5 ARG cc_start: 0.8157 (ptt180) cc_final: 0.7714 (ptp-170) REVERT: U 8 ARG cc_start: 0.8435 (tpt-90) cc_final: 0.8049 (tpt-90) REVERT: U 15 PRO cc_start: 0.8873 (Cg_endo) cc_final: 0.8189 (Cg_exo) REVERT: U 16 PHE cc_start: 0.8245 (t80) cc_final: 0.6632 (t80) REVERT: U 18 GLN cc_start: 0.8440 (mt0) cc_final: 0.8127 (mm110) REVERT: U 38 PHE cc_start: 0.8165 (p90) cc_final: 0.7681 (p90) REVERT: U 39 PHE cc_start: 0.8071 (t80) cc_final: 0.7791 (t80) REVERT: V 16 MET cc_start: 0.7757 (ptm) cc_final: 0.7529 (tmm) REVERT: V 17 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7323 (tm-30) REVERT: V 18 LYS cc_start: 0.9219 (ttpp) cc_final: 0.8751 (ttpt) REVERT: V 19 SER cc_start: 0.9181 (m) cc_final: 0.7100 (m) REVERT: V 26 ARG cc_start: 0.7602 (ptp90) cc_final: 0.7367 (ptp90) REVERT: V 43 LEU cc_start: 0.8828 (mp) cc_final: 0.8517 (tt) REVERT: W 49 LYS cc_start: 0.8514 (ttpp) cc_final: 0.8131 (tttt) REVERT: W 50 TYR cc_start: 0.8221 (m-80) cc_final: 0.8006 (m-80) REVERT: W 59 LYS cc_start: 0.8613 (mttt) cc_final: 0.8280 (mtmt) REVERT: X 65 MET cc_start: 0.8050 (mmp) cc_final: 0.7585 (mmp) REVERT: Y 47 GLN cc_start: 0.9313 (tp-100) cc_final: 0.9110 (tp-100) REVERT: Y 59 ARG cc_start: 0.7650 (ttm110) cc_final: 0.7307 (ttm110) REVERT: Z 19 LYS cc_start: 0.6841 (mmtm) cc_final: 0.6460 (mmtm) REVERT: Z 54 ARG cc_start: 0.6752 (ttt180) cc_final: 0.6460 (ttt180) REVERT: a 30 LEU cc_start: 0.8147 (OUTLIER) cc_final: 0.7945 (tp) REVERT: a 218 MET cc_start: 0.1747 (mtt) cc_final: 0.0567 (mmm) REVERT: 8 88 TYR cc_start: 0.5938 (m-10) cc_final: 0.5508 (m-10) REVERT: 8 113 MET cc_start: 0.8954 (mmp) cc_final: 0.8704 (mmt) REVERT: 8 195 PHE cc_start: 0.9224 (m-80) cc_final: 0.9017 (m-80) REVERT: 8 253 LYS cc_start: 0.7120 (mppt) cc_final: 0.6868 (mmmt) REVERT: 8 352 MET cc_start: 0.9426 (pmm) cc_final: 0.8967 (ppp) REVERT: 8 359 MET cc_start: 0.7254 (pmm) cc_final: 0.6923 (pmm) REVERT: 8 374 ARG cc_start: 0.8485 (mpt180) cc_final: 0.7869 (mtm110) outliers start: 261 outliers final: 164 residues processed: 2104 average time/residue: 1.5090 time to fit residues: 5427.3159 Evaluate side-chains 1977 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1800 time to evaluate : 5.686 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 166 LYS Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER 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 69 ARG Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 36 GLU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 54 GLU Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain M residue 9 MET Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 53 ARG Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 80 MET Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 30 LEU Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 245 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 553 optimal weight: 5.9990 chunk 308 optimal weight: 20.0000 chunk 828 optimal weight: 10.0000 chunk 677 optimal weight: 20.0000 chunk 274 optimal weight: 10.0000 chunk 997 optimal weight: 10.0000 chunk 1077 optimal weight: 20.0000 chunk 887 optimal weight: 20.0000 chunk 988 optimal weight: 10.0000 chunk 339 optimal weight: 9.9990 chunk 799 optimal weight: 10.0000 overall best weight: 9.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 150 GLN d 92 HIS ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 ASN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 GLN ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 29 HIS ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 5 ASN G 177 ASN ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN H 99 GLN ** H 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 131 ASN K 55 HIS ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN T 27 GLN ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 188 ASN ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8317 moved from start: 0.3245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.107 166337 Z= 0.450 Angle : 0.814 11.747 248429 Z= 0.412 Chirality : 0.043 0.381 31715 Planarity : 0.006 0.099 13631 Dihedral : 23.160 179.327 82212 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 23.83 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.27 % Favored : 89.57 % Rotamer: Outliers : 7.82 % Allowed : 20.75 % Favored : 71.43 % 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: -2.92 (0.10), residues: 6309 helix: -1.19 (0.11), residues: 1930 sheet: -2.02 (0.14), residues: 1105 loop : -2.39 (0.10), residues: 3274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP m 64 HIS 0.014 0.002 HIS o 34 PHE 0.047 0.003 PHE Z 36 TYR 0.034 0.003 TYR j 75 ARG 0.018 0.001 ARG H 64 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2234 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 1825 time to evaluate : 5.948 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8880 (t70) cc_final: 0.8650 (t0) REVERT: b 96 LYS cc_start: 0.9228 (tptt) cc_final: 0.8735 (tppt) REVERT: b 120 ASP cc_start: 0.6988 (OUTLIER) cc_final: 0.6749 (p0) REVERT: b 131 MET cc_start: 0.8366 (mtm) cc_final: 0.8127 (mtm) REVERT: b 190 THR cc_start: 0.8888 (m) cc_final: 0.8401 (p) REVERT: b 193 GLU cc_start: 0.7994 (pm20) cc_final: 0.7735 (pm20) REVERT: b 212 TRP cc_start: 0.8404 (p90) cc_final: 0.7527 (p90) REVERT: b 250 GLN cc_start: 0.8938 (tm-30) cc_final: 0.8729 (tm-30) REVERT: c 2 ILE cc_start: 0.7754 (OUTLIER) cc_final: 0.7381 (pt) REVERT: c 42 ASN cc_start: 0.8605 (m-40) cc_final: 0.8058 (t0) REVERT: c 64 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8435 (mt-10) REVERT: c 70 LYS cc_start: 0.9367 (tptt) cc_final: 0.8810 (tttp) REVERT: c 149 ASN cc_start: 0.8590 (t0) cc_final: 0.8238 (t0) REVERT: c 176 ASP cc_start: 0.7708 (m-30) cc_final: 0.7333 (t0) REVERT: c 181 ASP cc_start: 0.7592 (t0) cc_final: 0.7355 (t0) REVERT: c 204 LYS cc_start: 0.9236 (ptpt) cc_final: 0.8897 (ptmm) REVERT: d 24 ASN cc_start: 0.8407 (t0) cc_final: 0.7821 (t0) REVERT: d 139 LYS cc_start: 0.9510 (mmmm) cc_final: 0.9252 (ttpt) REVERT: d 195 GLN cc_start: 0.8874 (mm-40) cc_final: 0.8457 (mm110) REVERT: d 197 GLU cc_start: 0.8932 (tp30) cc_final: 0.8605 (tp30) REVERT: d 198 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7890 (mt-10) REVERT: e 14 LYS cc_start: 0.8983 (mmmm) cc_final: 0.8662 (mmtp) REVERT: e 55 ASP cc_start: 0.8768 (m-30) cc_final: 0.8114 (m-30) REVERT: f 19 ASN cc_start: 0.8826 (t0) cc_final: 0.8185 (t0) REVERT: f 59 ASP cc_start: 0.9209 (t0) cc_final: 0.8557 (t0) REVERT: f 68 ARG cc_start: 0.8664 (tmt170) cc_final: 0.8427 (tmm-80) REVERT: f 138 GLN cc_start: 0.9051 (tm-30) cc_final: 0.8749 (tm-30) REVERT: f 146 ASP cc_start: 0.9331 (OUTLIER) cc_final: 0.8760 (t70) REVERT: f 162 ARG cc_start: 0.8180 (ptm160) cc_final: 0.7884 (ptp-110) REVERT: g 7 ASP cc_start: 0.8610 (t70) cc_final: 0.8349 (t70) REVERT: g 25 TYR cc_start: 0.8819 (t80) cc_final: 0.8584 (t80) REVERT: g 29 PHE cc_start: 0.8630 (t80) cc_final: 0.8391 (t80) REVERT: g 87 GLU cc_start: 0.5277 (mt-10) cc_final: 0.4411 (mt-10) REVERT: h 1 MET cc_start: 0.7341 (ttp) cc_final: 0.5974 (tmm) REVERT: h 11 ILE cc_start: 0.9142 (mp) cc_final: 0.8937 (tt) REVERT: h 14 GLU cc_start: 0.8766 (tt0) cc_final: 0.8393 (tm-30) REVERT: h 57 ASN cc_start: 0.9068 (p0) cc_final: 0.8571 (p0) REVERT: h 86 MET cc_start: 0.7278 (tpp) cc_final: 0.7007 (tpp) REVERT: i 124 MET cc_start: 0.8578 (mtm) cc_final: 0.8092 (mmp) REVERT: j 34 ARG cc_start: 0.8775 (ttt90) cc_final: 0.8287 (tpt-90) REVERT: j 52 ASP cc_start: 0.8753 (m-30) cc_final: 0.8504 (m-30) REVERT: j 128 ASN cc_start: 0.8432 (t0) cc_final: 0.8052 (t0) REVERT: k 29 HIS cc_start: 0.7941 (t-90) cc_final: 0.7372 (t-90) REVERT: k 66 LYS cc_start: 0.9038 (ttpt) cc_final: 0.8741 (ttpp) REVERT: l 141 LYS cc_start: 0.8993 (pttm) cc_final: 0.8659 (ptpp) REVERT: m 34 LYS cc_start: 0.8143 (ttmt) cc_final: 0.7515 (ttmm) REVERT: m 100 LYS cc_start: 0.8942 (tptt) cc_final: 0.7901 (ttmt) REVERT: n 4 ARG cc_start: 0.8078 (ttm-80) cc_final: 0.7877 (ttm-80) REVERT: n 65 LEU cc_start: 0.9462 (tp) cc_final: 0.9109 (tp) REVERT: n 78 LYS cc_start: 0.8887 (tppt) cc_final: 0.8662 (ttmt) REVERT: n 112 TYR cc_start: 0.7815 (m-10) cc_final: 0.7472 (m-10) REVERT: o 16 ARG cc_start: 0.8470 (tpp80) cc_final: 0.8205 (tpp80) REVERT: o 38 GLN cc_start: 0.8581 (pm20) cc_final: 0.8108 (pm20) REVERT: o 46 GLU cc_start: 0.7640 (pt0) cc_final: 0.7132 (pm20) REVERT: o 116 GLN cc_start: 0.7959 (mm-40) cc_final: 0.7447 (mp10) REVERT: q 36 GLN cc_start: 0.8384 (pt0) cc_final: 0.8137 (pt0) REVERT: q 110 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8333 (mm-30) REVERT: r 18 GLN cc_start: 0.7631 (pt0) cc_final: 0.7360 (pt0) REVERT: r 31 GLU cc_start: 0.8006 (tm-30) cc_final: 0.7683 (tm-30) REVERT: r 91 GLN cc_start: 0.8196 (tp-100) cc_final: 0.7079 (tp-100) REVERT: r 94 THR cc_start: 0.9274 (m) cc_final: 0.9038 (p) REVERT: s 48 LYS cc_start: 0.9274 (tttt) cc_final: 0.8775 (ttpt) REVERT: t 6 ARG cc_start: 0.8828 (tpt90) cc_final: 0.8268 (tpp-160) REVERT: t 42 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8514 (tm-30) REVERT: t 68 LYS cc_start: 0.9158 (tppt) cc_final: 0.8796 (tppt) REVERT: u 6 ARG cc_start: 0.7987 (ttt180) cc_final: 0.7641 (ttp80) REVERT: u 32 LYS cc_start: 0.8980 (mttt) cc_final: 0.8707 (mmmt) REVERT: u 72 PHE cc_start: 0.8112 (t80) cc_final: 0.7709 (t80) REVERT: v 17 SER cc_start: 0.9176 (t) cc_final: 0.8872 (t) REVERT: v 40 ILE cc_start: 0.9093 (mm) cc_final: 0.8858 (tp) REVERT: v 48 MET cc_start: 0.8625 (mmm) cc_final: 0.8412 (mmm) REVERT: v 53 LYS cc_start: 0.8844 (mttt) cc_final: 0.8213 (mptt) REVERT: v 57 TYR cc_start: 0.8884 (m-80) cc_final: 0.8385 (m-10) REVERT: v 78 GLN cc_start: 0.8549 (mt0) cc_final: 0.8283 (mt0) REVERT: w 42 HIS cc_start: 0.8485 (m90) cc_final: 0.8056 (m90) REVERT: x 36 ARG cc_start: 0.8757 (ptm-80) cc_final: 0.8552 (ptm-80) REVERT: x 42 GLU cc_start: 0.8539 (mp0) cc_final: 0.8338 (mp0) REVERT: x 61 LYS cc_start: 0.7960 (mttt) cc_final: 0.7447 (mttm) REVERT: x 69 GLU cc_start: 0.8989 (OUTLIER) cc_final: 0.8370 (tm-30) REVERT: x 70 LEU cc_start: 0.9063 (mm) cc_final: 0.8591 (mm) REVERT: y 1 MET cc_start: 0.7753 (OUTLIER) cc_final: 0.7164 (tpp) REVERT: y 5 GLU cc_start: 0.8511 (mp0) cc_final: 0.8080 (mp0) REVERT: y 30 MET cc_start: 0.7891 (tmm) cc_final: 0.7336 (tmm) REVERT: y 31 GLN cc_start: 0.8494 (tt0) cc_final: 0.8085 (tp40) REVERT: y 41 HIS cc_start: 0.8659 (p-80) cc_final: 0.8428 (p90) REVERT: z 8 GLN cc_start: 0.8563 (tt0) cc_final: 0.8186 (tt0) REVERT: z 39 ASP cc_start: 0.8637 (t0) cc_final: 0.7846 (t0) REVERT: C 38 PHE cc_start: 0.7881 (t80) cc_final: 0.7566 (t80) REVERT: C 39 ASP cc_start: 0.8788 (t0) cc_final: 0.8519 (t0) REVERT: D 33 ARG cc_start: 0.8689 (mtm-85) cc_final: 0.8002 (mtm-85) REVERT: E 42 HIS cc_start: 0.7836 (m-70) cc_final: 0.6819 (m-70) REVERT: F 8 LYS cc_start: 0.7897 (mttt) cc_final: 0.7590 (mttt) REVERT: F 16 ILE cc_start: 0.9070 (mp) cc_final: 0.8156 (tt) REVERT: G 5 MET cc_start: 0.8593 (mpp) cc_final: 0.8209 (mpp) REVERT: G 8 MET cc_start: 0.6491 (mtt) cc_final: 0.5982 (mtt) REVERT: G 66 ILE cc_start: 0.8726 (mp) cc_final: 0.8387 (tp) REVERT: G 92 ASN cc_start: 0.9183 (p0) cc_final: 0.8877 (p0) REVERT: G 139 GLU cc_start: 0.8565 (pt0) cc_final: 0.8348 (pp20) REVERT: G 185 ILE cc_start: 0.8997 (mm) cc_final: 0.8414 (tp) REVERT: G 212 TYR cc_start: 0.8553 (m-80) cc_final: 0.7381 (m-80) REVERT: H 31 ASN cc_start: 0.7787 (t0) cc_final: 0.7564 (t0) REVERT: H 39 ARG cc_start: 0.7554 (mtp85) cc_final: 0.7335 (mtm-85) REVERT: H 58 ARG cc_start: 0.7689 (ttm110) cc_final: 0.7384 (mmm-85) REVERT: H 84 GLU cc_start: 0.9487 (mm-30) cc_final: 0.8889 (tp30) REVERT: H 125 ARG cc_start: 0.8639 (mmm160) cc_final: 0.8419 (mmm160) REVERT: H 190 THR cc_start: 0.9428 (t) cc_final: 0.9157 (p) REVERT: H 200 TRP cc_start: 0.7609 (m-90) cc_final: 0.6938 (m-90) REVERT: I 18 LEU cc_start: 0.9272 (mp) cc_final: 0.9059 (mm) REVERT: I 30 LYS cc_start: 0.6293 (OUTLIER) cc_final: 0.5934 (tptp) REVERT: I 93 LEU cc_start: 0.9313 (mm) cc_final: 0.8863 (mm) REVERT: I 97 LEU cc_start: 0.9418 (mt) cc_final: 0.9152 (mt) REVERT: I 104 MET cc_start: 0.8731 (mmt) cc_final: 0.8362 (mmp) REVERT: I 134 TYR cc_start: 0.8174 (t80) cc_final: 0.7436 (t80) REVERT: I 140 ASP cc_start: 0.8649 (p0) cc_final: 0.8138 (p0) REVERT: I 181 PHE cc_start: 0.7099 (t80) cc_final: 0.6785 (t80) REVERT: I 203 TYR cc_start: 0.8907 (m-80) cc_final: 0.8590 (m-80) REVERT: J 11 GLN cc_start: 0.8692 (tt0) cc_final: 0.8463 (tt0) REVERT: J 60 GLN cc_start: 0.8587 (tm-30) cc_final: 0.8216 (tm-30) REVERT: J 151 MET cc_start: 0.8959 (tmm) cc_final: 0.8354 (tmm) REVERT: J 155 LYS cc_start: 0.9045 (OUTLIER) cc_final: 0.8644 (ptmt) REVERT: K 4 TYR cc_start: 0.7868 (m-80) cc_final: 0.7409 (m-10) REVERT: K 46 GLN cc_start: 0.8892 (tp-100) cc_final: 0.8589 (tp-100) REVERT: K 62 MET cc_start: 0.8876 (tpp) cc_final: 0.8235 (mmm) REVERT: L 77 ARG cc_start: 0.7359 (tpt170) cc_final: 0.6237 (ptm-80) REVERT: L 136 LYS cc_start: 0.8267 (mmtt) cc_final: 0.7855 (mmtt) REVERT: L 141 HIS cc_start: 0.9319 (m170) cc_final: 0.9039 (m-70) REVERT: M 17 GLN cc_start: 0.9050 (mm110) cc_final: 0.8458 (tp-100) REVERT: M 44 PHE cc_start: 0.8209 (m-80) cc_final: 0.7852 (m-80) REVERT: M 59 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7663 (tm-30) REVERT: M 85 TYR cc_start: 0.8803 (m-80) cc_final: 0.8298 (m-80) REVERT: M 98 LEU cc_start: 0.9150 (pp) cc_final: 0.8745 (pt) REVERT: M 117 GLN cc_start: 0.8986 (tt0) cc_final: 0.8750 (tm-30) REVERT: M 127 TYR cc_start: 0.8079 (m-80) cc_final: 0.7293 (m-80) REVERT: N 20 ILE cc_start: 0.8654 (tt) cc_final: 0.8278 (tp) REVERT: N 21 LYS cc_start: 0.9109 (mtpt) cc_final: 0.8778 (mmtp) REVERT: N 45 MET cc_start: 0.8718 (ppp) cc_final: 0.8395 (tmm) REVERT: N 48 ARG cc_start: 0.8623 (mtm180) cc_final: 0.8289 (mtt-85) REVERT: N 51 LEU cc_start: 0.8920 (mt) cc_final: 0.8668 (mp) REVERT: N 55 ASP cc_start: 0.8433 (p0) cc_final: 0.8165 (p0) REVERT: N 60 LEU cc_start: 0.8761 (mm) cc_final: 0.7934 (mt) REVERT: N 84 ARG cc_start: 0.8953 (mmm-85) cc_final: 0.8098 (mtt180) REVERT: N 89 TYR cc_start: 0.7313 (m-80) cc_final: 0.6861 (m-80) REVERT: N 123 ARG cc_start: 0.7620 (mtt180) cc_final: 0.7332 (ttm170) REVERT: O 49 PHE cc_start: 0.7471 (m-80) cc_final: 0.6724 (m-80) REVERT: O 67 ILE cc_start: 0.9033 (mt) cc_final: 0.8684 (mm) REVERT: O 89 ARG cc_start: 0.7152 (OUTLIER) cc_final: 0.6820 (pmt-80) REVERT: P 37 GLN cc_start: 0.8838 (mm110) cc_final: 0.8330 (tm-30) REVERT: P 56 LYS cc_start: 0.8499 (ttpp) cc_final: 0.7968 (tttm) REVERT: P 63 GLN cc_start: 0.7770 (tt0) cc_final: 0.7515 (tp40) REVERT: P 84 MET cc_start: 0.7734 (ttt) cc_final: 0.7376 (ppp) REVERT: P 106 ILE cc_start: 0.8918 (mm) cc_final: 0.8366 (pt) REVERT: P 109 ILE cc_start: 0.8458 (mt) cc_final: 0.8078 (mm) REVERT: P 118 ASN cc_start: 0.7700 (m110) cc_final: 0.7058 (m110) REVERT: Q 42 LYS cc_start: 0.8483 (tttt) cc_final: 0.7888 (pttt) REVERT: Q 50 LYS cc_start: 0.8231 (ptpt) cc_final: 0.7882 (ptpt) REVERT: R 10 ASP cc_start: 0.7166 (p0) cc_final: 0.6434 (p0) REVERT: R 72 ILE cc_start: 0.9559 (pt) cc_final: 0.9266 (mm) REVERT: R 77 LYS cc_start: 0.9487 (mptt) cc_final: 0.9215 (tptp) REVERT: R 85 TYR cc_start: 0.8194 (t80) cc_final: 0.7765 (t80) REVERT: R 102 LYS cc_start: 0.8868 (tttt) cc_final: 0.8632 (tttt) REVERT: R 104 ASN cc_start: 0.7887 (t0) cc_final: 0.6939 (t0) REVERT: S 18 LYS cc_start: 0.9143 (tptt) cc_final: 0.8860 (tptm) REVERT: S 72 PHE cc_start: 0.6702 (t80) cc_final: 0.6489 (t80) REVERT: T 19 ASN cc_start: 0.7531 (m-40) cc_final: 0.7229 (t0) REVERT: T 20 ASP cc_start: 0.8024 (t0) cc_final: 0.7239 (t0) REVERT: T 34 GLN cc_start: 0.8740 (OUTLIER) cc_final: 0.7856 (mm-40) REVERT: T 47 LYS cc_start: 0.8942 (mmmm) cc_final: 0.8478 (mttt) REVERT: T 76 ARG cc_start: 0.8781 (ptp90) cc_final: 0.8580 (ptp90) REVERT: U 5 ARG cc_start: 0.7967 (ptt180) cc_final: 0.7641 (ptp-170) REVERT: U 6 LEU cc_start: 0.7912 (mm) cc_final: 0.7665 (mm) REVERT: U 15 PRO cc_start: 0.8948 (Cg_endo) cc_final: 0.8653 (Cg_exo) REVERT: U 16 PHE cc_start: 0.8431 (t80) cc_final: 0.7639 (t80) REVERT: U 35 ARG cc_start: 0.8299 (ptm-80) cc_final: 0.8070 (ptp-170) REVERT: U 39 PHE cc_start: 0.7861 (t80) cc_final: 0.7636 (t80) REVERT: V 16 MET cc_start: 0.7813 (ptm) cc_final: 0.7549 (tmm) REVERT: V 17 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7405 (tm-30) REVERT: V 26 ARG cc_start: 0.7326 (ptp90) cc_final: 0.7085 (ptp90) REVERT: V 72 TRP cc_start: 0.8065 (m100) cc_final: 0.7829 (m100) REVERT: W 49 LYS cc_start: 0.8617 (ttpp) cc_final: 0.8255 (tttt) REVERT: W 59 LYS cc_start: 0.8610 (mttt) cc_final: 0.8323 (mtmt) REVERT: X 72 GLU cc_start: 0.9246 (mt-10) cc_final: 0.8679 (mt-10) REVERT: Y 47 GLN cc_start: 0.9362 (tp-100) cc_final: 0.9112 (tp-100) REVERT: Y 59 ARG cc_start: 0.7981 (ttm110) cc_final: 0.7704 (ttm110) REVERT: Y 68 LYS cc_start: 0.9069 (ptmm) cc_final: 0.8868 (pttm) REVERT: Y 74 HIS cc_start: 0.9252 (OUTLIER) cc_final: 0.8918 (t70) REVERT: Z 54 ARG cc_start: 0.6759 (ttt180) cc_final: 0.6195 (ttt180) REVERT: a 218 MET cc_start: 0.1235 (mtt) cc_final: 0.0176 (mmm) REVERT: 8 88 TYR cc_start: 0.6209 (m-10) cc_final: 0.5935 (m-10) REVERT: 8 113 MET cc_start: 0.9216 (mmp) cc_final: 0.8931 (mmt) REVERT: 8 195 PHE cc_start: 0.9220 (m-80) cc_final: 0.9017 (m-80) REVERT: 8 291 GLN cc_start: 0.6665 (OUTLIER) cc_final: 0.6389 (mp10) REVERT: 8 359 MET cc_start: 0.7677 (pmm) cc_final: 0.7285 (pmm) outliers start: 409 outliers final: 310 residues processed: 2004 average time/residue: 1.4958 time to fit residues: 5191.5854 Evaluate side-chains 2064 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1743 time to evaluate : 5.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 120 ASP Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 262 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 166 LYS Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 65 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 146 ASP Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 61 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 93 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain k residue 110 GLU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 69 ARG Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 69 GLU Chi-restraints excluded: chain x residue 75 GLU Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 3 THR Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 9 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 41 ILE Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 73 GLU Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 11 THR Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 39 ASP Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 37 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 291 GLN Chi-restraints excluded: chain 8 residue 304 LYS Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 985 optimal weight: 10.0000 chunk 749 optimal weight: 10.0000 chunk 517 optimal weight: 20.0000 chunk 110 optimal weight: 5.9990 chunk 475 optimal weight: 10.0000 chunk 669 optimal weight: 10.0000 chunk 1000 optimal weight: 8.9990 chunk 1059 optimal weight: 50.0000 chunk 522 optimal weight: 0.9990 chunk 948 optimal weight: 50.0000 chunk 285 optimal weight: 4.9990 overall best weight: 6.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 92 HIS ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 3 GLN ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 29 HIS o 38 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 68 ASN y 20 ASN ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 42 HIS ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 51 GLN S 42 ASN S 65 GLN ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN Z 55 HIS ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 125 GLN ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 moved from start: 0.3558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 166337 Z= 0.312 Angle : 0.680 14.069 248429 Z= 0.349 Chirality : 0.039 0.421 31715 Planarity : 0.005 0.063 13631 Dihedral : 23.261 176.880 82212 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 20.02 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.72 % Favored : 91.16 % Rotamer: Outliers : 7.36 % Allowed : 23.28 % Favored : 69.37 % 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: -2.58 (0.10), residues: 6309 helix: -0.80 (0.11), residues: 1938 sheet: -1.80 (0.15), residues: 1075 loop : -2.27 (0.10), residues: 3296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP P 43 HIS 0.012 0.002 HIS T 45 PHE 0.036 0.002 PHE Z 36 TYR 0.026 0.002 TYR j 75 ARG 0.043 0.001 ARG Z 61 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2218 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 1833 time to evaluate : 6.379 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8842 (t70) cc_final: 0.8615 (t0) REVERT: b 96 LYS cc_start: 0.9224 (tptt) cc_final: 0.8743 (tppt) REVERT: b 172 THR cc_start: 0.9123 (OUTLIER) cc_final: 0.8546 (p) REVERT: b 190 THR cc_start: 0.8827 (m) cc_final: 0.8354 (p) REVERT: c 42 ASN cc_start: 0.8606 (m-40) cc_final: 0.8150 (t0) REVERT: c 64 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8175 (mt-10) REVERT: c 70 LYS cc_start: 0.9367 (tptt) cc_final: 0.8820 (tmtt) REVERT: c 149 ASN cc_start: 0.8454 (t0) cc_final: 0.7872 (t0) REVERT: c 165 MET cc_start: 0.8561 (OUTLIER) cc_final: 0.8176 (mtt) REVERT: c 176 ASP cc_start: 0.7889 (m-30) cc_final: 0.7543 (t0) REVERT: c 204 LYS cc_start: 0.9287 (ptpt) cc_final: 0.8962 (ptmm) REVERT: d 24 ASN cc_start: 0.8534 (t0) cc_final: 0.7853 (t0) REVERT: d 139 LYS cc_start: 0.9538 (mmmm) cc_final: 0.9309 (ttpt) REVERT: d 195 GLN cc_start: 0.8843 (mm-40) cc_final: 0.8417 (mm110) REVERT: d 197 GLU cc_start: 0.8911 (tp30) cc_final: 0.8636 (tp30) REVERT: d 198 GLU cc_start: 0.8110 (mt-10) cc_final: 0.7841 (mt-10) REVERT: f 19 ASN cc_start: 0.8827 (t0) cc_final: 0.8176 (t0) REVERT: f 57 TYR cc_start: 0.7283 (m-80) cc_final: 0.6908 (m-10) REVERT: f 59 ASP cc_start: 0.9187 (t0) cc_final: 0.8536 (t0) REVERT: f 68 ARG cc_start: 0.8615 (tmt170) cc_final: 0.8385 (tmm-80) REVERT: f 138 GLN cc_start: 0.9046 (tm-30) cc_final: 0.8785 (tm-30) REVERT: f 146 ASP cc_start: 0.9107 (OUTLIER) cc_final: 0.8494 (t70) REVERT: f 162 ARG cc_start: 0.8245 (ptm160) cc_final: 0.7913 (ptp-110) REVERT: g 7 ASP cc_start: 0.8735 (t70) cc_final: 0.8399 (t70) REVERT: g 25 TYR cc_start: 0.8759 (t80) cc_final: 0.8526 (t80) REVERT: g 29 PHE cc_start: 0.8560 (t80) cc_final: 0.8340 (t80) REVERT: g 70 GLU cc_start: 0.3636 (tm-30) cc_final: 0.2651 (mm-30) REVERT: h 1 MET cc_start: 0.7577 (ttp) cc_final: 0.6342 (tmm) REVERT: h 14 GLU cc_start: 0.8632 (tt0) cc_final: 0.8281 (tm-30) REVERT: h 57 ASN cc_start: 0.9033 (p0) cc_final: 0.8576 (p0) REVERT: i 116 MET cc_start: 0.7784 (mmm) cc_final: 0.6873 (tmm) REVERT: i 124 MET cc_start: 0.8663 (mtm) cc_final: 0.8283 (mmp) REVERT: j 52 ASP cc_start: 0.8868 (m-30) cc_final: 0.8415 (m-30) REVERT: j 90 GLU cc_start: 0.8529 (tp30) cc_final: 0.8301 (tp30) REVERT: j 128 ASN cc_start: 0.8408 (t0) cc_final: 0.8038 (t0) REVERT: k 17 ARG cc_start: 0.7804 (mtp180) cc_final: 0.6894 (mtm110) REVERT: k 29 HIS cc_start: 0.7871 (t-90) cc_final: 0.7327 (t-90) REVERT: k 53 LYS cc_start: 0.8288 (tppt) cc_final: 0.7643 (tmtt) REVERT: k 66 LYS cc_start: 0.9037 (ttpt) cc_final: 0.8763 (ttpt) REVERT: l 47 ARG cc_start: 0.8427 (ptt-90) cc_final: 0.8203 (ptt90) REVERT: l 136 GLU cc_start: 0.8816 (mm-30) cc_final: 0.8607 (mm-30) REVERT: l 141 LYS cc_start: 0.9025 (pttm) cc_final: 0.8745 (ptpp) REVERT: m 53 MET cc_start: 0.8746 (mtp) cc_final: 0.8387 (mtp) REVERT: m 100 LYS cc_start: 0.8833 (tptt) cc_final: 0.7914 (ttmt) REVERT: n 65 LEU cc_start: 0.9443 (tp) cc_final: 0.9105 (tp) REVERT: n 106 ASP cc_start: 0.8658 (p0) cc_final: 0.7749 (p0) REVERT: n 112 TYR cc_start: 0.7569 (m-10) cc_final: 0.7035 (m-10) REVERT: o 38 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8013 (pm20) REVERT: o 46 GLU cc_start: 0.7614 (pt0) cc_final: 0.7091 (pm20) REVERT: o 98 GLN cc_start: 0.8273 (tp40) cc_final: 0.8070 (tt0) REVERT: o 104 GLN cc_start: 0.9259 (tt0) cc_final: 0.9031 (tt0) REVERT: o 115 LEU cc_start: 0.7864 (OUTLIER) cc_final: 0.7541 (mp) REVERT: o 116 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7717 (mp10) REVERT: p 10 GLU cc_start: 0.7934 (pm20) cc_final: 0.7654 (pm20) REVERT: p 36 LYS cc_start: 0.9187 (mtmm) cc_final: 0.8650 (ptpp) REVERT: p 49 ILE cc_start: 0.8891 (pp) cc_final: 0.8682 (pp) REVERT: p 64 SER cc_start: 0.8571 (m) cc_final: 0.8184 (t) REVERT: q 110 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8216 (mm-30) REVERT: r 18 GLN cc_start: 0.7586 (pt0) cc_final: 0.7123 (pt0) REVERT: r 31 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7704 (tm-30) REVERT: r 60 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8090 (mmmt) REVERT: r 79 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8021 (ptt90) REVERT: r 91 GLN cc_start: 0.8083 (tp-100) cc_final: 0.7012 (tp-100) REVERT: r 94 THR cc_start: 0.9184 (m) cc_final: 0.8967 (p) REVERT: s 18 ARG cc_start: 0.8917 (mtm-85) cc_final: 0.8571 (mtt-85) REVERT: s 48 LYS cc_start: 0.9309 (tttt) cc_final: 0.8813 (ttpt) REVERT: t 6 ARG cc_start: 0.8791 (tpt90) cc_final: 0.8168 (tpp-160) REVERT: t 52 GLU cc_start: 0.8042 (pp20) cc_final: 0.7570 (pp20) REVERT: t 68 LYS cc_start: 0.9170 (tppt) cc_final: 0.8840 (tppt) REVERT: u 6 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7639 (ttp80) REVERT: u 9 GLU cc_start: 0.8581 (tp30) cc_final: 0.8153 (tp30) REVERT: u 72 PHE cc_start: 0.8127 (t80) cc_final: 0.7720 (t80) REVERT: v 17 SER cc_start: 0.9028 (t) cc_final: 0.8735 (t) REVERT: v 40 ILE cc_start: 0.9083 (mm) cc_final: 0.8818 (tp) REVERT: v 46 LYS cc_start: 0.8759 (mptt) cc_final: 0.8252 (mptt) REVERT: v 53 LYS cc_start: 0.8724 (mttt) cc_final: 0.8162 (mptt) REVERT: v 57 TYR cc_start: 0.8516 (m-80) cc_final: 0.8269 (m-10) REVERT: v 62 THR cc_start: 0.7929 (OUTLIER) cc_final: 0.7667 (p) REVERT: v 75 GLN cc_start: 0.9067 (tp-100) cc_final: 0.8800 (tp40) REVERT: v 79 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7575 (mtt-85) REVERT: w 42 HIS cc_start: 0.8579 (m90) cc_final: 0.8163 (m90) REVERT: x 36 ARG cc_start: 0.8833 (ptm-80) cc_final: 0.8527 (ptm-80) REVERT: x 61 LYS cc_start: 0.7750 (mttt) cc_final: 0.7113 (mttm) REVERT: x 71 ARG cc_start: 0.8647 (ttp-110) cc_final: 0.8185 (mtm-85) REVERT: y 1 MET cc_start: 0.7717 (OUTLIER) cc_final: 0.7094 (tpp) REVERT: y 5 GLU cc_start: 0.8443 (mp0) cc_final: 0.8029 (mp0) REVERT: y 30 MET cc_start: 0.7785 (tmm) cc_final: 0.7261 (tmm) REVERT: y 41 HIS cc_start: 0.8676 (p-80) cc_final: 0.8432 (p90) REVERT: y 58 ASN cc_start: 0.8535 (t160) cc_final: 0.8320 (t0) REVERT: z 8 GLN cc_start: 0.8414 (tt0) cc_final: 0.8035 (tt0) REVERT: B 35 GLU cc_start: 0.8971 (OUTLIER) cc_final: 0.8742 (tt0) REVERT: C 38 PHE cc_start: 0.7892 (t80) cc_final: 0.7536 (t80) REVERT: C 39 ASP cc_start: 0.8776 (t0) cc_final: 0.8474 (t0) REVERT: D 18 PHE cc_start: 0.9292 (t80) cc_final: 0.9017 (t80) REVERT: D 22 MET cc_start: 0.9034 (mmm) cc_final: 0.7892 (mmm) REVERT: E 15 LYS cc_start: 0.8445 (tttt) cc_final: 0.8187 (tttm) REVERT: E 42 HIS cc_start: 0.7730 (m90) cc_final: 0.6993 (m-70) REVERT: F 16 ILE cc_start: 0.9057 (mp) cc_final: 0.8180 (tt) REVERT: G 8 MET cc_start: 0.6494 (mtt) cc_final: 0.6004 (mtt) REVERT: G 41 ASN cc_start: 0.8940 (OUTLIER) cc_final: 0.8463 (m-40) REVERT: G 53 LEU cc_start: 0.8610 (mt) cc_final: 0.8277 (pp) REVERT: G 66 ILE cc_start: 0.8703 (mp) cc_final: 0.8368 (tp) REVERT: G 92 ASN cc_start: 0.8913 (p0) cc_final: 0.8667 (p0) REVERT: G 99 MET cc_start: 0.8321 (mtp) cc_final: 0.7884 (mpp) REVERT: G 139 GLU cc_start: 0.8537 (pt0) cc_final: 0.8264 (pp20) REVERT: G 185 ILE cc_start: 0.8987 (mm) cc_final: 0.8424 (tp) REVERT: G 191 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8170 (t0) REVERT: G 212 TYR cc_start: 0.8545 (m-80) cc_final: 0.7562 (m-80) REVERT: H 46 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8714 (mp) REVERT: H 84 GLU cc_start: 0.9407 (mm-30) cc_final: 0.8884 (tp30) REVERT: H 124 GLU cc_start: 0.8935 (tm-30) cc_final: 0.8528 (tm-30) REVERT: H 125 ARG cc_start: 0.8665 (mmm160) cc_final: 0.8329 (mmm160) REVERT: H 189 HIS cc_start: 0.8801 (m90) cc_final: 0.8366 (m90) REVERT: H 190 THR cc_start: 0.9432 (t) cc_final: 0.9183 (p) REVERT: H 200 TRP cc_start: 0.7527 (m-90) cc_final: 0.6912 (m-90) REVERT: I 72 ARG cc_start: 0.8186 (ttp-170) cc_final: 0.7846 (ttt-90) REVERT: I 93 LEU cc_start: 0.9339 (mm) cc_final: 0.8897 (mm) REVERT: I 97 LEU cc_start: 0.9362 (mt) cc_final: 0.9119 (mt) REVERT: I 104 MET cc_start: 0.8575 (mmt) cc_final: 0.8219 (mmp) REVERT: I 131 ILE cc_start: 0.7857 (OUTLIER) cc_final: 0.7635 (mp) REVERT: I 134 TYR cc_start: 0.8146 (t80) cc_final: 0.7392 (t80) REVERT: I 140 ASP cc_start: 0.8655 (p0) cc_final: 0.8181 (p0) REVERT: I 203 TYR cc_start: 0.8827 (m-80) cc_final: 0.8421 (m-80) REVERT: J 19 ARG cc_start: 0.7461 (ptm-80) cc_final: 0.6963 (ptm-80) REVERT: J 32 PHE cc_start: 0.8254 (m-80) cc_final: 0.7955 (m-10) REVERT: J 70 MET cc_start: 0.8307 (mmm) cc_final: 0.8015 (mmm) REVERT: J 151 MET cc_start: 0.8719 (tmm) cc_final: 0.8283 (tmm) REVERT: K 4 TYR cc_start: 0.7768 (m-80) cc_final: 0.6353 (m-10) REVERT: K 62 MET cc_start: 0.8824 (tpp) cc_final: 0.8257 (mmm) REVERT: K 63 ASN cc_start: 0.7622 (OUTLIER) cc_final: 0.7028 (m-40) REVERT: L 22 LEU cc_start: 0.8688 (OUTLIER) cc_final: 0.8442 (mm) REVERT: L 29 LEU cc_start: 0.8952 (mt) cc_final: 0.8656 (mt) REVERT: L 51 GLN cc_start: 0.8855 (tm-30) cc_final: 0.8543 (pp30) REVERT: L 77 ARG cc_start: 0.7268 (tpt170) cc_final: 0.6298 (ptm160) REVERT: L 136 LYS cc_start: 0.8098 (mmtt) cc_final: 0.7700 (mmtt) REVERT: L 141 HIS cc_start: 0.9301 (m170) cc_final: 0.8987 (m-70) REVERT: M 17 GLN cc_start: 0.8959 (mm110) cc_final: 0.8485 (tp-100) REVERT: M 44 PHE cc_start: 0.8175 (m-80) cc_final: 0.7862 (m-80) REVERT: M 85 TYR cc_start: 0.8697 (m-80) cc_final: 0.8193 (m-80) REVERT: M 117 GLN cc_start: 0.8944 (tt0) cc_final: 0.8656 (tm-30) REVERT: M 127 TYR cc_start: 0.8194 (m-80) cc_final: 0.7460 (m-80) REVERT: N 20 ILE cc_start: 0.8645 (tt) cc_final: 0.8199 (tp) REVERT: N 21 LYS cc_start: 0.9219 (mtpt) cc_final: 0.8890 (mmtt) REVERT: N 30 ASN cc_start: 0.9250 (OUTLIER) cc_final: 0.8944 (p0) REVERT: N 45 MET cc_start: 0.8798 (ppp) cc_final: 0.8554 (tmm) REVERT: N 48 ARG cc_start: 0.8597 (mtm180) cc_final: 0.8251 (mtt-85) REVERT: N 55 ASP cc_start: 0.8592 (p0) cc_final: 0.8369 (p0) REVERT: N 89 TYR cc_start: 0.7118 (m-80) cc_final: 0.6842 (m-80) REVERT: O 49 PHE cc_start: 0.7537 (m-80) cc_final: 0.6760 (m-80) REVERT: O 67 ILE cc_start: 0.9052 (mt) cc_final: 0.8745 (mm) REVERT: O 89 ARG cc_start: 0.7167 (OUTLIER) cc_final: 0.6830 (pmt-80) REVERT: P 37 GLN cc_start: 0.8812 (mm110) cc_final: 0.8283 (tm-30) REVERT: P 56 LYS cc_start: 0.8546 (ttpp) cc_final: 0.8082 (tttm) REVERT: P 84 MET cc_start: 0.7573 (ttt) cc_final: 0.7118 (ppp) REVERT: P 106 ILE cc_start: 0.8899 (mm) cc_final: 0.8530 (pt) REVERT: P 118 ASN cc_start: 0.7832 (m110) cc_final: 0.7603 (m110) REVERT: R 10 ASP cc_start: 0.6246 (p0) cc_final: 0.5980 (p0) REVERT: R 72 ILE cc_start: 0.9550 (pt) cc_final: 0.9279 (mm) REVERT: R 77 LYS cc_start: 0.9468 (mptt) cc_final: 0.9209 (tptp) REVERT: R 102 LYS cc_start: 0.8667 (tttt) cc_final: 0.8439 (tttt) REVERT: R 104 ASN cc_start: 0.7712 (t0) cc_final: 0.6753 (t0) REVERT: S 45 LEU cc_start: 0.6894 (tt) cc_final: 0.6353 (mt) REVERT: S 46 LYS cc_start: 0.8016 (pttm) cc_final: 0.7670 (pttm) REVERT: S 72 PHE cc_start: 0.6612 (t80) cc_final: 0.6226 (t80) REVERT: T 19 ASN cc_start: 0.7564 (m-40) cc_final: 0.7278 (t0) REVERT: T 20 ASP cc_start: 0.7965 (t0) cc_final: 0.7615 (t0) REVERT: T 76 ARG cc_start: 0.8758 (ptp90) cc_final: 0.8547 (ptp90) REVERT: U 5 ARG cc_start: 0.7874 (ptt180) cc_final: 0.7654 (ptp90) REVERT: U 15 PRO cc_start: 0.8886 (Cg_endo) cc_final: 0.8680 (Cg_exo) REVERT: U 16 PHE cc_start: 0.8516 (t80) cc_final: 0.8195 (t80) REVERT: U 35 ARG cc_start: 0.8245 (ptm-80) cc_final: 0.7816 (ptp-170) REVERT: U 67 ILE cc_start: 0.9174 (mp) cc_final: 0.8699 (tt) REVERT: V 15 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7956 (ptpp) REVERT: V 17 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7624 (tm-30) REVERT: W 49 LYS cc_start: 0.8444 (ttpp) cc_final: 0.8023 (ttmt) REVERT: W 59 LYS cc_start: 0.8711 (mttt) cc_final: 0.8362 (mtmt) REVERT: X 43 MET cc_start: 0.8423 (mpp) cc_final: 0.7752 (mpp) REVERT: X 69 LYS cc_start: 0.8804 (mttt) cc_final: 0.8344 (mttt) REVERT: X 72 GLU cc_start: 0.9248 (mt-10) cc_final: 0.8654 (mt-10) REVERT: Y 47 GLN cc_start: 0.9333 (tp-100) cc_final: 0.9097 (tp-100) REVERT: Y 59 ARG cc_start: 0.7793 (ttm110) cc_final: 0.7557 (ttm110) REVERT: Y 74 HIS cc_start: 0.9248 (OUTLIER) cc_final: 0.8902 (t70) REVERT: Z 66 ARG cc_start: 0.7940 (mmt180) cc_final: 0.7331 (mmt90) REVERT: 8 63 ILE cc_start: 0.7773 (OUTLIER) cc_final: 0.7467 (pt) REVERT: 8 113 MET cc_start: 0.9173 (mmp) cc_final: 0.8840 (mmt) REVERT: 8 246 VAL cc_start: 0.8377 (p) cc_final: 0.8090 (t) REVERT: 8 291 GLN cc_start: 0.6344 (OUTLIER) cc_final: 0.5858 (mp10) REVERT: 8 305 PHE cc_start: 0.8252 (p90) cc_final: 0.7403 (p90) REVERT: 8 359 MET cc_start: 0.7594 (pmm) cc_final: 0.7269 (pmm) outliers start: 385 outliers final: 278 residues processed: 1983 average time/residue: 1.3640 time to fit residues: 4641.0712 Evaluate side-chains 2048 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1748 time to evaluate : 5.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 116 ASP Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 166 LYS Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 49 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 101 ILE Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 3 GLN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 38 GLN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 93 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 63 ASN Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 73 GLU Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 11 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 39 ASP Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 35 ILE Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 63 ILE Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 291 GLN Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 882 optimal weight: 10.0000 chunk 601 optimal weight: 30.0000 chunk 15 optimal weight: 5.9990 chunk 788 optimal weight: 10.0000 chunk 437 optimal weight: 20.0000 chunk 904 optimal weight: 10.0000 chunk 732 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 540 optimal weight: 30.0000 chunk 950 optimal weight: 50.0000 chunk 267 optimal weight: 4.9990 overall best weight: 8.1994 ------------------------------------------------------------------------------- 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** d 92 HIS ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 66 ASN ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 29 HIS o 38 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN y 31 GLN ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 33 HIS ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN G 102 ASN ** H 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** 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 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 51 GLN R 90 HIS S 42 ASN ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.3950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.099 166337 Z= 0.409 Angle : 0.762 12.243 248429 Z= 0.387 Chirality : 0.042 0.422 31715 Planarity : 0.006 0.099 13631 Dihedral : 23.399 177.186 82212 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 24.01 Ramachandran Plot: Outliers : 0.14 % Allowed : 10.79 % Favored : 89.06 % Rotamer: Outliers : 9.10 % Allowed : 23.70 % Favored : 67.21 % 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: -2.54 (0.10), residues: 6309 helix: -0.70 (0.11), residues: 1929 sheet: -1.79 (0.15), residues: 1109 loop : -2.28 (0.10), residues: 3271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP P 43 HIS 0.015 0.002 HIS Q 76 PHE 0.037 0.002 PHE b 29 TYR 0.026 0.002 TYR j 75 ARG 0.016 0.001 ARG I 72 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2258 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 1782 time to evaluate : 6.452 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8836 (t70) cc_final: 0.8608 (t0) REVERT: b 96 LYS cc_start: 0.9228 (tptt) cc_final: 0.8751 (tppt) REVERT: b 144 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7407 (mp0) REVERT: b 156 SER cc_start: 0.9496 (m) cc_final: 0.9020 (p) REVERT: b 172 THR cc_start: 0.9189 (OUTLIER) cc_final: 0.8625 (p) REVERT: b 184 GLU cc_start: 0.8663 (mp0) cc_final: 0.8407 (mp0) REVERT: b 190 THR cc_start: 0.8801 (m) cc_final: 0.8319 (p) REVERT: c 42 ASN cc_start: 0.8707 (m-40) cc_final: 0.8311 (t0) REVERT: c 149 ASN cc_start: 0.8564 (t0) cc_final: 0.8109 (t0) REVERT: c 165 MET cc_start: 0.8682 (OUTLIER) cc_final: 0.8307 (mmm) REVERT: c 204 LYS cc_start: 0.9339 (ptpt) cc_final: 0.9019 (ptmm) REVERT: d 24 ASN cc_start: 0.8662 (t0) cc_final: 0.8087 (t0) REVERT: d 139 LYS cc_start: 0.9541 (mmmm) cc_final: 0.9322 (mtmt) REVERT: d 147 LEU cc_start: 0.9383 (tp) cc_final: 0.9152 (tp) REVERT: d 195 GLN cc_start: 0.8866 (mm-40) cc_final: 0.8436 (mm110) REVERT: d 198 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7793 (mt-10) REVERT: f 19 ASN cc_start: 0.8853 (t0) cc_final: 0.8190 (t0) REVERT: f 59 ASP cc_start: 0.9218 (t0) cc_final: 0.8502 (t0) REVERT: f 68 ARG cc_start: 0.8669 (tmt170) cc_final: 0.8451 (tmm-80) REVERT: f 138 GLN cc_start: 0.9053 (tm-30) cc_final: 0.8789 (tm-30) REVERT: f 146 ASP cc_start: 0.9220 (OUTLIER) cc_final: 0.8762 (t70) REVERT: f 162 ARG cc_start: 0.8287 (ptm160) cc_final: 0.7904 (ptp-110) REVERT: g 7 ASP cc_start: 0.8793 (t70) cc_final: 0.8418 (t70) REVERT: g 25 TYR cc_start: 0.8778 (t80) cc_final: 0.8542 (t80) REVERT: g 29 PHE cc_start: 0.8597 (t80) cc_final: 0.8385 (t80) REVERT: g 66 ASN cc_start: 0.7397 (OUTLIER) cc_final: 0.7185 (t0) REVERT: g 70 GLU cc_start: 0.3777 (tm-30) cc_final: 0.2731 (mm-30) REVERT: h 1 MET cc_start: 0.8056 (ttp) cc_final: 0.6886 (tmm) REVERT: h 14 GLU cc_start: 0.8666 (tt0) cc_final: 0.8272 (tm-30) REVERT: h 57 ASN cc_start: 0.9045 (p0) cc_final: 0.8633 (p0) REVERT: i 72 THR cc_start: 0.6188 (m) cc_final: 0.5559 (p) REVERT: i 116 MET cc_start: 0.8100 (mmm) cc_final: 0.7077 (tmm) REVERT: i 124 MET cc_start: 0.8732 (mtm) cc_final: 0.8256 (mmp) REVERT: i 126 ARG cc_start: 0.9195 (ptp-170) cc_final: 0.8546 (ttp-110) REVERT: j 34 ARG cc_start: 0.8693 (ttt90) cc_final: 0.8183 (tpt-90) REVERT: j 52 ASP cc_start: 0.8857 (m-30) cc_final: 0.8415 (m-30) REVERT: j 108 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8565 (mtm) REVERT: j 128 ASN cc_start: 0.8434 (t0) cc_final: 0.8014 (t0) REVERT: k 18 ARG cc_start: 0.8588 (ttm-80) cc_final: 0.8377 (ttm-80) REVERT: k 29 HIS cc_start: 0.7878 (t-90) cc_final: 0.7501 (t-90) REVERT: k 45 GLU cc_start: 0.8008 (mp0) cc_final: 0.7371 (mp0) REVERT: k 66 LYS cc_start: 0.9055 (ttpt) cc_final: 0.8683 (ttpt) REVERT: l 47 ARG cc_start: 0.8474 (ptt-90) cc_final: 0.8166 (ptt90) REVERT: l 136 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8661 (mm-30) REVERT: l 141 LYS cc_start: 0.9122 (pttm) cc_final: 0.8851 (ptpp) REVERT: m 100 LYS cc_start: 0.8927 (tptt) cc_final: 0.7993 (ttmt) REVERT: n 65 LEU cc_start: 0.9472 (tp) cc_final: 0.9117 (tp) REVERT: n 78 LYS cc_start: 0.9059 (ttmt) cc_final: 0.8826 (ttmt) REVERT: n 106 ASP cc_start: 0.8686 (p0) cc_final: 0.7742 (p0) REVERT: o 46 GLU cc_start: 0.7646 (pt0) cc_final: 0.7091 (pm20) REVERT: o 85 LYS cc_start: 0.8632 (mmtt) cc_final: 0.8356 (mmmt) REVERT: o 98 GLN cc_start: 0.8231 (tp40) cc_final: 0.8012 (tt0) REVERT: o 115 LEU cc_start: 0.7926 (OUTLIER) cc_final: 0.7521 (mp) REVERT: o 116 GLN cc_start: 0.7983 (mm-40) cc_final: 0.7520 (mp10) REVERT: p 36 LYS cc_start: 0.9263 (mtmm) cc_final: 0.8850 (ptpp) REVERT: p 49 ILE cc_start: 0.9006 (pp) cc_final: 0.8725 (pp) REVERT: p 64 SER cc_start: 0.8571 (m) cc_final: 0.8180 (t) REVERT: p 111 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: q 110 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8304 (mm-30) REVERT: r 60 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8125 (mmmt) REVERT: r 79 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.7995 (ptt90) REVERT: r 91 GLN cc_start: 0.8162 (tp-100) cc_final: 0.7061 (tp-100) REVERT: r 94 THR cc_start: 0.9156 (m) cc_final: 0.8951 (p) REVERT: s 48 LYS cc_start: 0.9317 (tttt) cc_final: 0.8814 (ttpt) REVERT: t 6 ARG cc_start: 0.8810 (tpt90) cc_final: 0.8209 (tpp-160) REVERT: t 42 GLU cc_start: 0.8710 (tm-30) cc_final: 0.8299 (tm-30) REVERT: t 52 GLU cc_start: 0.8052 (pp20) cc_final: 0.7639 (pp20) REVERT: t 68 LYS cc_start: 0.9152 (tppt) cc_final: 0.8817 (tppt) REVERT: v 17 SER cc_start: 0.9155 (t) cc_final: 0.8892 (t) REVERT: v 53 LYS cc_start: 0.8703 (mttt) cc_final: 0.8203 (mptt) REVERT: v 62 THR cc_start: 0.8041 (OUTLIER) cc_final: 0.7836 (p) REVERT: w 42 HIS cc_start: 0.8655 (m90) cc_final: 0.8369 (m170) REVERT: x 10 ARG cc_start: 0.8104 (mmm-85) cc_final: 0.7869 (mmm-85) REVERT: x 36 ARG cc_start: 0.8814 (ptm-80) cc_final: 0.8608 (ptm-80) REVERT: x 61 LYS cc_start: 0.7809 (mttt) cc_final: 0.7190 (mttm) REVERT: y 1 MET cc_start: 0.7726 (OUTLIER) cc_final: 0.7104 (tpp) REVERT: y 5 GLU cc_start: 0.8399 (mp0) cc_final: 0.8007 (mp0) REVERT: y 13 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8113 (mm-30) REVERT: y 30 MET cc_start: 0.7730 (tmm) cc_final: 0.7407 (tmm) REVERT: y 31 GLN cc_start: 0.8334 (OUTLIER) cc_final: 0.7920 (tm-30) REVERT: y 58 ASN cc_start: 0.8613 (t160) cc_final: 0.8394 (t0) REVERT: z 2 LYS cc_start: 0.8977 (tppt) cc_final: 0.8607 (tppt) REVERT: z 8 GLN cc_start: 0.8457 (tt0) cc_final: 0.8106 (tt0) REVERT: z 37 ARG cc_start: 0.8422 (mmt-90) cc_final: 0.8061 (mmt-90) REVERT: B 38 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8780 (tt) REVERT: C 38 PHE cc_start: 0.7940 (t80) cc_final: 0.7592 (t80) REVERT: C 39 ASP cc_start: 0.8888 (t0) cc_final: 0.8639 (t0) REVERT: C 44 GLN cc_start: 0.8605 (tp40) cc_final: 0.8340 (tp40) REVERT: D 18 PHE cc_start: 0.9357 (t80) cc_final: 0.9153 (t80) REVERT: D 35 ARG cc_start: 0.8879 (mtp85) cc_final: 0.8629 (mtp85) REVERT: E 15 LYS cc_start: 0.8468 (tttt) cc_final: 0.8184 (tttm) REVERT: E 42 HIS cc_start: 0.7739 (m90) cc_final: 0.6952 (m-70) REVERT: F 16 ILE cc_start: 0.9080 (OUTLIER) cc_final: 0.8160 (tt) REVERT: G 5 MET cc_start: 0.8511 (mpp) cc_final: 0.8213 (mpp) REVERT: G 8 MET cc_start: 0.6421 (mtt) cc_final: 0.6088 (mtt) REVERT: G 92 ASN cc_start: 0.8922 (p0) cc_final: 0.8690 (p0) REVERT: G 94 ARG cc_start: 0.7274 (tpt-90) cc_final: 0.7020 (ttt90) REVERT: G 103 TRP cc_start: 0.9126 (t-100) cc_final: 0.8841 (t-100) REVERT: G 139 GLU cc_start: 0.8537 (pt0) cc_final: 0.8280 (pp20) REVERT: G 185 ILE cc_start: 0.9045 (mm) cc_final: 0.8368 (tp) REVERT: G 212 TYR cc_start: 0.8503 (m-80) cc_final: 0.7541 (m-80) REVERT: H 39 ARG cc_start: 0.8291 (ttm170) cc_final: 0.7906 (ttm170) REVERT: H 46 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8726 (mp) REVERT: H 124 GLU cc_start: 0.8973 (tm-30) cc_final: 0.8599 (tm-30) REVERT: H 125 ARG cc_start: 0.8814 (mmm160) cc_final: 0.8430 (mmm160) REVERT: H 190 THR cc_start: 0.9434 (t) cc_final: 0.9165 (p) REVERT: H 200 TRP cc_start: 0.7543 (m-90) cc_final: 0.6989 (m-90) REVERT: I 71 PHE cc_start: 0.8984 (t80) cc_final: 0.8676 (t80) REVERT: I 93 LEU cc_start: 0.9329 (mm) cc_final: 0.8909 (mm) REVERT: I 97 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9110 (mt) REVERT: I 104 MET cc_start: 0.8550 (mmt) cc_final: 0.8269 (mmp) REVERT: I 134 TYR cc_start: 0.8151 (t80) cc_final: 0.7285 (t80) REVERT: I 140 ASP cc_start: 0.8709 (p0) cc_final: 0.8464 (p0) REVERT: J 60 GLN cc_start: 0.8585 (tm-30) cc_final: 0.8082 (tm-30) REVERT: J 151 MET cc_start: 0.8761 (tmm) cc_final: 0.8184 (tmm) REVERT: K 3 HIS cc_start: 0.7812 (OUTLIER) cc_final: 0.7602 (m90) REVERT: K 4 TYR cc_start: 0.7664 (m-80) cc_final: 0.7229 (m-10) REVERT: K 46 GLN cc_start: 0.8890 (tp-100) cc_final: 0.8634 (tp-100) REVERT: L 29 LEU cc_start: 0.8843 (mt) cc_final: 0.8529 (mt) REVERT: L 77 ARG cc_start: 0.7325 (tpt170) cc_final: 0.6275 (ptm160) REVERT: L 136 LYS cc_start: 0.8099 (mmtt) cc_final: 0.7779 (mmtt) REVERT: L 141 HIS cc_start: 0.9226 (m170) cc_final: 0.8809 (m-70) REVERT: M 17 GLN cc_start: 0.9044 (mm110) cc_final: 0.8561 (mm-40) REVERT: M 42 GLU cc_start: 0.7369 (tp30) cc_final: 0.7090 (tp30) REVERT: M 44 PHE cc_start: 0.8152 (m-80) cc_final: 0.7684 (m-80) REVERT: M 85 TYR cc_start: 0.8737 (m-80) cc_final: 0.8248 (m-80) REVERT: M 98 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8706 (pp) REVERT: M 117 GLN cc_start: 0.9004 (tt0) cc_final: 0.8642 (tm-30) REVERT: M 127 TYR cc_start: 0.8306 (m-80) cc_final: 0.7520 (m-80) REVERT: N 20 ILE cc_start: 0.8638 (tt) cc_final: 0.8153 (tp) REVERT: N 21 LYS cc_start: 0.9229 (mtpt) cc_final: 0.8907 (mmtt) REVERT: N 30 ASN cc_start: 0.9294 (OUTLIER) cc_final: 0.8999 (p0) REVERT: N 45 MET cc_start: 0.8737 (ppp) cc_final: 0.8495 (tmm) REVERT: N 48 ARG cc_start: 0.8637 (mtm180) cc_final: 0.8427 (mmt90) REVERT: N 60 LEU cc_start: 0.8986 (mm) cc_final: 0.8556 (mt) REVERT: N 84 ARG cc_start: 0.9059 (mmm-85) cc_final: 0.8267 (mtt180) REVERT: N 89 TYR cc_start: 0.7326 (m-80) cc_final: 0.6702 (m-80) REVERT: O 49 PHE cc_start: 0.7709 (m-80) cc_final: 0.7467 (m-80) REVERT: O 62 ARG cc_start: 0.7941 (mtt-85) cc_final: 0.7625 (mmt90) REVERT: O 67 ILE cc_start: 0.9005 (mt) cc_final: 0.8684 (mm) REVERT: O 89 ARG cc_start: 0.7288 (OUTLIER) cc_final: 0.6992 (pmt-80) REVERT: P 37 GLN cc_start: 0.8690 (mm110) cc_final: 0.8151 (tm-30) REVERT: P 56 LYS cc_start: 0.8687 (ttpp) cc_final: 0.8223 (tttm) REVERT: P 84 MET cc_start: 0.7717 (ttt) cc_final: 0.7305 (ppp) REVERT: P 106 ILE cc_start: 0.9007 (mm) cc_final: 0.8522 (pt) REVERT: P 118 ASN cc_start: 0.7668 (m110) cc_final: 0.7451 (m110) REVERT: Q 33 CYS cc_start: 0.8130 (t) cc_final: 0.7445 (t) REVERT: R 72 ILE cc_start: 0.9534 (pt) cc_final: 0.9267 (mm) REVERT: R 77 LYS cc_start: 0.9489 (mptt) cc_final: 0.9200 (tptp) REVERT: R 102 LYS cc_start: 0.8813 (tttt) cc_final: 0.8583 (tttt) REVERT: R 104 ASN cc_start: 0.8067 (t0) cc_final: 0.7127 (t0) REVERT: S 41 TRP cc_start: 0.6220 (t-100) cc_final: 0.5824 (t-100) REVERT: S 45 LEU cc_start: 0.7348 (tt) cc_final: 0.6548 (mt) REVERT: S 46 LYS cc_start: 0.8010 (pttm) cc_final: 0.7633 (pttm) REVERT: S 72 PHE cc_start: 0.6483 (t80) cc_final: 0.6066 (t80) REVERT: T 47 LYS cc_start: 0.8962 (mmmm) cc_final: 0.8673 (mttt) REVERT: T 76 ARG cc_start: 0.8786 (ptp90) cc_final: 0.8558 (ptp90) REVERT: U 5 ARG cc_start: 0.7914 (ptt180) cc_final: 0.7630 (ptp-170) REVERT: U 16 PHE cc_start: 0.8501 (t80) cc_final: 0.8229 (t80) REVERT: U 35 ARG cc_start: 0.8186 (ptm-80) cc_final: 0.7885 (ptp-170) REVERT: U 39 PHE cc_start: 0.8042 (t80) cc_final: 0.7694 (t80) REVERT: V 17 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7272 (tm-30) REVERT: W 49 LYS cc_start: 0.8442 (ttpp) cc_final: 0.8025 (ttmt) REVERT: W 59 LYS cc_start: 0.8698 (mttt) cc_final: 0.8164 (mtpt) REVERT: X 43 MET cc_start: 0.8367 (mpp) cc_final: 0.7840 (mpp) REVERT: X 69 LYS cc_start: 0.8774 (mttt) cc_final: 0.8333 (mttt) REVERT: X 72 GLU cc_start: 0.9232 (mt-10) cc_final: 0.8626 (mt-10) REVERT: Y 47 GLN cc_start: 0.9342 (tp-100) cc_final: 0.9103 (tp-100) REVERT: Y 59 ARG cc_start: 0.7790 (ttm110) cc_final: 0.7559 (ttm110) REVERT: Y 74 HIS cc_start: 0.9243 (OUTLIER) cc_final: 0.8887 (t70) REVERT: Z 17 ARG cc_start: 0.8528 (ttm170) cc_final: 0.8134 (ttm170) REVERT: Z 65 ARG cc_start: 0.6919 (mmm160) cc_final: 0.6429 (mmm160) REVERT: Z 66 ARG cc_start: 0.8140 (mmt180) cc_final: 0.7476 (mmt180) REVERT: a 30 LEU cc_start: 0.7537 (pt) cc_final: 0.6981 (tp) REVERT: 8 113 MET cc_start: 0.9212 (mmp) cc_final: 0.8824 (mmt) REVERT: 8 250 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7208 (mp0) REVERT: 8 291 GLN cc_start: 0.6441 (OUTLIER) cc_final: 0.6105 (mp10) REVERT: 8 305 PHE cc_start: 0.8413 (p90) cc_final: 0.7695 (p90) REVERT: 8 359 MET cc_start: 0.7734 (pmm) cc_final: 0.7343 (pmm) outliers start: 476 outliers final: 363 residues processed: 1997 average time/residue: 1.3577 time to fit residues: 4669.5723 Evaluate side-chains 2112 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 1727 time to evaluate : 6.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 166 LYS Chi-restraints excluded: chain d residue 167 VAL Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 65 LEU Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 146 ASP Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 66 ASN Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 101 ILE Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 111 LYS Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 75 GLU Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 31 GLN Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 9 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU 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 C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain F residue 14 CYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 30 GLU Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 93 VAL Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 41 ILE Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 73 GLU Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 39 ASP Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 37 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Y residue 74 HIS Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 291 GLN Chi-restraints excluded: chain 8 residue 304 LYS Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 356 optimal weight: 20.0000 chunk 954 optimal weight: 10.0000 chunk 209 optimal weight: 7.9990 chunk 621 optimal weight: 20.0000 chunk 261 optimal weight: 6.9990 chunk 1060 optimal weight: 20.0000 chunk 880 optimal weight: 10.0000 chunk 490 optimal weight: 7.9990 chunk 88 optimal weight: 30.0000 chunk 350 optimal weight: 9.9990 chunk 556 optimal weight: 5.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 HIS ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 3 GLN ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 71 ASN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN H 31 ASN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 100 ASN ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8311 moved from start: 0.4210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 166337 Z= 0.384 Angle : 0.741 11.682 248429 Z= 0.377 Chirality : 0.041 0.461 31715 Planarity : 0.006 0.068 13631 Dihedral : 23.500 179.351 82212 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 23.86 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.22 % Favored : 89.65 % Rotamer: Outliers : 8.69 % Allowed : 25.74 % Favored : 65.56 % 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: -2.49 (0.10), residues: 6309 helix: -0.61 (0.11), residues: 1913 sheet: -1.79 (0.14), residues: 1127 loop : -2.27 (0.10), residues: 3269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP P 43 HIS 0.011 0.002 HIS Q 76 PHE 0.037 0.002 PHE Z 36 TYR 0.029 0.002 TYR H 41 ARG 0.013 0.001 ARG F 24 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2244 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 455 poor density : 1789 time to evaluate : 8.996 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8829 (t70) cc_final: 0.8604 (t0) REVERT: b 96 LYS cc_start: 0.9217 (tptt) cc_final: 0.8754 (tppt) REVERT: b 131 MET cc_start: 0.8289 (mtm) cc_final: 0.8069 (mtm) REVERT: b 144 GLU cc_start: 0.7678 (mt-10) cc_final: 0.6801 (mt-10) REVERT: b 156 SER cc_start: 0.9387 (m) cc_final: 0.8836 (p) REVERT: b 172 THR cc_start: 0.9102 (OUTLIER) cc_final: 0.8403 (p) REVERT: b 184 GLU cc_start: 0.8636 (mp0) cc_final: 0.8318 (mp0) REVERT: c 42 ASN cc_start: 0.8737 (m-40) cc_final: 0.8359 (t0) REVERT: c 149 ASN cc_start: 0.8567 (t0) cc_final: 0.8085 (t0) REVERT: c 181 ASP cc_start: 0.7343 (t0) cc_final: 0.7126 (t0) REVERT: c 204 LYS cc_start: 0.9274 (ptpt) cc_final: 0.8954 (ptmm) REVERT: d 24 ASN cc_start: 0.8623 (t0) cc_final: 0.8062 (t0) REVERT: d 139 LYS cc_start: 0.9538 (mmmm) cc_final: 0.9323 (ttpt) REVERT: d 195 GLN cc_start: 0.8861 (mm-40) cc_final: 0.8427 (mm110) REVERT: d 197 GLU cc_start: 0.8882 (tp30) cc_final: 0.8622 (tp30) REVERT: d 198 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7806 (mt-10) REVERT: e 37 MET cc_start: 0.8006 (mtp) cc_final: 0.7694 (mtp) REVERT: f 19 ASN cc_start: 0.8846 (t0) cc_final: 0.8172 (t0) REVERT: f 59 ASP cc_start: 0.9203 (t0) cc_final: 0.8528 (t0) REVERT: f 68 ARG cc_start: 0.8674 (tmt170) cc_final: 0.8460 (tmm-80) REVERT: f 146 ASP cc_start: 0.9135 (OUTLIER) cc_final: 0.8799 (t70) REVERT: f 162 ARG cc_start: 0.8243 (ptm160) cc_final: 0.7716 (ptm160) REVERT: f 172 GLU cc_start: 0.8207 (pm20) cc_final: 0.7612 (pm20) REVERT: g 7 ASP cc_start: 0.8818 (t70) cc_final: 0.8492 (t70) REVERT: g 25 TYR cc_start: 0.8818 (t80) cc_final: 0.8615 (t80) REVERT: g 70 GLU cc_start: 0.4015 (tm-30) cc_final: 0.3034 (mm-30) REVERT: h 1 MET cc_start: 0.7977 (ttp) cc_final: 0.6885 (tmm) REVERT: h 14 GLU cc_start: 0.8724 (tt0) cc_final: 0.8224 (pt0) REVERT: h 57 ASN cc_start: 0.9015 (p0) cc_final: 0.8544 (p0) REVERT: i 72 THR cc_start: 0.6256 (m) cc_final: 0.5643 (p) REVERT: i 116 MET cc_start: 0.8218 (mmm) cc_final: 0.7124 (tmm) REVERT: i 124 MET cc_start: 0.8787 (mtm) cc_final: 0.8287 (mmt) REVERT: i 126 ARG cc_start: 0.9196 (ptp-170) cc_final: 0.8492 (ttp-110) REVERT: j 34 ARG cc_start: 0.8668 (ttt90) cc_final: 0.7992 (tpt-90) REVERT: j 52 ASP cc_start: 0.8871 (m-30) cc_final: 0.8438 (m-30) REVERT: j 108 MET cc_start: 0.8977 (OUTLIER) cc_final: 0.8577 (mtm) REVERT: j 128 ASN cc_start: 0.8389 (t0) cc_final: 0.8058 (t0) REVERT: k 17 ARG cc_start: 0.7806 (mtp180) cc_final: 0.6855 (mtm110) REVERT: k 29 HIS cc_start: 0.7822 (t-90) cc_final: 0.7400 (t-90) REVERT: k 54 LYS cc_start: 0.9077 (ttpp) cc_final: 0.8720 (ttpp) REVERT: k 66 LYS cc_start: 0.9096 (ttpt) cc_final: 0.8684 (ttpt) REVERT: l 47 ARG cc_start: 0.8499 (ptt-90) cc_final: 0.8232 (ptt90) REVERT: l 141 LYS cc_start: 0.9167 (pttm) cc_final: 0.8848 (ptpp) REVERT: m 100 LYS cc_start: 0.8930 (tptt) cc_final: 0.8008 (ttmt) REVERT: m 104 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6642 (mt-10) REVERT: n 78 LYS cc_start: 0.9063 (ttmt) cc_final: 0.8671 (ttmm) REVERT: o 46 GLU cc_start: 0.7659 (pt0) cc_final: 0.7101 (pm20) REVERT: o 115 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7584 (mp) REVERT: o 116 GLN cc_start: 0.8010 (mm-40) cc_final: 0.7610 (mp10) REVERT: p 36 LYS cc_start: 0.9274 (mtmm) cc_final: 0.8934 (ptpp) REVERT: p 49 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8678 (pp) REVERT: p 64 SER cc_start: 0.8517 (m) cc_final: 0.8157 (t) REVERT: p 111 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.7420 (mm-30) REVERT: q 54 ARG cc_start: 0.8257 (mtm-85) cc_final: 0.8050 (mtt180) REVERT: q 110 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8294 (mm-30) REVERT: r 60 LYS cc_start: 0.8720 (mmmt) cc_final: 0.8177 (mmmt) REVERT: r 79 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.8077 (ptt90) REVERT: r 91 GLN cc_start: 0.8147 (tp-100) cc_final: 0.7038 (tp-100) REVERT: r 98 ILE cc_start: 0.8992 (mt) cc_final: 0.8727 (mm) REVERT: s 48 LYS cc_start: 0.9304 (tttt) cc_final: 0.8802 (ttpt) REVERT: t 6 ARG cc_start: 0.8846 (tpt90) cc_final: 0.8300 (tpp-160) REVERT: t 52 GLU cc_start: 0.8047 (pp20) cc_final: 0.7642 (pp20) REVERT: t 68 LYS cc_start: 0.9151 (tppt) cc_final: 0.8807 (tppt) REVERT: t 84 TYR cc_start: 0.8617 (m-80) cc_final: 0.7789 (m-10) REVERT: u 6 ARG cc_start: 0.8395 (ttp80) cc_final: 0.8002 (mtp-110) REVERT: v 7 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7776 (mm-30) REVERT: v 9 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7671 (ttm110) REVERT: v 17 SER cc_start: 0.9050 (t) cc_final: 0.8818 (t) REVERT: v 53 LYS cc_start: 0.8631 (mttt) cc_final: 0.8179 (mptt) REVERT: v 87 GLN cc_start: 0.7841 (mt0) cc_final: 0.7573 (mt0) REVERT: w 42 HIS cc_start: 0.8473 (m90) cc_final: 0.8132 (m170) REVERT: x 61 LYS cc_start: 0.7882 (mttt) cc_final: 0.7494 (mttm) REVERT: y 1 MET cc_start: 0.7734 (OUTLIER) cc_final: 0.7122 (tpp) REVERT: y 5 GLU cc_start: 0.8327 (mp0) cc_final: 0.7977 (mp0) REVERT: y 30 MET cc_start: 0.7409 (tmm) cc_final: 0.7019 (tmm) REVERT: y 31 GLN cc_start: 0.8511 (tt0) cc_final: 0.8035 (tm-30) REVERT: y 58 ASN cc_start: 0.8599 (t160) cc_final: 0.8372 (t0) REVERT: z 2 LYS cc_start: 0.8906 (tppt) cc_final: 0.8648 (tppt) REVERT: z 8 GLN cc_start: 0.8480 (tt0) cc_final: 0.8015 (tt0) REVERT: z 37 ARG cc_start: 0.8335 (mmt-90) cc_final: 0.7904 (mmt-90) REVERT: z 53 MET cc_start: 0.8346 (tmm) cc_final: 0.8092 (tmm) REVERT: B 38 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8753 (tt) REVERT: C 38 PHE cc_start: 0.7935 (t80) cc_final: 0.7591 (t80) REVERT: C 39 ASP cc_start: 0.8825 (t0) cc_final: 0.8622 (t0) REVERT: D 18 PHE cc_start: 0.9337 (t80) cc_final: 0.9100 (t80) REVERT: E 15 LYS cc_start: 0.8476 (tttt) cc_final: 0.8193 (tttm) REVERT: E 42 HIS cc_start: 0.7709 (m90) cc_final: 0.6897 (m-70) REVERT: F 16 ILE cc_start: 0.9081 (OUTLIER) cc_final: 0.8170 (tt) REVERT: G 5 MET cc_start: 0.8494 (mpp) cc_final: 0.8138 (mpp) REVERT: G 8 MET cc_start: 0.6676 (mtt) cc_final: 0.6326 (mtt) REVERT: G 66 ILE cc_start: 0.8565 (mp) cc_final: 0.8246 (tp) REVERT: G 92 ASN cc_start: 0.8932 (p0) cc_final: 0.8731 (p0) REVERT: G 103 TRP cc_start: 0.9156 (t-100) cc_final: 0.8807 (t-100) REVERT: G 139 GLU cc_start: 0.8526 (pt0) cc_final: 0.8246 (pp20) REVERT: G 185 ILE cc_start: 0.9091 (mm) cc_final: 0.8542 (tp) REVERT: G 212 TYR cc_start: 0.8492 (m-80) cc_final: 0.7531 (m-80) REVERT: H 39 ARG cc_start: 0.8404 (ttm170) cc_final: 0.8175 (ttm170) REVERT: H 48 LYS cc_start: 0.6838 (mmpt) cc_final: 0.6625 (mmmt) REVERT: H 124 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8546 (tm-30) REVERT: H 125 ARG cc_start: 0.8756 (mmm160) cc_final: 0.8320 (mmm160) REVERT: H 190 THR cc_start: 0.9426 (t) cc_final: 0.9172 (p) REVERT: H 200 TRP cc_start: 0.7525 (m-90) cc_final: 0.7033 (m-90) REVERT: I 30 LYS cc_start: 0.6551 (OUTLIER) cc_final: 0.6336 (tptp) REVERT: I 71 PHE cc_start: 0.9029 (t80) cc_final: 0.8729 (t80) REVERT: I 97 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9090 (mt) REVERT: I 104 MET cc_start: 0.8524 (mmt) cc_final: 0.8291 (mmp) REVERT: I 134 TYR cc_start: 0.8307 (t80) cc_final: 0.7381 (t80) REVERT: I 203 TYR cc_start: 0.8989 (m-80) cc_final: 0.8612 (m-80) REVERT: J 25 LYS cc_start: 0.9029 (tptt) cc_final: 0.8692 (ttpt) REVERT: J 60 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8060 (tm-30) REVERT: J 70 MET cc_start: 0.7696 (tpp) cc_final: 0.7430 (tpp) REVERT: J 146 MET cc_start: 0.7900 (ttt) cc_final: 0.7332 (ttt) REVERT: J 151 MET cc_start: 0.8761 (tmm) cc_final: 0.8191 (tmm) REVERT: K 3 HIS cc_start: 0.7802 (OUTLIER) cc_final: 0.7528 (m90) REVERT: K 4 TYR cc_start: 0.7809 (m-80) cc_final: 0.7036 (m-10) REVERT: K 62 MET cc_start: 0.8873 (tpp) cc_final: 0.8255 (mmm) REVERT: K 65 GLU cc_start: 0.8339 (tt0) cc_final: 0.7685 (tm-30) REVERT: L 29 LEU cc_start: 0.9013 (mt) cc_final: 0.8771 (mt) REVERT: L 77 ARG cc_start: 0.7285 (tpt170) cc_final: 0.6203 (ptm160) REVERT: L 125 ASP cc_start: 0.8533 (p0) cc_final: 0.8299 (t0) REVERT: L 136 LYS cc_start: 0.7992 (mmtt) cc_final: 0.7625 (mmtt) REVERT: L 141 HIS cc_start: 0.9218 (m170) cc_final: 0.8832 (m-70) REVERT: M 17 GLN cc_start: 0.8978 (mm110) cc_final: 0.8602 (mm-40) REVERT: M 42 GLU cc_start: 0.7502 (tp30) cc_final: 0.7297 (tp30) REVERT: M 44 PHE cc_start: 0.8079 (m-80) cc_final: 0.7712 (m-80) REVERT: M 85 TYR cc_start: 0.8709 (m-80) cc_final: 0.8212 (m-80) REVERT: M 98 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8688 (pp) REVERT: M 117 GLN cc_start: 0.8993 (tt0) cc_final: 0.8603 (tm-30) REVERT: M 127 TYR cc_start: 0.8312 (m-80) cc_final: 0.7542 (m-80) REVERT: N 20 ILE cc_start: 0.8692 (tt) cc_final: 0.8325 (tp) REVERT: N 30 ASN cc_start: 0.9238 (OUTLIER) cc_final: 0.8994 (p0) REVERT: N 48 ARG cc_start: 0.8643 (mtm180) cc_final: 0.8280 (mtt-85) REVERT: N 60 LEU cc_start: 0.8834 (mm) cc_final: 0.8283 (mt) REVERT: N 89 TYR cc_start: 0.7377 (m-80) cc_final: 0.6785 (m-80) REVERT: O 67 ILE cc_start: 0.9003 (mt) cc_final: 0.8688 (mm) REVERT: O 89 ARG cc_start: 0.7261 (OUTLIER) cc_final: 0.7000 (pmt-80) REVERT: P 35 ASP cc_start: 0.9075 (OUTLIER) cc_final: 0.8690 (p0) REVERT: P 37 GLN cc_start: 0.8736 (mm110) cc_final: 0.8079 (tm-30) REVERT: P 56 LYS cc_start: 0.8694 (ttpp) cc_final: 0.8282 (tttm) REVERT: P 84 MET cc_start: 0.7974 (ttt) cc_final: 0.7424 (ppp) REVERT: P 106 ILE cc_start: 0.8987 (mm) cc_final: 0.8450 (pt) REVERT: P 118 ASN cc_start: 0.7665 (m110) cc_final: 0.7257 (m110) REVERT: Q 33 CYS cc_start: 0.8098 (t) cc_final: 0.7470 (t) REVERT: Q 80 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8556 (tt) REVERT: R 32 ILE cc_start: 0.9374 (OUTLIER) cc_final: 0.9093 (tp) REVERT: R 77 LYS cc_start: 0.9485 (mptt) cc_final: 0.9225 (tptp) REVERT: R 102 LYS cc_start: 0.8762 (tttt) cc_final: 0.8532 (tttt) REVERT: R 104 ASN cc_start: 0.7977 (t0) cc_final: 0.7011 (t0) REVERT: S 41 TRP cc_start: 0.6201 (t-100) cc_final: 0.5730 (t-100) REVERT: S 45 LEU cc_start: 0.7473 (tt) cc_final: 0.6629 (mt) REVERT: S 46 LYS cc_start: 0.8010 (pttm) cc_final: 0.7658 (pttm) REVERT: S 72 PHE cc_start: 0.6441 (t80) cc_final: 0.5986 (t80) REVERT: T 19 ASN cc_start: 0.7231 (OUTLIER) cc_final: 0.6640 (t0) REVERT: T 20 ASP cc_start: 0.8030 (t0) cc_final: 0.7592 (t0) REVERT: T 76 ARG cc_start: 0.8806 (ptp90) cc_final: 0.8565 (ptp90) REVERT: U 5 ARG cc_start: 0.7964 (ptt180) cc_final: 0.7513 (ptp-170) REVERT: U 16 PHE cc_start: 0.8511 (t80) cc_final: 0.8158 (t80) REVERT: U 35 ARG cc_start: 0.8129 (ptm-80) cc_final: 0.7816 (ptp-170) REVERT: U 39 PHE cc_start: 0.7587 (t80) cc_final: 0.7311 (t80) REVERT: V 16 MET cc_start: 0.7846 (ptm) cc_final: 0.7202 (tmm) REVERT: V 17 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7064 (tm-30) REVERT: W 49 LYS cc_start: 0.8395 (ttpp) cc_final: 0.8094 (ttmt) REVERT: W 59 LYS cc_start: 0.8778 (mttt) cc_final: 0.8476 (mtmt) REVERT: X 17 LYS cc_start: 0.8631 (ptpt) cc_final: 0.8349 (pttt) REVERT: X 42 ASN cc_start: 0.8168 (OUTLIER) cc_final: 0.7788 (p0) REVERT: X 43 MET cc_start: 0.8402 (mpp) cc_final: 0.7874 (mpp) REVERT: X 69 LYS cc_start: 0.8842 (mttt) cc_final: 0.8376 (mttt) REVERT: X 72 GLU cc_start: 0.9232 (mt-10) cc_final: 0.8613 (mt-10) REVERT: Y 12 GLN cc_start: 0.9075 (OUTLIER) cc_final: 0.8785 (tm-30) REVERT: Y 47 GLN cc_start: 0.9328 (tp-100) cc_final: 0.9076 (tp-100) REVERT: Z 17 ARG cc_start: 0.8400 (ttm170) cc_final: 0.7907 (ttm170) REVERT: Z 18 PHE cc_start: 0.6789 (OUTLIER) cc_final: 0.5954 (m-80) REVERT: Z 65 ARG cc_start: 0.7168 (mmm160) cc_final: 0.6576 (mmm160) REVERT: a 218 MET cc_start: 0.1788 (mtt) cc_final: 0.0554 (mmm) REVERT: 8 113 MET cc_start: 0.9179 (mmp) cc_final: 0.8833 (mmt) REVERT: 8 250 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7423 (mp0) REVERT: 8 291 GLN cc_start: 0.6431 (OUTLIER) cc_final: 0.5805 (mp10) REVERT: 8 305 PHE cc_start: 0.8533 (p90) cc_final: 0.7740 (p90) REVERT: 8 359 MET cc_start: 0.7734 (pmm) cc_final: 0.7386 (pmm) outliers start: 455 outliers final: 372 residues processed: 1990 average time/residue: 1.3744 time to fit residues: 4699.4081 Evaluate side-chains 2113 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 1715 time to evaluate : 6.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 262 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 166 LYS Chi-restraints excluded: chain d residue 167 VAL Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 80 GLU Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 114 GLU Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 101 ILE Chi-restraints excluded: chain j residue 106 LYS Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 3 GLN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain v residue 9 ARG Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU 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 C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 30 GLU Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 191 ASP Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 80 ARG Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 93 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 73 GLU Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 37 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 GLN Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 22 ASP Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 57 LYS Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 291 GLN Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 1022 optimal weight: 20.0000 chunk 119 optimal weight: 40.0000 chunk 604 optimal weight: 10.0000 chunk 774 optimal weight: 10.0000 chunk 599 optimal weight: 20.0000 chunk 892 optimal weight: 10.0000 chunk 592 optimal weight: 10.0000 chunk 1056 optimal weight: 30.0000 chunk 661 optimal weight: 10.0000 chunk 644 optimal weight: 10.0000 chunk 487 optimal weight: 9.9990 overall best weight: 9.9998 ------------------------------------------------------------------------------- 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** d 97 ASN ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 128 HIS ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 19 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 48 ASN ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN E 25 HIS ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN ** K 17 GLN ** 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 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 40 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8340 moved from start: 0.4557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.109 166337 Z= 0.486 Angle : 0.840 14.673 248429 Z= 0.423 Chirality : 0.045 0.411 31715 Planarity : 0.006 0.071 13631 Dihedral : 23.690 176.657 82212 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 27.67 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.09 % Favored : 87.76 % Rotamer: Outliers : 9.52 % Allowed : 26.33 % Favored : 64.15 % 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: -2.59 (0.10), residues: 6309 helix: -0.72 (0.11), residues: 1909 sheet: -1.79 (0.15), residues: 1071 loop : -2.34 (0.10), residues: 3329 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP P 43 HIS 0.015 0.002 HIS j 80 PHE 0.037 0.003 PHE Z 36 TYR 0.028 0.003 TYR a 208 ARG 0.019 0.001 ARG J 19 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2209 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 1711 time to evaluate : 6.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8832 (t70) cc_final: 0.8607 (t0) REVERT: b 96 LYS cc_start: 0.9218 (tptt) cc_final: 0.8789 (tppt) REVERT: b 131 MET cc_start: 0.8386 (mtm) cc_final: 0.8156 (mtm) REVERT: b 180 MET cc_start: 0.7981 (tpp) cc_final: 0.7729 (mmm) REVERT: b 184 GLU cc_start: 0.8816 (mp0) cc_final: 0.8511 (mp0) REVERT: c 42 ASN cc_start: 0.8788 (m-40) cc_final: 0.8382 (t0) REVERT: c 149 ASN cc_start: 0.8648 (t0) cc_final: 0.8124 (t0) REVERT: c 204 LYS cc_start: 0.9268 (ptpt) cc_final: 0.8936 (ptmm) REVERT: d 24 ASN cc_start: 0.8655 (t0) cc_final: 0.8115 (t0) REVERT: d 139 LYS cc_start: 0.9523 (mmmm) cc_final: 0.9298 (ttpt) REVERT: d 195 GLN cc_start: 0.8881 (mm-40) cc_final: 0.8464 (mm110) REVERT: d 198 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7747 (mt-10) REVERT: e 37 MET cc_start: 0.7931 (mtp) cc_final: 0.7709 (mtp) REVERT: f 59 ASP cc_start: 0.9234 (t0) cc_final: 0.8539 (t0) REVERT: f 68 ARG cc_start: 0.8717 (tmt170) cc_final: 0.8447 (tmm-80) REVERT: f 146 ASP cc_start: 0.9161 (OUTLIER) cc_final: 0.8832 (t70) REVERT: f 162 ARG cc_start: 0.8242 (ptm160) cc_final: 0.7684 (ptm160) REVERT: g 7 ASP cc_start: 0.8681 (t70) cc_final: 0.8434 (t70) REVERT: g 70 GLU cc_start: 0.4198 (tm-30) cc_final: 0.3234 (mm-30) REVERT: g 134 VAL cc_start: 0.7402 (p) cc_final: 0.7063 (t) REVERT: h 1 MET cc_start: 0.8049 (ttp) cc_final: 0.7011 (tmm) REVERT: h 14 GLU cc_start: 0.8788 (tt0) cc_final: 0.8328 (tm-30) REVERT: h 17 GLU cc_start: 0.9158 (tt0) cc_final: 0.8784 (tm-30) REVERT: h 57 ASN cc_start: 0.9012 (p0) cc_final: 0.8587 (p0) REVERT: h 86 MET cc_start: 0.6262 (tpp) cc_final: 0.4686 (tpp) REVERT: i 72 THR cc_start: 0.6497 (m) cc_final: 0.5880 (p) REVERT: i 116 MET cc_start: 0.8388 (mmm) cc_final: 0.7287 (tmm) REVERT: i 124 MET cc_start: 0.8762 (mtm) cc_final: 0.8369 (mmt) REVERT: i 133 ARG cc_start: 0.8400 (ttm170) cc_final: 0.8164 (ttp-170) REVERT: j 37 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7344 (ttt-90) REVERT: j 52 ASP cc_start: 0.8873 (m-30) cc_final: 0.8437 (m-30) REVERT: j 108 MET cc_start: 0.9000 (OUTLIER) cc_final: 0.8543 (mtm) REVERT: j 116 ARG cc_start: 0.8447 (mtm-85) cc_final: 0.7646 (mtm-85) REVERT: j 128 ASN cc_start: 0.8421 (t0) cc_final: 0.8046 (t0) REVERT: k 17 ARG cc_start: 0.7821 (mtp180) cc_final: 0.6869 (mtm110) REVERT: k 29 HIS cc_start: 0.7666 (t-90) cc_final: 0.7269 (t-90) REVERT: k 66 LYS cc_start: 0.9044 (ttpt) cc_final: 0.8608 (ttpp) REVERT: l 125 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8659 (mm) REVERT: l 141 LYS cc_start: 0.9161 (pttm) cc_final: 0.8847 (ptpp) REVERT: m 100 LYS cc_start: 0.8993 (tptt) cc_final: 0.8037 (ttmt) REVERT: n 4 ARG cc_start: 0.8501 (ttm-80) cc_final: 0.8296 (tpp80) REVERT: n 106 ASP cc_start: 0.8713 (p0) cc_final: 0.7632 (p0) REVERT: o 17 LYS cc_start: 0.9216 (mmmm) cc_final: 0.8980 (mmmm) REVERT: o 46 GLU cc_start: 0.7786 (pt0) cc_final: 0.7145 (pm20) REVERT: o 104 GLN cc_start: 0.9218 (tt0) cc_final: 0.8450 (tp40) REVERT: o 115 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7552 (mp) REVERT: o 116 GLN cc_start: 0.7944 (mm-40) cc_final: 0.7461 (mp10) REVERT: p 49 ILE cc_start: 0.8856 (OUTLIER) cc_final: 0.8553 (pp) REVERT: p 64 SER cc_start: 0.8537 (m) cc_final: 0.8161 (t) REVERT: p 111 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7531 (mm-30) REVERT: q 5 ARG cc_start: 0.9012 (OUTLIER) cc_final: 0.8742 (ptt180) REVERT: q 12 ARG cc_start: 0.8296 (tpt170) cc_final: 0.7905 (tpt170) REVERT: q 105 PHE cc_start: 0.7974 (t80) cc_final: 0.7310 (t80) REVERT: q 110 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8243 (mm-30) REVERT: r 79 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.8086 (ptt90) REVERT: r 91 GLN cc_start: 0.8045 (tp-100) cc_final: 0.7098 (tp-100) REVERT: s 48 LYS cc_start: 0.9310 (tttt) cc_final: 0.8806 (ttpt) REVERT: t 6 ARG cc_start: 0.8887 (tpt90) cc_final: 0.8335 (tpp-160) REVERT: t 29 THR cc_start: 0.8815 (m) cc_final: 0.8525 (m) REVERT: t 42 GLU cc_start: 0.8763 (tm-30) cc_final: 0.8432 (tm-30) REVERT: t 68 LYS cc_start: 0.9126 (tppt) cc_final: 0.8726 (tppt) REVERT: t 84 TYR cc_start: 0.8645 (m-80) cc_final: 0.7712 (m-10) REVERT: u 6 ARG cc_start: 0.8260 (ttp80) cc_final: 0.7890 (mtp-110) REVERT: v 53 LYS cc_start: 0.8624 (mttt) cc_final: 0.8156 (mptt) REVERT: w 42 HIS cc_start: 0.8465 (m90) cc_final: 0.8083 (m170) REVERT: x 61 LYS cc_start: 0.7731 (mttt) cc_final: 0.7281 (mttm) REVERT: x 71 ARG cc_start: 0.8773 (ttp-110) cc_final: 0.8107 (mtm-85) REVERT: y 1 MET cc_start: 0.7867 (OUTLIER) cc_final: 0.7250 (tpp) REVERT: y 5 GLU cc_start: 0.8342 (mp0) cc_final: 0.8033 (mp0) REVERT: y 30 MET cc_start: 0.7884 (tmm) cc_final: 0.7317 (tpp) REVERT: z 2 LYS cc_start: 0.9016 (tppt) cc_final: 0.8732 (tppt) REVERT: B 38 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8802 (tt) REVERT: C 38 PHE cc_start: 0.7982 (t80) cc_final: 0.7381 (t80) REVERT: C 45 HIS cc_start: 0.7949 (OUTLIER) cc_final: 0.6803 (t70) REVERT: D 18 PHE cc_start: 0.9365 (t80) cc_final: 0.9155 (t80) REVERT: E 15 LYS cc_start: 0.8472 (tttt) cc_final: 0.8182 (tttm) REVERT: E 42 HIS cc_start: 0.7768 (m90) cc_final: 0.6978 (m-70) REVERT: F 16 ILE cc_start: 0.9104 (OUTLIER) cc_final: 0.8216 (tt) REVERT: G 5 MET cc_start: 0.8521 (mpp) cc_final: 0.8204 (mpp) REVERT: G 8 MET cc_start: 0.6660 (mtt) cc_final: 0.6338 (mtt) REVERT: G 66 ILE cc_start: 0.8536 (mp) cc_final: 0.8225 (tp) REVERT: G 103 TRP cc_start: 0.9196 (t-100) cc_final: 0.8474 (t-100) REVERT: G 139 GLU cc_start: 0.8544 (pt0) cc_final: 0.8268 (pp20) REVERT: G 153 MET cc_start: 0.8319 (ttm) cc_final: 0.8062 (ttm) REVERT: G 185 ILE cc_start: 0.9086 (mm) cc_final: 0.8603 (tp) REVERT: G 212 TYR cc_start: 0.8504 (m-80) cc_final: 0.7487 (m-80) REVERT: H 124 GLU cc_start: 0.9063 (tm-30) cc_final: 0.8696 (tm-30) REVERT: H 125 ARG cc_start: 0.8779 (mmm160) cc_final: 0.8397 (mmm160) REVERT: H 190 THR cc_start: 0.9427 (t) cc_final: 0.9158 (p) REVERT: H 200 TRP cc_start: 0.7655 (m-90) cc_final: 0.7114 (m-90) REVERT: I 97 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9137 (mt) REVERT: I 104 MET cc_start: 0.8565 (mmt) cc_final: 0.8302 (mmp) REVERT: I 123 MET cc_start: 0.6890 (ttm) cc_final: 0.6670 (tpp) REVERT: I 134 TYR cc_start: 0.8163 (t80) cc_final: 0.7282 (t80) REVERT: I 159 GLU cc_start: 0.8633 (mp0) cc_final: 0.8316 (pm20) REVERT: J 11 GLN cc_start: 0.8949 (tt0) cc_final: 0.8738 (tt0) REVERT: J 25 LYS cc_start: 0.9016 (tptt) cc_final: 0.8676 (ttpt) REVERT: J 60 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8068 (tm-30) REVERT: J 70 MET cc_start: 0.7926 (tpp) cc_final: 0.7631 (tpp) REVERT: J 146 MET cc_start: 0.8094 (ttt) cc_final: 0.7781 (ttt) REVERT: J 151 MET cc_start: 0.8811 (tmm) cc_final: 0.8215 (tmm) REVERT: K 3 HIS cc_start: 0.7694 (OUTLIER) cc_final: 0.7439 (m90) REVERT: K 4 TYR cc_start: 0.7789 (m-80) cc_final: 0.7275 (m-10) REVERT: K 46 GLN cc_start: 0.8967 (tp-100) cc_final: 0.8738 (tp-100) REVERT: K 62 MET cc_start: 0.8872 (tpp) cc_final: 0.8227 (mmm) REVERT: K 65 GLU cc_start: 0.8402 (tt0) cc_final: 0.7660 (tm-30) REVERT: L 29 LEU cc_start: 0.9031 (mt) cc_final: 0.8799 (mt) REVERT: L 30 MET cc_start: 0.8693 (tpt) cc_final: 0.8176 (tpp) REVERT: L 77 ARG cc_start: 0.7170 (tpt170) cc_final: 0.6111 (ptm160) REVERT: L 125 ASP cc_start: 0.8685 (p0) cc_final: 0.8244 (t0) REVERT: L 136 LYS cc_start: 0.8088 (mmtt) cc_final: 0.7733 (mmtt) REVERT: M 9 MET cc_start: 0.8489 (tmm) cc_final: 0.8265 (tmm) REVERT: M 17 GLN cc_start: 0.9101 (mm110) cc_final: 0.8698 (mm-40) REVERT: M 20 ASN cc_start: 0.9182 (t0) cc_final: 0.8940 (t0) REVERT: M 42 GLU cc_start: 0.7397 (tp30) cc_final: 0.7093 (tp30) REVERT: M 44 PHE cc_start: 0.8150 (m-80) cc_final: 0.7800 (m-80) REVERT: M 85 TYR cc_start: 0.8768 (m-80) cc_final: 0.8308 (m-80) REVERT: M 98 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8762 (pp) REVERT: M 117 GLN cc_start: 0.9011 (tt0) cc_final: 0.8596 (tm-30) REVERT: M 127 TYR cc_start: 0.8367 (m-80) cc_final: 0.7555 (m-80) REVERT: N 20 ILE cc_start: 0.8714 (tt) cc_final: 0.8327 (tp) REVERT: N 30 ASN cc_start: 0.9249 (OUTLIER) cc_final: 0.9008 (p0) REVERT: N 41 GLU cc_start: 0.7618 (mm-30) cc_final: 0.7333 (mm-30) REVERT: N 60 LEU cc_start: 0.8789 (mm) cc_final: 0.8231 (mt) REVERT: N 84 ARG cc_start: 0.9070 (mmm-85) cc_final: 0.8154 (mtp180) REVERT: N 89 TYR cc_start: 0.7495 (m-80) cc_final: 0.6871 (m-10) REVERT: O 67 ILE cc_start: 0.9001 (mt) cc_final: 0.8674 (mm) REVERT: O 89 ARG cc_start: 0.7299 (OUTLIER) cc_final: 0.7036 (pmt-80) REVERT: P 56 LYS cc_start: 0.8811 (ttpp) cc_final: 0.8279 (tttt) REVERT: P 84 MET cc_start: 0.7961 (ttt) cc_final: 0.7151 (ppp) REVERT: P 106 ILE cc_start: 0.9011 (mm) cc_final: 0.8514 (pt) REVERT: P 118 ASN cc_start: 0.7592 (m110) cc_final: 0.7232 (m110) REVERT: Q 33 CYS cc_start: 0.7502 (t) cc_final: 0.6762 (t) REVERT: R 32 ILE cc_start: 0.9386 (OUTLIER) cc_final: 0.9115 (tp) REVERT: R 72 ILE cc_start: 0.9454 (pt) cc_final: 0.9219 (mm) REVERT: R 77 LYS cc_start: 0.9500 (mptt) cc_final: 0.9232 (tptp) REVERT: R 85 TYR cc_start: 0.8232 (t80) cc_final: 0.7916 (t80) REVERT: R 102 LYS cc_start: 0.8779 (tttt) cc_final: 0.8558 (tttt) REVERT: R 104 ASN cc_start: 0.8220 (t0) cc_final: 0.7367 (t0) REVERT: S 45 LEU cc_start: 0.7394 (tt) cc_final: 0.6822 (mt) REVERT: S 46 LYS cc_start: 0.8010 (pttm) cc_final: 0.7745 (pttm) REVERT: S 72 PHE cc_start: 0.6322 (t80) cc_final: 0.5875 (t80) REVERT: T 19 ASN cc_start: 0.7695 (OUTLIER) cc_final: 0.7382 (t0) REVERT: T 34 GLN cc_start: 0.8634 (OUTLIER) cc_final: 0.7249 (tm-30) REVERT: T 76 ARG cc_start: 0.8869 (ptp90) cc_final: 0.8592 (ptp90) REVERT: U 5 ARG cc_start: 0.7851 (ptt180) cc_final: 0.7536 (ptp-170) REVERT: U 12 LYS cc_start: 0.8270 (ttpp) cc_final: 0.8068 (ttpp) REVERT: U 16 PHE cc_start: 0.8578 (t80) cc_final: 0.8230 (t80) REVERT: U 35 ARG cc_start: 0.8118 (ptm-80) cc_final: 0.7794 (ptp-170) REVERT: U 56 ARG cc_start: 0.8316 (mmm160) cc_final: 0.7831 (mmm160) REVERT: V 16 MET cc_start: 0.7923 (ptm) cc_final: 0.7177 (tmm) REVERT: V 17 GLU cc_start: 0.7854 (tm-30) cc_final: 0.7059 (tm-30) REVERT: V 48 GLU cc_start: 0.7943 (tp30) cc_final: 0.7069 (tm-30) REVERT: W 49 LYS cc_start: 0.8421 (ttpp) cc_final: 0.8173 (ttmt) REVERT: W 59 LYS cc_start: 0.8839 (mttt) cc_final: 0.8348 (mtpt) REVERT: X 14 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8828 (tt) REVERT: X 17 LYS cc_start: 0.8534 (ptpt) cc_final: 0.8249 (pttt) REVERT: X 42 ASN cc_start: 0.8292 (OUTLIER) cc_final: 0.7894 (p0) REVERT: X 43 MET cc_start: 0.8414 (mpp) cc_final: 0.7895 (mpp) REVERT: X 69 LYS cc_start: 0.8890 (mttt) cc_final: 0.8601 (mttt) REVERT: X 72 GLU cc_start: 0.9207 (mt-10) cc_final: 0.8823 (mt-10) REVERT: Y 4 LYS cc_start: 0.8605 (OUTLIER) cc_final: 0.8321 (mmtm) REVERT: Y 47 GLN cc_start: 0.9342 (tp-100) cc_final: 0.9078 (tp-100) REVERT: Y 59 ARG cc_start: 0.8283 (ttm110) cc_final: 0.7914 (ttm110) REVERT: Z 18 PHE cc_start: 0.6684 (OUTLIER) cc_final: 0.5461 (m-80) REVERT: 8 113 MET cc_start: 0.9118 (mmp) cc_final: 0.8787 (mmt) REVERT: 8 250 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7040 (mp0) REVERT: 8 305 PHE cc_start: 0.8615 (p90) cc_final: 0.7852 (p90) outliers start: 498 outliers final: 402 residues processed: 1949 average time/residue: 1.3414 time to fit residues: 4493.2102 Evaluate side-chains 2093 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 1665 time to evaluate : 6.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 167 VAL Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 65 LEU Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 146 ASP Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 80 GLU Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 113 ASP Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 114 GLU Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 44 LYS Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 75 TYR Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 106 LYS Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 64 PHE Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 28 LYS Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 111 GLU Chi-restraints excluded: chain q residue 5 ARG Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 107 VAL 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 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 32 LYS Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 40 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 41 HIS Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 13 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 9 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU 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 C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 51 LYS Chi-restraints excluded: chain F residue 11 CYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 30 GLU Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 80 ARG Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 93 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 3 HIS Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 73 GLU Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 19 ASN Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 37 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 302 HIS Chi-restraints excluded: chain 8 residue 304 LYS Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 653 optimal weight: 10.0000 chunk 421 optimal weight: 4.9990 chunk 630 optimal weight: 10.0000 chunk 318 optimal weight: 8.9990 chunk 207 optimal weight: 2.9990 chunk 204 optimal weight: 1.9990 chunk 671 optimal weight: 8.9990 chunk 719 optimal weight: 10.0000 chunk 522 optimal weight: 2.9990 chunk 98 optimal weight: 10.0000 chunk 830 optimal weight: 3.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 89 ASN ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 97 ASN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 115 GLN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 19 GLN o 29 HIS ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN r 18 GLN ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 58 ASN ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN I 53 GLN ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 17 GLN ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8261 moved from start: 0.4503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 166337 Z= 0.209 Angle : 0.646 13.036 248429 Z= 0.331 Chirality : 0.036 0.401 31715 Planarity : 0.005 0.061 13631 Dihedral : 23.569 175.470 82212 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 19.70 Ramachandran Plot: Outliers : 0.10 % Allowed : 8.86 % Favored : 91.04 % Rotamer: Outliers : 6.67 % Allowed : 29.77 % Favored : 63.56 % 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: -2.31 (0.10), residues: 6309 helix: -0.47 (0.12), residues: 1906 sheet: -1.64 (0.15), residues: 1101 loop : -2.17 (0.10), residues: 3302 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP P 43 HIS 0.011 0.001 HIS T 41 PHE 0.044 0.002 PHE Z 36 TYR 0.042 0.002 TYR g 25 ARG 0.013 0.001 ARG J 19 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2157 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1808 time to evaluate : 6.445 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 65 ASP cc_start: 0.8816 (t70) cc_final: 0.8603 (t0) REVERT: b 96 LYS cc_start: 0.9154 (tptt) cc_final: 0.8699 (tppt) REVERT: b 131 MET cc_start: 0.8269 (mtm) cc_final: 0.7981 (mtm) REVERT: b 190 THR cc_start: 0.8646 (m) cc_final: 0.8132 (p) REVERT: b 257 ARG cc_start: 0.8911 (tpt-90) cc_final: 0.8686 (tpt-90) REVERT: c 42 ASN cc_start: 0.8662 (m-40) cc_final: 0.8325 (t0) REVERT: c 64 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8141 (mt-10) REVERT: c 70 LYS cc_start: 0.9317 (tptt) cc_final: 0.8832 (tmtt) REVERT: c 149 ASN cc_start: 0.8549 (t0) cc_final: 0.8027 (t0) REVERT: c 176 ASP cc_start: 0.7979 (m-30) cc_final: 0.7405 (t0) REVERT: c 204 LYS cc_start: 0.9256 (ptpt) cc_final: 0.8934 (ptmm) REVERT: d 21 ARG cc_start: 0.6900 (ttt90) cc_final: 0.6526 (tpt-90) REVERT: d 24 ASN cc_start: 0.8736 (t0) cc_final: 0.8145 (t0) REVERT: d 122 GLU cc_start: 0.8298 (OUTLIER) cc_final: 0.7617 (pm20) REVERT: d 139 LYS cc_start: 0.9534 (mmmm) cc_final: 0.9331 (ttpt) REVERT: d 195 GLN cc_start: 0.8842 (mm-40) cc_final: 0.8401 (mm110) REVERT: d 198 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7702 (mt-10) REVERT: e 37 MET cc_start: 0.8050 (mtp) cc_final: 0.7720 (mtp) REVERT: f 19 ASN cc_start: 0.8791 (t0) cc_final: 0.8282 (t0) REVERT: f 57 TYR cc_start: 0.7058 (m-80) cc_final: 0.6854 (m-10) REVERT: f 59 ASP cc_start: 0.9143 (t0) cc_final: 0.8462 (t0) REVERT: f 68 ARG cc_start: 0.8630 (tmt170) cc_final: 0.8417 (tmm-80) REVERT: f 146 ASP cc_start: 0.9043 (OUTLIER) cc_final: 0.8759 (t70) REVERT: f 148 ARG cc_start: 0.8872 (ttm-80) cc_final: 0.8473 (ttm-80) REVERT: f 162 ARG cc_start: 0.8117 (ptm160) cc_final: 0.7715 (ptm160) REVERT: f 172 GLU cc_start: 0.8257 (pm20) cc_final: 0.7585 (pm20) REVERT: g 7 ASP cc_start: 0.8809 (t70) cc_final: 0.8497 (t70) REVERT: g 70 GLU cc_start: 0.4157 (tm-30) cc_final: 0.3286 (mm-30) REVERT: g 134 VAL cc_start: 0.7109 (p) cc_final: 0.6733 (t) REVERT: h 1 MET cc_start: 0.8050 (ttp) cc_final: 0.7040 (tmm) REVERT: h 14 GLU cc_start: 0.8715 (tt0) cc_final: 0.8220 (pt0) REVERT: h 17 GLU cc_start: 0.9155 (tt0) cc_final: 0.8783 (tm-30) REVERT: h 57 ASN cc_start: 0.8961 (p0) cc_final: 0.8487 (p0) REVERT: h 86 MET cc_start: 0.6125 (tpp) cc_final: 0.4464 (tpp) REVERT: i 72 THR cc_start: 0.6259 (m) cc_final: 0.5680 (p) REVERT: i 116 MET cc_start: 0.8287 (mmm) cc_final: 0.7146 (tmm) REVERT: i 124 MET cc_start: 0.8844 (mtm) cc_final: 0.8480 (mmt) REVERT: i 133 ARG cc_start: 0.8351 (ttm170) cc_final: 0.7874 (ttp-170) REVERT: j 34 ARG cc_start: 0.8630 (ttt90) cc_final: 0.8034 (tpt-90) REVERT: j 52 ASP cc_start: 0.8867 (m-30) cc_final: 0.8468 (m-30) REVERT: j 80 HIS cc_start: 0.7274 (OUTLIER) cc_final: 0.6106 (t-90) REVERT: j 88 THR cc_start: 0.9111 (m) cc_final: 0.8531 (p) REVERT: j 108 MET cc_start: 0.8898 (OUTLIER) cc_final: 0.8616 (mtm) REVERT: j 128 ASN cc_start: 0.8424 (t0) cc_final: 0.8079 (t0) REVERT: k 3 GLN cc_start: 0.7722 (pt0) cc_final: 0.7504 (pt0) REVERT: k 17 ARG cc_start: 0.7793 (mtp180) cc_final: 0.6933 (mtm110) REVERT: k 29 HIS cc_start: 0.7585 (t-90) cc_final: 0.7173 (t-90) REVERT: k 53 LYS cc_start: 0.8299 (tppt) cc_final: 0.7774 (tmtt) REVERT: k 66 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8614 (ttpt) REVERT: l 141 LYS cc_start: 0.9160 (pttm) cc_final: 0.8840 (ptpp) REVERT: m 100 LYS cc_start: 0.8890 (tptt) cc_final: 0.7946 (ttmt) REVERT: n 106 ASP cc_start: 0.8584 (p0) cc_final: 0.7472 (p0) REVERT: o 46 GLU cc_start: 0.7610 (pt0) cc_final: 0.7112 (pm20) REVERT: o 49 VAL cc_start: 0.8650 (t) cc_final: 0.8293 (t) REVERT: o 85 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8042 (ttpp) REVERT: o 115 LEU cc_start: 0.7912 (OUTLIER) cc_final: 0.7561 (mp) REVERT: o 116 GLN cc_start: 0.7962 (mm-40) cc_final: 0.7478 (mp10) REVERT: p 49 ILE cc_start: 0.8967 (OUTLIER) cc_final: 0.8662 (pp) REVERT: p 64 SER cc_start: 0.8479 (m) cc_final: 0.8142 (t) REVERT: q 105 PHE cc_start: 0.8035 (t80) cc_final: 0.7453 (t80) REVERT: q 110 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8209 (mm-30) REVERT: r 91 GLN cc_start: 0.7893 (tp-100) cc_final: 0.6864 (tp-100) REVERT: s 48 LYS cc_start: 0.9286 (tttt) cc_final: 0.8754 (ttpt) REVERT: s 82 MET cc_start: 0.7534 (mmt) cc_final: 0.7278 (mmt) REVERT: t 6 ARG cc_start: 0.8804 (tpt90) cc_final: 0.8234 (tpp-160) REVERT: t 29 THR cc_start: 0.8762 (m) cc_final: 0.8500 (m) REVERT: t 42 GLU cc_start: 0.8576 (tm-30) cc_final: 0.8258 (tm-30) REVERT: t 52 GLU cc_start: 0.8027 (pp20) cc_final: 0.7631 (pp20) REVERT: t 68 LYS cc_start: 0.9156 (tppt) cc_final: 0.8815 (tppt) REVERT: t 76 ARG cc_start: 0.7769 (ttp80) cc_final: 0.7516 (ttp-110) REVERT: t 84 TYR cc_start: 0.8457 (m-80) cc_final: 0.7791 (m-10) REVERT: u 6 ARG cc_start: 0.8099 (ttp80) cc_final: 0.7830 (mtp-110) REVERT: u 95 PHE cc_start: 0.8570 (m-10) cc_final: 0.8232 (m-10) REVERT: v 17 SER cc_start: 0.8937 (t) cc_final: 0.8701 (t) REVERT: v 53 LYS cc_start: 0.8564 (mttt) cc_final: 0.8045 (mptt) REVERT: w 42 HIS cc_start: 0.8417 (m90) cc_final: 0.8096 (m170) REVERT: x 10 ARG cc_start: 0.8206 (mmm-85) cc_final: 0.7984 (mmm-85) REVERT: x 44 ARG cc_start: 0.8439 (ptt-90) cc_final: 0.8111 (ptp-170) REVERT: x 61 LYS cc_start: 0.7324 (mttt) cc_final: 0.7013 (mttm) REVERT: x 71 ARG cc_start: 0.8712 (ttp-110) cc_final: 0.8151 (mtm-85) REVERT: y 1 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.7379 (tpp) REVERT: y 5 GLU cc_start: 0.8335 (mp0) cc_final: 0.8101 (mp0) REVERT: y 30 MET cc_start: 0.7757 (tmm) cc_final: 0.7378 (tmm) REVERT: z 5 LYS cc_start: 0.8535 (tppt) cc_final: 0.7587 (tppt) REVERT: z 8 GLN cc_start: 0.8294 (tt0) cc_final: 0.7873 (tt0) REVERT: z 53 MET cc_start: 0.8159 (tmm) cc_final: 0.7780 (tmm) REVERT: C 38 PHE cc_start: 0.7814 (t80) cc_final: 0.7151 (t80) REVERT: C 45 HIS cc_start: 0.7763 (OUTLIER) cc_final: 0.6445 (t70) REVERT: D 18 PHE cc_start: 0.9139 (t80) cc_final: 0.8746 (t80) REVERT: D 22 MET cc_start: 0.8845 (mmm) cc_final: 0.7623 (mmm) REVERT: E 15 LYS cc_start: 0.8380 (tttt) cc_final: 0.8171 (tttm) REVERT: E 27 ASN cc_start: 0.9069 (m-40) cc_final: 0.8820 (m-40) REVERT: E 42 HIS cc_start: 0.7630 (m90) cc_final: 0.6862 (m-70) REVERT: F 16 ILE cc_start: 0.9022 (OUTLIER) cc_final: 0.8142 (tt) REVERT: F 19 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7498 (mtt90) REVERT: G 5 MET cc_start: 0.8511 (mpp) cc_final: 0.8198 (mpp) REVERT: G 8 MET cc_start: 0.6813 (mtt) cc_final: 0.6490 (mtt) REVERT: G 26 MET cc_start: 0.7998 (mmm) cc_final: 0.7618 (mmm) REVERT: G 41 ASN cc_start: 0.8900 (OUTLIER) cc_final: 0.7999 (p0) REVERT: G 53 LEU cc_start: 0.8629 (mt) cc_final: 0.8224 (pp) REVERT: G 66 ILE cc_start: 0.8697 (mp) cc_final: 0.8454 (tp) REVERT: G 139 GLU cc_start: 0.8501 (pt0) cc_final: 0.8222 (pp20) REVERT: G 185 ILE cc_start: 0.9019 (mm) cc_final: 0.8683 (tp) REVERT: G 212 TYR cc_start: 0.8449 (m-80) cc_final: 0.7437 (m-80) REVERT: H 124 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8549 (tm-30) REVERT: H 125 ARG cc_start: 0.8675 (mmm160) cc_final: 0.8302 (mmm160) REVERT: H 166 TRP cc_start: 0.8404 (p-90) cc_final: 0.8204 (p-90) REVERT: H 200 TRP cc_start: 0.7601 (m-90) cc_final: 0.7062 (m-90) REVERT: I 97 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9106 (mt) REVERT: I 134 TYR cc_start: 0.7964 (t80) cc_final: 0.7287 (t80) REVERT: I 140 ASP cc_start: 0.8483 (p0) cc_final: 0.8241 (p0) REVERT: I 159 GLU cc_start: 0.8561 (mp0) cc_final: 0.8303 (pm20) REVERT: I 203 TYR cc_start: 0.8934 (m-80) cc_final: 0.8641 (m-80) REVERT: J 25 LYS cc_start: 0.9012 (tptt) cc_final: 0.8688 (ttpt) REVERT: J 70 MET cc_start: 0.7987 (tpp) cc_final: 0.7703 (tpp) REVERT: J 146 MET cc_start: 0.7959 (ttt) cc_final: 0.7673 (ttt) REVERT: J 151 MET cc_start: 0.8807 (tmm) cc_final: 0.8236 (tmm) REVERT: J 155 LYS cc_start: 0.9073 (ptpt) cc_final: 0.8871 (ptpt) REVERT: K 4 TYR cc_start: 0.7754 (m-80) cc_final: 0.7298 (m-10) REVERT: K 46 GLN cc_start: 0.8920 (tp-100) cc_final: 0.8707 (tp-100) REVERT: K 62 MET cc_start: 0.8833 (tpp) cc_final: 0.8275 (mmm) REVERT: L 29 LEU cc_start: 0.9067 (mt) cc_final: 0.8864 (mt) REVERT: L 30 MET cc_start: 0.8513 (tpt) cc_final: 0.7974 (tpt) REVERT: L 75 LYS cc_start: 0.7559 (tppt) cc_final: 0.7320 (ttmt) REVERT: L 77 ARG cc_start: 0.7235 (tpt170) cc_final: 0.6110 (ptm160) REVERT: L 136 LYS cc_start: 0.8189 (mmtt) cc_final: 0.7748 (mmtt) REVERT: M 12 ARG cc_start: 0.7928 (mtt-85) cc_final: 0.7499 (mpt-90) REVERT: M 17 GLN cc_start: 0.8904 (mm110) cc_final: 0.8441 (tp-100) REVERT: M 20 ASN cc_start: 0.9163 (t0) cc_final: 0.8854 (t0) REVERT: M 85 TYR cc_start: 0.8627 (m-80) cc_final: 0.8154 (m-80) REVERT: M 117 GLN cc_start: 0.8996 (tt0) cc_final: 0.8610 (tm-30) REVERT: M 127 TYR cc_start: 0.8178 (m-80) cc_final: 0.7945 (m-80) REVERT: N 20 ILE cc_start: 0.8681 (tt) cc_final: 0.8180 (tp) REVERT: N 29 ILE cc_start: 0.8965 (tt) cc_final: 0.8535 (tp) REVERT: N 41 GLU cc_start: 0.7520 (mm-30) cc_final: 0.7309 (mm-30) REVERT: N 60 LEU cc_start: 0.8552 (mm) cc_final: 0.7658 (mt) REVERT: N 84 ARG cc_start: 0.9080 (mmm-85) cc_final: 0.8333 (mtt180) REVERT: N 89 TYR cc_start: 0.7327 (m-80) cc_final: 0.6732 (m-80) REVERT: O 67 ILE cc_start: 0.9053 (mt) cc_final: 0.8835 (mm) REVERT: O 89 ARG cc_start: 0.7218 (OUTLIER) cc_final: 0.6990 (pmt-80) REVERT: P 35 ASP cc_start: 0.8907 (OUTLIER) cc_final: 0.8556 (p0) REVERT: P 36 ARG cc_start: 0.8103 (ttm-80) cc_final: 0.7612 (mmt180) REVERT: P 37 GLN cc_start: 0.8807 (mm110) cc_final: 0.8102 (tm-30) REVERT: P 56 LYS cc_start: 0.8512 (ttpp) cc_final: 0.8088 (tttm) REVERT: P 84 MET cc_start: 0.7988 (ttt) cc_final: 0.7382 (ppp) REVERT: P 106 ILE cc_start: 0.8945 (mm) cc_final: 0.8321 (pt) REVERT: P 118 ASN cc_start: 0.7541 (m110) cc_final: 0.7088 (m110) REVERT: Q 88 ASP cc_start: 0.8084 (m-30) cc_final: 0.7753 (m-30) REVERT: R 32 ILE cc_start: 0.9354 (OUTLIER) cc_final: 0.9068 (tp) REVERT: R 58 GLU cc_start: 0.8988 (tp30) cc_final: 0.8326 (mm-30) REVERT: R 72 ILE cc_start: 0.9499 (pt) cc_final: 0.9243 (mm) REVERT: R 77 LYS cc_start: 0.9399 (mptt) cc_final: 0.9090 (tptp) REVERT: R 80 MET cc_start: 0.8405 (ttt) cc_final: 0.7914 (tmm) REVERT: R 102 LYS cc_start: 0.8676 (tttt) cc_final: 0.8443 (tttt) REVERT: R 104 ASN cc_start: 0.7782 (t0) cc_final: 0.6799 (t0) REVERT: S 41 TRP cc_start: 0.5890 (t-100) cc_final: 0.5406 (t-100) REVERT: S 45 LEU cc_start: 0.7243 (tt) cc_final: 0.6779 (mt) REVERT: S 46 LYS cc_start: 0.8137 (pttm) cc_final: 0.7875 (pttm) REVERT: S 72 PHE cc_start: 0.6162 (t80) cc_final: 0.5937 (t80) REVERT: S 75 LYS cc_start: 0.8805 (tptp) cc_final: 0.8591 (tptp) REVERT: T 19 ASN cc_start: 0.7220 (t0) cc_final: 0.6694 (t0) REVERT: T 36 ASN cc_start: 0.9186 (p0) cc_final: 0.8965 (p0) REVERT: T 47 LYS cc_start: 0.8964 (mmmm) cc_final: 0.8680 (mttt) REVERT: T 76 ARG cc_start: 0.8775 (ptp90) cc_final: 0.8552 (ptp90) REVERT: U 5 ARG cc_start: 0.7895 (ptt180) cc_final: 0.7520 (ptp-170) REVERT: U 16 PHE cc_start: 0.8471 (t80) cc_final: 0.8195 (t80) REVERT: U 35 ARG cc_start: 0.8068 (ptm-80) cc_final: 0.7758 (ptp-170) REVERT: U 63 GLN cc_start: 0.7192 (mm-40) cc_final: 0.6905 (mp10) REVERT: U 67 ILE cc_start: 0.9295 (mp) cc_final: 0.8946 (tt) REVERT: V 16 MET cc_start: 0.7714 (ptm) cc_final: 0.7067 (tmm) REVERT: V 17 GLU cc_start: 0.7672 (tm-30) cc_final: 0.7034 (tm-30) REVERT: V 48 GLU cc_start: 0.7947 (tp30) cc_final: 0.7193 (tm-30) REVERT: W 49 LYS cc_start: 0.8291 (ttpp) cc_final: 0.7913 (ttmt) REVERT: W 59 LYS cc_start: 0.8774 (mttt) cc_final: 0.8486 (mtmt) REVERT: X 17 LYS cc_start: 0.8581 (ptpt) cc_final: 0.8378 (pttt) REVERT: X 42 ASN cc_start: 0.8181 (OUTLIER) cc_final: 0.7765 (p0) REVERT: X 43 MET cc_start: 0.8479 (mpp) cc_final: 0.7966 (mpp) REVERT: X 69 LYS cc_start: 0.8826 (mttt) cc_final: 0.8299 (mttt) REVERT: X 72 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8596 (mt-10) REVERT: Y 4 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.8124 (mmtm) REVERT: Y 47 GLN cc_start: 0.9296 (tp-100) cc_final: 0.9023 (tp-100) REVERT: Y 59 ARG cc_start: 0.8157 (ttm110) cc_final: 0.7953 (ttm110) REVERT: Z 4 LYS cc_start: 0.8147 (ptmm) cc_final: 0.7812 (ptmm) REVERT: Z 17 ARG cc_start: 0.8629 (ttt180) cc_final: 0.8331 (ttm170) REVERT: Z 18 PHE cc_start: 0.6628 (OUTLIER) cc_final: 0.5797 (m-80) REVERT: Z 65 ARG cc_start: 0.7235 (mmm160) cc_final: 0.6498 (mmm160) REVERT: 8 92 MET cc_start: 0.8921 (OUTLIER) cc_final: 0.8720 (mmt) REVERT: 8 113 MET cc_start: 0.9108 (mmp) cc_final: 0.8777 (mmt) REVERT: 8 215 ILE cc_start: 0.8527 (OUTLIER) cc_final: 0.8259 (mm) REVERT: 8 246 VAL cc_start: 0.8457 (p) cc_final: 0.8164 (t) REVERT: 8 250 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.6916 (tp30) REVERT: 8 292 VAL cc_start: 0.9130 (p) cc_final: 0.8834 (t) outliers start: 349 outliers final: 279 residues processed: 1966 average time/residue: 1.3515 time to fit residues: 4554.6022 Evaluate side-chains 2027 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1728 time to evaluate : 6.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 146 ASP Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 80 GLU Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain h residue 114 GLU Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 3 GLN Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 9 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 11 CYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 80 ARG Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 2 LYS Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 92 MET Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 215 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 302 HIS Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 960 optimal weight: 10.0000 chunk 1012 optimal weight: 30.0000 chunk 923 optimal weight: 10.0000 chunk 984 optimal weight: 10.0000 chunk 1011 optimal weight: 10.0000 chunk 592 optimal weight: 10.0000 chunk 428 optimal weight: 7.9990 chunk 772 optimal weight: 10.0000 chunk 302 optimal weight: 8.9990 chunk 889 optimal weight: 10.0000 chunk 931 optimal weight: 10.0000 overall best weight: 9.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 97 ASN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 11 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 48 ASN ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 40 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.4727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.103 166337 Z= 0.463 Angle : 0.819 16.821 248429 Z= 0.411 Chirality : 0.044 0.392 31715 Planarity : 0.006 0.099 13631 Dihedral : 23.638 175.523 82212 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 26.83 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.49 % Favored : 88.40 % Rotamer: Outliers : 7.11 % Allowed : 29.54 % Favored : 63.35 % 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: -2.47 (0.10), residues: 6309 helix: -0.64 (0.11), residues: 1901 sheet: -1.64 (0.15), residues: 1077 loop : -2.28 (0.10), residues: 3331 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP P 43 HIS 0.038 0.002 HIS G 93 PHE 0.050 0.003 PHE J 30 TYR 0.029 0.003 TYR b 61 ARG 0.014 0.001 ARG J 28 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2077 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1705 time to evaluate : 6.507 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 65 ASP cc_start: 0.8824 (t70) cc_final: 0.8615 (t0) REVERT: b 96 LYS cc_start: 0.9191 (tptt) cc_final: 0.8803 (tppt) REVERT: b 131 MET cc_start: 0.8418 (mtm) cc_final: 0.8070 (mtm) REVERT: b 144 GLU cc_start: 0.7579 (mp0) cc_final: 0.7351 (mp0) REVERT: b 156 SER cc_start: 0.9462 (m) cc_final: 0.8972 (p) REVERT: c 42 ASN cc_start: 0.8753 (m-40) cc_final: 0.8365 (t0) REVERT: c 149 ASN cc_start: 0.8651 (t0) cc_final: 0.8118 (t0) REVERT: c 204 LYS cc_start: 0.9270 (ptpt) cc_final: 0.8950 (ptmm) REVERT: d 24 ASN cc_start: 0.8683 (t0) cc_final: 0.8136 (t0) REVERT: d 139 LYS cc_start: 0.9533 (mmmm) cc_final: 0.9323 (ttpt) REVERT: d 195 GLN cc_start: 0.8876 (mm-40) cc_final: 0.8229 (mm110) REVERT: d 198 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7558 (mt-10) REVERT: e 37 MET cc_start: 0.7897 (mtp) cc_final: 0.7639 (mtp) REVERT: f 19 ASN cc_start: 0.8777 (t0) cc_final: 0.8252 (t0) REVERT: f 59 ASP cc_start: 0.9223 (t0) cc_final: 0.8499 (t0) REVERT: f 68 ARG cc_start: 0.8648 (tmt170) cc_final: 0.8417 (tmm-80) REVERT: f 146 ASP cc_start: 0.9136 (OUTLIER) cc_final: 0.8844 (t70) REVERT: f 162 ARG cc_start: 0.8225 (ptm160) cc_final: 0.7673 (ptm160) REVERT: f 172 GLU cc_start: 0.8186 (pm20) cc_final: 0.7520 (pm20) REVERT: g 7 ASP cc_start: 0.8721 (t70) cc_final: 0.8495 (t70) REVERT: g 70 GLU cc_start: 0.3712 (tm-30) cc_final: 0.2722 (mm-30) REVERT: g 134 VAL cc_start: 0.7275 (p) cc_final: 0.6944 (t) REVERT: h 1 MET cc_start: 0.8054 (ttp) cc_final: 0.7006 (tmm) REVERT: h 14 GLU cc_start: 0.8804 (tt0) cc_final: 0.8364 (tm-30) REVERT: h 17 GLU cc_start: 0.9112 (tt0) cc_final: 0.8746 (tm-30) REVERT: h 57 ASN cc_start: 0.8960 (p0) cc_final: 0.8554 (p0) REVERT: h 86 MET cc_start: 0.6199 (tpp) cc_final: 0.4596 (tpp) REVERT: i 72 THR cc_start: 0.6546 (m) cc_final: 0.5956 (p) REVERT: i 116 MET cc_start: 0.8406 (mmm) cc_final: 0.7258 (tmm) REVERT: i 124 MET cc_start: 0.8791 (mtm) cc_final: 0.8465 (mmt) REVERT: i 126 ARG cc_start: 0.9193 (ptp-170) cc_final: 0.8701 (mtm110) REVERT: i 133 ARG cc_start: 0.8482 (ttm170) cc_final: 0.8242 (ttp-170) REVERT: j 34 ARG cc_start: 0.8660 (ttt90) cc_final: 0.8176 (tpt-90) REVERT: j 108 MET cc_start: 0.8973 (OUTLIER) cc_final: 0.8497 (mtm) REVERT: j 128 ASN cc_start: 0.8396 (t0) cc_final: 0.8088 (t0) REVERT: k 3 GLN cc_start: 0.7984 (pt0) cc_final: 0.7778 (pt0) REVERT: k 29 HIS cc_start: 0.7641 (t-90) cc_final: 0.7339 (t-90) REVERT: k 66 LYS cc_start: 0.9011 (ttpt) cc_final: 0.8626 (ttpp) REVERT: l 48 ARG cc_start: 0.8481 (mtm110) cc_final: 0.8196 (ptp-110) REVERT: l 125 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8628 (mm) REVERT: l 141 LYS cc_start: 0.9194 (pttm) cc_final: 0.8860 (ptpp) REVERT: m 100 LYS cc_start: 0.8979 (tptt) cc_final: 0.8025 (ttmt) REVERT: m 104 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6671 (mt-10) REVERT: n 106 ASP cc_start: 0.8757 (p0) cc_final: 0.7647 (p0) REVERT: o 3 LYS cc_start: 0.9209 (mmtt) cc_final: 0.8905 (mmtt) REVERT: o 46 GLU cc_start: 0.7518 (pt0) cc_final: 0.7105 (pm20) REVERT: o 49 VAL cc_start: 0.8712 (t) cc_final: 0.8339 (t) REVERT: o 85 LYS cc_start: 0.8581 (mmtt) cc_final: 0.8086 (ttpp) REVERT: o 104 GLN cc_start: 0.9073 (tt0) cc_final: 0.8327 (tp40) REVERT: o 115 LEU cc_start: 0.7960 (OUTLIER) cc_final: 0.7531 (mp) REVERT: o 116 GLN cc_start: 0.8058 (mm-40) cc_final: 0.7578 (mp10) REVERT: p 49 ILE cc_start: 0.9020 (OUTLIER) cc_final: 0.8705 (pp) REVERT: p 64 SER cc_start: 0.8493 (m) cc_final: 0.8178 (t) REVERT: q 12 ARG cc_start: 0.8248 (tpt170) cc_final: 0.7910 (tpt170) REVERT: q 96 ASP cc_start: 0.8206 (m-30) cc_final: 0.7926 (p0) REVERT: q 105 PHE cc_start: 0.7971 (t80) cc_final: 0.7327 (t80) REVERT: q 110 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8261 (mm-30) REVERT: r 91 GLN cc_start: 0.8082 (tp-100) cc_final: 0.7097 (tp-100) REVERT: s 48 LYS cc_start: 0.9320 (tttt) cc_final: 0.8783 (ttpt) REVERT: t 6 ARG cc_start: 0.8886 (tpt90) cc_final: 0.8338 (tpp-160) REVERT: t 29 THR cc_start: 0.8777 (m) cc_final: 0.8522 (m) REVERT: t 68 LYS cc_start: 0.9149 (tppt) cc_final: 0.8810 (tppt) REVERT: t 84 TYR cc_start: 0.8594 (m-80) cc_final: 0.7632 (m-10) REVERT: u 6 ARG cc_start: 0.8212 (ttp80) cc_final: 0.7915 (mtp-110) REVERT: u 95 PHE cc_start: 0.8771 (m-10) cc_final: 0.8439 (m-10) REVERT: v 44 HIS cc_start: 0.8737 (t-170) cc_final: 0.8526 (t-170) REVERT: v 53 LYS cc_start: 0.8680 (mttt) cc_final: 0.8133 (mptt) REVERT: w 42 HIS cc_start: 0.8457 (m90) cc_final: 0.8081 (m170) REVERT: x 10 ARG cc_start: 0.8398 (mmm-85) cc_final: 0.8139 (mmm-85) REVERT: x 53 LYS cc_start: 0.8712 (tttp) cc_final: 0.8505 (tttm) REVERT: x 61 LYS cc_start: 0.7681 (mttt) cc_final: 0.7218 (mttm) REVERT: x 71 ARG cc_start: 0.8822 (ttp-110) cc_final: 0.8136 (mtm-85) REVERT: y 1 MET cc_start: 0.7810 (OUTLIER) cc_final: 0.7243 (tpp) REVERT: y 5 GLU cc_start: 0.8438 (mp0) cc_final: 0.8192 (mp0) REVERT: y 30 MET cc_start: 0.7824 (tmm) cc_final: 0.7415 (tmm) REVERT: y 31 GLN cc_start: 0.7998 (tm-30) cc_final: 0.7244 (tm-30) REVERT: y 55 THR cc_start: 0.8635 (OUTLIER) cc_final: 0.8263 (p) REVERT: z 53 MET cc_start: 0.8147 (tmm) cc_final: 0.7644 (tmm) REVERT: B 48 TYR cc_start: 0.7141 (t80) cc_final: 0.6441 (t80) REVERT: C 38 PHE cc_start: 0.7922 (t80) cc_final: 0.7587 (t80) REVERT: E 15 LYS cc_start: 0.8392 (tttt) cc_final: 0.8170 (tttm) REVERT: E 27 ASN cc_start: 0.9238 (m-40) cc_final: 0.8816 (m-40) REVERT: E 42 HIS cc_start: 0.7931 (m90) cc_final: 0.7123 (m-70) REVERT: F 16 ILE cc_start: 0.9109 (OUTLIER) cc_final: 0.8272 (tt) REVERT: F 24 ARG cc_start: 0.8670 (mmt90) cc_final: 0.8420 (mmt90) REVERT: G 5 MET cc_start: 0.8476 (mpp) cc_final: 0.8162 (mpp) REVERT: G 8 MET cc_start: 0.6686 (mtt) cc_final: 0.6339 (mtt) REVERT: G 66 ILE cc_start: 0.8544 (mp) cc_final: 0.8234 (tp) REVERT: G 139 GLU cc_start: 0.8509 (pt0) cc_final: 0.8261 (pp20) REVERT: G 185 ILE cc_start: 0.9045 (mm) cc_final: 0.8670 (tp) REVERT: G 212 TYR cc_start: 0.8484 (m-80) cc_final: 0.7491 (m-80) REVERT: H 124 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8651 (tm-30) REVERT: H 125 ARG cc_start: 0.8732 (mmm160) cc_final: 0.8300 (mmm160) REVERT: H 146 LYS cc_start: 0.8121 (mttp) cc_final: 0.7780 (mttp) REVERT: H 200 TRP cc_start: 0.7638 (m-90) cc_final: 0.7102 (m-90) REVERT: I 47 LEU cc_start: 0.8488 (mt) cc_final: 0.8120 (pp) REVERT: I 97 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.8994 (mt) REVERT: I 103 ARG cc_start: 0.8856 (mmt180) cc_final: 0.8476 (mmt90) REVERT: I 104 MET cc_start: 0.8661 (mmt) cc_final: 0.8283 (tpp) REVERT: I 134 TYR cc_start: 0.8143 (t80) cc_final: 0.7413 (t80) REVERT: I 140 ASP cc_start: 0.8521 (p0) cc_final: 0.8302 (p0) REVERT: J 25 LYS cc_start: 0.9013 (tptt) cc_final: 0.8674 (ttpt) REVERT: J 44 ARG cc_start: 0.7484 (mmm-85) cc_final: 0.7158 (mmm-85) REVERT: J 70 MET cc_start: 0.8001 (tpp) cc_final: 0.7700 (tpp) REVERT: J 81 GLN cc_start: 0.8743 (mm-40) cc_final: 0.7533 (mm-40) REVERT: J 146 MET cc_start: 0.8122 (ttt) cc_final: 0.7644 (ttt) REVERT: J 151 MET cc_start: 0.8855 (tmm) cc_final: 0.8270 (tmm) REVERT: K 4 TYR cc_start: 0.7875 (m-80) cc_final: 0.7453 (m-10) REVERT: K 23 GLU cc_start: 0.8859 (pp20) cc_final: 0.8548 (pp20) REVERT: K 46 GLN cc_start: 0.8953 (tp-100) cc_final: 0.8715 (tp-100) REVERT: L 29 LEU cc_start: 0.9080 (mt) cc_final: 0.8856 (mt) REVERT: L 30 MET cc_start: 0.8726 (tpt) cc_final: 0.8202 (tpt) REVERT: L 77 ARG cc_start: 0.7187 (tpt170) cc_final: 0.6180 (ptm160) REVERT: L 136 LYS cc_start: 0.8190 (mmtt) cc_final: 0.7824 (mmtt) REVERT: M 17 GLN cc_start: 0.9080 (mm110) cc_final: 0.8698 (mm-40) REVERT: M 20 ASN cc_start: 0.9181 (t0) cc_final: 0.8895 (t0) REVERT: M 85 TYR cc_start: 0.8750 (m-80) cc_final: 0.8240 (m-80) REVERT: M 117 GLN cc_start: 0.9059 (tt0) cc_final: 0.8634 (tm-30) REVERT: M 127 TYR cc_start: 0.8320 (m-80) cc_final: 0.8016 (m-80) REVERT: N 20 ILE cc_start: 0.8737 (tt) cc_final: 0.8287 (tp) REVERT: N 41 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7554 (mm-30) REVERT: N 49 GLN cc_start: 0.8801 (mt0) cc_final: 0.8319 (mm110) REVERT: N 84 ARG cc_start: 0.9085 (mmm-85) cc_final: 0.8332 (mtt180) REVERT: N 89 TYR cc_start: 0.7612 (m-80) cc_final: 0.6868 (m-80) REVERT: O 67 ILE cc_start: 0.8989 (mt) cc_final: 0.8696 (mm) REVERT: O 89 ARG cc_start: 0.7177 (OUTLIER) cc_final: 0.6923 (pmt-80) REVERT: P 36 ARG cc_start: 0.8165 (ttm-80) cc_final: 0.7631 (mmt180) REVERT: P 37 GLN cc_start: 0.8705 (mm110) cc_final: 0.8032 (tm-30) REVERT: P 84 MET cc_start: 0.8078 (ttt) cc_final: 0.7230 (ppp) REVERT: P 106 ILE cc_start: 0.8950 (mm) cc_final: 0.8420 (pt) REVERT: P 118 ASN cc_start: 0.7574 (m110) cc_final: 0.7211 (m110) REVERT: Q 33 CYS cc_start: 0.8013 (t) cc_final: 0.7365 (t) REVERT: R 32 ILE cc_start: 0.9388 (OUTLIER) cc_final: 0.9113 (tp) REVERT: R 58 GLU cc_start: 0.9030 (tp30) cc_final: 0.8354 (mm-30) REVERT: R 72 ILE cc_start: 0.9506 (pt) cc_final: 0.9202 (mm) REVERT: R 77 LYS cc_start: 0.9444 (mptt) cc_final: 0.9144 (tptp) REVERT: R 80 MET cc_start: 0.8556 (ttt) cc_final: 0.7998 (tmm) REVERT: R 85 TYR cc_start: 0.8234 (t80) cc_final: 0.7932 (t80) REVERT: R 104 ASN cc_start: 0.8147 (t0) cc_final: 0.7301 (t0) REVERT: R 106 ARG cc_start: 0.9026 (tpp-160) cc_final: 0.8733 (tpp-160) REVERT: S 72 PHE cc_start: 0.6187 (t80) cc_final: 0.5731 (t80) REVERT: T 16 ARG cc_start: 0.7307 (mmp80) cc_final: 0.7090 (mmp80) REVERT: T 19 ASN cc_start: 0.7289 (t0) cc_final: 0.7028 (t0) REVERT: T 47 LYS cc_start: 0.8997 (mmmm) cc_final: 0.8432 (mttt) REVERT: U 5 ARG cc_start: 0.7984 (ptt180) cc_final: 0.7588 (ptp-170) REVERT: U 16 PHE cc_start: 0.8491 (t80) cc_final: 0.8112 (t80) REVERT: U 17 TYR cc_start: 0.8183 (m-80) cc_final: 0.7896 (m-80) REVERT: U 35 ARG cc_start: 0.8112 (ptm-80) cc_final: 0.7772 (ptp-170) REVERT: U 39 PHE cc_start: 0.7776 (t80) cc_final: 0.7234 (t80) REVERT: U 56 ARG cc_start: 0.8297 (mmm160) cc_final: 0.7810 (mmm160) REVERT: U 67 ILE cc_start: 0.9355 (mp) cc_final: 0.9020 (tt) REVERT: V 16 MET cc_start: 0.7883 (ptm) cc_final: 0.7093 (tmm) REVERT: V 17 GLU cc_start: 0.7792 (tm-30) cc_final: 0.6985 (tm-30) REVERT: V 48 GLU cc_start: 0.7855 (tp30) cc_final: 0.7024 (tm-30) REVERT: W 49 LYS cc_start: 0.8384 (ttpp) cc_final: 0.8139 (ttmt) REVERT: W 59 LYS cc_start: 0.8843 (mttt) cc_final: 0.8364 (mtpt) REVERT: X 13 HIS cc_start: 0.8407 (p-80) cc_final: 0.8140 (p-80) REVERT: X 17 LYS cc_start: 0.8615 (ptpt) cc_final: 0.8415 (pttt) REVERT: X 42 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.7832 (p0) REVERT: X 43 MET cc_start: 0.8439 (mpp) cc_final: 0.7924 (mpp) REVERT: X 69 LYS cc_start: 0.8843 (mttt) cc_final: 0.8390 (mttt) REVERT: X 72 GLU cc_start: 0.9221 (mt-10) cc_final: 0.8616 (mt-10) REVERT: Y 4 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.8061 (mmtm) REVERT: Y 42 ASP cc_start: 0.8874 (t70) cc_final: 0.8610 (p0) REVERT: Y 47 GLN cc_start: 0.9329 (tp-100) cc_final: 0.9071 (tp-100) REVERT: Z 17 ARG cc_start: 0.8653 (ttt180) cc_final: 0.8240 (ttm170) REVERT: Z 18 PHE cc_start: 0.6544 (OUTLIER) cc_final: 0.5400 (m-80) REVERT: 8 57 LYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8391 (ptpp) REVERT: 8 113 MET cc_start: 0.9020 (mmp) cc_final: 0.8691 (mmt) REVERT: 8 156 GLU cc_start: 0.9453 (pp20) cc_final: 0.9195 (pp20) REVERT: 8 215 ILE cc_start: 0.8663 (OUTLIER) cc_final: 0.8269 (mm) REVERT: 8 250 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7167 (mp0) REVERT: 8 253 LYS cc_start: 0.7156 (mppt) cc_final: 0.6779 (mmmt) REVERT: 8 292 VAL cc_start: 0.9130 (p) cc_final: 0.8865 (t) REVERT: 8 305 PHE cc_start: 0.8630 (p90) cc_final: 0.7867 (p90) outliers start: 372 outliers final: 327 residues processed: 1878 average time/residue: 1.4667 time to fit residues: 4777.2807 Evaluate side-chains 2024 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1680 time to evaluate : 6.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 81 GLU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 145 MET Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 94 GLN Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 175 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 80 GLU Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 114 GLU Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 101 ILE Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 74 THR Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 3 GLN Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 41 HIS Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain F residue 11 CYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 80 ARG Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 41 ILE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 102 TRP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 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 N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 91 ARG Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain R residue 112 ARG Chi-restraints excluded: chain S residue 2 LYS Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 57 LYS Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 166 ASP Chi-restraints excluded: chain 8 residue 207 ILE Chi-restraints excluded: chain 8 residue 215 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 245 ILE Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 302 HIS Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 980 optimal weight: 10.0000 chunk 646 optimal weight: 10.0000 chunk 1040 optimal weight: 20.0000 chunk 635 optimal weight: 10.0000 chunk 493 optimal weight: 6.9990 chunk 723 optimal weight: 10.0000 chunk 1091 optimal weight: 0.1980 chunk 1004 optimal weight: 6.9990 chunk 869 optimal weight: 10.0000 chunk 90 optimal weight: 30.0000 chunk 671 optimal weight: 8.9990 overall best weight: 6.6390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 38 GLN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.4771 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 166337 Z= 0.336 Angle : 0.729 16.638 248429 Z= 0.370 Chirality : 0.040 0.393 31715 Planarity : 0.006 0.102 13631 Dihedral : 23.661 177.237 82212 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 23.74 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.33 % Favored : 89.57 % Rotamer: Outliers : 6.78 % Allowed : 30.15 % Favored : 63.06 % 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: -2.41 (0.10), residues: 6309 helix: -0.62 (0.11), residues: 1917 sheet: -1.61 (0.15), residues: 1083 loop : -2.23 (0.10), residues: 3309 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP P 43 HIS 0.028 0.002 HIS G 93 PHE 0.044 0.002 PHE Z 36 TYR 0.026 0.002 TYR b 61 ARG 0.014 0.001 ARG J 28 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12618 Ramachandran restraints generated. 6309 Oldfield, 0 Emsley, 6309 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2098 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1743 time to evaluate : 6.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8813 (t70) cc_final: 0.8593 (t0) REVERT: b 96 LYS cc_start: 0.9172 (tptt) cc_final: 0.8768 (tppt) REVERT: b 131 MET cc_start: 0.8353 (mtm) cc_final: 0.7971 (mtm) REVERT: b 144 GLU cc_start: 0.7637 (mp0) cc_final: 0.7412 (mp0) REVERT: b 156 SER cc_start: 0.9441 (m) cc_final: 0.8950 (p) REVERT: c 42 ASN cc_start: 0.8715 (m-40) cc_final: 0.8346 (t0) REVERT: c 64 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8222 (mt-10) REVERT: c 149 ASN cc_start: 0.8587 (t0) cc_final: 0.8066 (t0) REVERT: c 204 LYS cc_start: 0.9256 (ptpt) cc_final: 0.8936 (ptmm) REVERT: d 21 ARG cc_start: 0.6956 (ttt90) cc_final: 0.6512 (tpt-90) REVERT: d 24 ASN cc_start: 0.8571 (t0) cc_final: 0.7991 (t0) REVERT: d 122 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.7603 (pm20) REVERT: d 139 LYS cc_start: 0.9527 (mmmm) cc_final: 0.9320 (ttpt) REVERT: d 195 GLN cc_start: 0.8867 (mm-40) cc_final: 0.8218 (mm110) REVERT: d 198 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7536 (mt-10) REVERT: e 37 MET cc_start: 0.8064 (mtp) cc_final: 0.7763 (mtp) REVERT: e 127 TYR cc_start: 0.8500 (t80) cc_final: 0.8204 (t80) REVERT: f 19 ASN cc_start: 0.8791 (t0) cc_final: 0.8265 (t0) REVERT: f 59 ASP cc_start: 0.9190 (t0) cc_final: 0.8471 (t0) REVERT: f 68 ARG cc_start: 0.8647 (tmt170) cc_final: 0.8408 (tmm-80) REVERT: f 146 ASP cc_start: 0.9085 (OUTLIER) cc_final: 0.8804 (t70) REVERT: f 148 ARG cc_start: 0.8921 (ttm-80) cc_final: 0.8391 (ttm-80) REVERT: f 162 ARG cc_start: 0.8172 (ptm160) cc_final: 0.7630 (ptm160) REVERT: f 172 GLU cc_start: 0.8166 (pm20) cc_final: 0.7507 (pm20) REVERT: g 7 ASP cc_start: 0.8896 (t70) cc_final: 0.8570 (t70) REVERT: g 70 GLU cc_start: 0.3620 (tm-30) cc_final: 0.3087 (mt-10) REVERT: g 134 VAL cc_start: 0.7322 (p) cc_final: 0.7037 (t) REVERT: h 14 GLU cc_start: 0.8790 (tt0) cc_final: 0.8380 (tm-30) REVERT: h 17 GLU cc_start: 0.9123 (tt0) cc_final: 0.8758 (tm-30) REVERT: h 57 ASN cc_start: 0.8944 (p0) cc_final: 0.8554 (p0) REVERT: h 86 MET cc_start: 0.6034 (tpp) cc_final: 0.4334 (tpp) REVERT: i 72 THR cc_start: 0.6598 (m) cc_final: 0.6017 (p) REVERT: i 116 MET cc_start: 0.8411 (OUTLIER) cc_final: 0.7293 (tmm) REVERT: i 124 MET cc_start: 0.8721 (mtm) cc_final: 0.8476 (mmt) REVERT: i 126 ARG cc_start: 0.9175 (ptp-170) cc_final: 0.8733 (mtm110) REVERT: i 133 ARG cc_start: 0.8482 (ttm170) cc_final: 0.8254 (ttp-170) REVERT: j 34 ARG cc_start: 0.8635 (ttt90) cc_final: 0.7952 (tpt-90) REVERT: j 37 ARG cc_start: 0.8235 (OUTLIER) cc_final: 0.7269 (ttt-90) REVERT: j 52 ASP cc_start: 0.8883 (m-30) cc_final: 0.8474 (m-30) REVERT: j 88 THR cc_start: 0.9141 (m) cc_final: 0.8568 (p) REVERT: j 108 MET cc_start: 0.8942 (OUTLIER) cc_final: 0.8511 (mtm) REVERT: j 128 ASN cc_start: 0.8389 (t0) cc_final: 0.8072 (t0) REVERT: k 17 ARG cc_start: 0.7804 (mtp180) cc_final: 0.6877 (mtm110) REVERT: k 29 HIS cc_start: 0.7613 (t-90) cc_final: 0.7304 (t-90) REVERT: k 66 LYS cc_start: 0.9075 (ttpt) cc_final: 0.8576 (ttpt) REVERT: l 125 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8563 (mm) REVERT: l 141 LYS cc_start: 0.9184 (pttm) cc_final: 0.8859 (ptpp) REVERT: m 100 LYS cc_start: 0.8948 (tptt) cc_final: 0.8006 (ttmt) REVERT: n 106 ASP cc_start: 0.8682 (p0) cc_final: 0.7586 (p0) REVERT: o 46 GLU cc_start: 0.7651 (pt0) cc_final: 0.7103 (pm20) REVERT: o 115 LEU cc_start: 0.7970 (OUTLIER) cc_final: 0.7565 (mp) REVERT: o 116 GLN cc_start: 0.7945 (mm-40) cc_final: 0.7434 (mp10) REVERT: p 49 ILE cc_start: 0.9063 (OUTLIER) cc_final: 0.8742 (pp) REVERT: p 64 SER cc_start: 0.8438 (m) cc_final: 0.8150 (t) REVERT: q 12 ARG cc_start: 0.8215 (tpt170) cc_final: 0.7869 (tpt170) REVERT: q 93 ILE cc_start: 0.9463 (mm) cc_final: 0.9028 (pt) REVERT: q 96 ASP cc_start: 0.8475 (m-30) cc_final: 0.8022 (p0) REVERT: q 105 PHE cc_start: 0.7991 (t80) cc_final: 0.7396 (t80) REVERT: q 110 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8222 (mm-30) REVERT: r 91 GLN cc_start: 0.8036 (tp-100) cc_final: 0.7026 (tp-100) REVERT: s 48 LYS cc_start: 0.9312 (tttt) cc_final: 0.8811 (ttpt) REVERT: t 6 ARG cc_start: 0.8854 (tpt90) cc_final: 0.8335 (tpp-160) REVERT: t 29 THR cc_start: 0.8671 (m) cc_final: 0.8413 (m) REVERT: t 42 GLU cc_start: 0.8708 (tm-30) cc_final: 0.8315 (tm-30) REVERT: t 68 LYS cc_start: 0.9137 (tppt) cc_final: 0.8777 (tppt) REVERT: t 76 ARG cc_start: 0.7851 (ttp80) cc_final: 0.7537 (ttp-110) REVERT: t 84 TYR cc_start: 0.8512 (m-80) cc_final: 0.7676 (m-10) REVERT: u 6 ARG cc_start: 0.8111 (ttp80) cc_final: 0.7831 (mtp-110) REVERT: u 95 PHE cc_start: 0.8679 (m-10) cc_final: 0.8359 (m-10) REVERT: v 17 SER cc_start: 0.9055 (t) cc_final: 0.8834 (t) REVERT: v 53 LYS cc_start: 0.8698 (mttt) cc_final: 0.8209 (mptt) REVERT: w 42 HIS cc_start: 0.8426 (m90) cc_final: 0.8029 (m170) REVERT: x 10 ARG cc_start: 0.8330 (mmm-85) cc_final: 0.8080 (mmm-85) REVERT: x 61 LYS cc_start: 0.7647 (mttt) cc_final: 0.7121 (mttm) REVERT: x 71 ARG cc_start: 0.8805 (ttp-110) cc_final: 0.8097 (mtm-85) REVERT: y 1 MET cc_start: 0.7830 (OUTLIER) cc_final: 0.7243 (tpp) REVERT: y 5 GLU cc_start: 0.8438 (mp0) cc_final: 0.8176 (mp0) REVERT: y 7 ARG cc_start: 0.8711 (ptp90) cc_final: 0.8505 (ptp90) REVERT: y 30 MET cc_start: 0.7826 (tmm) cc_final: 0.7424 (tmm) REVERT: y 31 GLN cc_start: 0.7918 (tm-30) cc_final: 0.7226 (tm-30) REVERT: z 3 THR cc_start: 0.7725 (p) cc_final: 0.7441 (t) REVERT: z 8 GLN cc_start: 0.8437 (tt0) cc_final: 0.7985 (tt0) REVERT: z 53 MET cc_start: 0.8121 (tmm) cc_final: 0.7630 (tmm) REVERT: C 38 PHE cc_start: 0.7892 (t80) cc_final: 0.7265 (t80) REVERT: C 45 HIS cc_start: 0.7896 (OUTLIER) cc_final: 0.6599 (t70) REVERT: D 1 MET cc_start: 0.7637 (mmt) cc_final: 0.7359 (mmt) REVERT: D 22 MET cc_start: 0.8814 (mmm) cc_final: 0.7966 (mmm) REVERT: E 15 LYS cc_start: 0.8365 (tttt) cc_final: 0.8081 (tttm) REVERT: E 42 HIS cc_start: 0.7863 (m90) cc_final: 0.7066 (m-70) REVERT: F 16 ILE cc_start: 0.9099 (OUTLIER) cc_final: 0.8263 (tt) REVERT: F 19 ARG cc_start: 0.7701 (mtt90) cc_final: 0.7319 (mtt90) REVERT: G 5 MET cc_start: 0.8497 (mpp) cc_final: 0.8214 (mpp) REVERT: G 8 MET cc_start: 0.6662 (mtt) cc_final: 0.6307 (mtt) REVERT: G 26 MET cc_start: 0.8353 (mmm) cc_final: 0.7984 (mmm) REVERT: G 41 ASN cc_start: 0.8954 (OUTLIER) cc_final: 0.8359 (p0) REVERT: G 53 LEU cc_start: 0.8663 (mt) cc_final: 0.8221 (pp) REVERT: G 56 LEU cc_start: 0.9232 (mt) cc_final: 0.8856 (tt) REVERT: G 66 ILE cc_start: 0.8611 (mp) cc_final: 0.8361 (tp) REVERT: G 103 TRP cc_start: 0.9266 (t-100) cc_final: 0.8826 (t-100) REVERT: G 153 MET cc_start: 0.8029 (ttt) cc_final: 0.7557 (tmm) REVERT: G 185 ILE cc_start: 0.9025 (mm) cc_final: 0.8689 (tp) REVERT: G 212 TYR cc_start: 0.8455 (m-80) cc_final: 0.7447 (m-80) REVERT: H 124 GLU cc_start: 0.9114 (tm-30) cc_final: 0.8670 (tm-30) REVERT: H 125 ARG cc_start: 0.8726 (mmm160) cc_final: 0.8371 (mmm160) REVERT: H 166 TRP cc_start: 0.8417 (p-90) cc_final: 0.8189 (p-90) REVERT: H 200 TRP cc_start: 0.7618 (m-90) cc_final: 0.7083 (m-90) REVERT: I 47 LEU cc_start: 0.8551 (mt) cc_final: 0.8162 (pp) REVERT: I 97 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.8963 (mt) REVERT: I 104 MET cc_start: 0.8764 (mmt) cc_final: 0.8523 (mmt) REVERT: I 134 TYR cc_start: 0.8019 (t80) cc_final: 0.7309 (t80) REVERT: I 140 ASP cc_start: 0.8678 (p0) cc_final: 0.8469 (p0) REVERT: J 25 LYS cc_start: 0.9005 (tptt) cc_final: 0.8669 (ttpt) REVERT: J 44 ARG cc_start: 0.7313 (mmm-85) cc_final: 0.7016 (mmm-85) REVERT: J 70 MET cc_start: 0.8046 (tpp) cc_final: 0.7783 (tpp) REVERT: J 81 GLN cc_start: 0.8718 (mm-40) cc_final: 0.7520 (mm-40) REVERT: J 127 TYR cc_start: 0.8764 (m-10) cc_final: 0.8274 (m-10) REVERT: J 146 MET cc_start: 0.8126 (ttt) cc_final: 0.7621 (ttt) REVERT: J 151 MET cc_start: 0.8823 (tmm) cc_final: 0.8229 (tmm) REVERT: K 4 TYR cc_start: 0.7851 (m-80) cc_final: 0.7579 (m-10) REVERT: K 23 GLU cc_start: 0.8827 (pp20) cc_final: 0.8545 (pp20) REVERT: K 46 GLN cc_start: 0.8971 (tp-100) cc_final: 0.8760 (tp-100) REVERT: K 62 MET cc_start: 0.8833 (tpp) cc_final: 0.8104 (mmm) REVERT: L 29 LEU cc_start: 0.9094 (mt) cc_final: 0.8871 (mt) REVERT: L 30 MET cc_start: 0.8695 (tpt) cc_final: 0.8240 (tpt) REVERT: L 77 ARG cc_start: 0.7209 (tpt170) cc_final: 0.6068 (ptm-80) REVERT: L 136 LYS cc_start: 0.8135 (mmtt) cc_final: 0.7773 (mmtt) REVERT: M 9 MET cc_start: 0.8466 (tmm) cc_final: 0.7802 (tmm) REVERT: M 12 ARG cc_start: 0.7946 (mtt-85) cc_final: 0.7471 (mtt-85) REVERT: M 17 GLN cc_start: 0.9005 (mm110) cc_final: 0.8488 (tp-100) REVERT: M 20 ASN cc_start: 0.9169 (t0) cc_final: 0.8865 (t0) REVERT: M 85 TYR cc_start: 0.8641 (m-80) cc_final: 0.8165 (m-80) REVERT: M 98 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8628 (pp) REVERT: M 117 GLN cc_start: 0.9022 (tt0) cc_final: 0.8611 (tm-30) REVERT: M 127 TYR cc_start: 0.8286 (m-80) cc_final: 0.7986 (m-80) REVERT: N 49 GLN cc_start: 0.8757 (mt0) cc_final: 0.8298 (mm110) REVERT: N 84 ARG cc_start: 0.9091 (mmm-85) cc_final: 0.8323 (mtt180) REVERT: N 89 TYR cc_start: 0.7491 (m-80) cc_final: 0.6882 (m-80) REVERT: O 64 GLN cc_start: 0.7471 (mm-40) cc_final: 0.7174 (mm-40) REVERT: O 66 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: O 67 ILE cc_start: 0.9019 (mt) cc_final: 0.8656 (mm) REVERT: O 89 ARG cc_start: 0.7290 (OUTLIER) cc_final: 0.7011 (pmt-80) REVERT: P 36 ARG cc_start: 0.8204 (ttm-80) cc_final: 0.7858 (mtp85) REVERT: P 37 GLN cc_start: 0.8720 (mm110) cc_final: 0.8033 (tm-30) REVERT: P 56 LYS cc_start: 0.8622 (ttpp) cc_final: 0.8236 (tttt) REVERT: P 84 MET cc_start: 0.8081 (ttt) cc_final: 0.7257 (ppp) REVERT: P 106 ILE cc_start: 0.8981 (mm) cc_final: 0.8493 (pt) REVERT: P 118 ASN cc_start: 0.7597 (m110) cc_final: 0.7259 (m110) REVERT: R 32 ILE cc_start: 0.9354 (OUTLIER) cc_final: 0.9060 (tp) REVERT: R 58 GLU cc_start: 0.9013 (tp30) cc_final: 0.8338 (mm-30) REVERT: R 72 ILE cc_start: 0.9504 (pt) cc_final: 0.9185 (mm) REVERT: R 85 TYR cc_start: 0.8017 (t80) cc_final: 0.7710 (t80) REVERT: R 90 HIS cc_start: 0.7507 (OUTLIER) cc_final: 0.7150 (m90) REVERT: R 104 ASN cc_start: 0.8000 (t0) cc_final: 0.6996 (t0) REVERT: R 106 ARG cc_start: 0.9031 (tpp-160) cc_final: 0.8753 (tpp-160) REVERT: S 72 PHE cc_start: 0.6151 (t80) cc_final: 0.5781 (t80) REVERT: S 75 LYS cc_start: 0.8978 (tptp) cc_final: 0.8680 (tptp) REVERT: T 19 ASN cc_start: 0.7145 (t0) cc_final: 0.6879 (t0) REVERT: T 36 ASN cc_start: 0.9227 (p0) cc_final: 0.9007 (p0) REVERT: T 76 ARG cc_start: 0.8754 (ptp90) cc_final: 0.8537 (ptp90) REVERT: U 5 ARG cc_start: 0.7961 (ptt180) cc_final: 0.7568 (ptp-170) REVERT: U 16 PHE cc_start: 0.8536 (t80) cc_final: 0.8193 (t80) REVERT: U 17 TYR cc_start: 0.8193 (m-80) cc_final: 0.7792 (m-80) REVERT: U 35 ARG cc_start: 0.8163 (ptm-80) cc_final: 0.7841 (ptp-170) REVERT: U 39 PHE cc_start: 0.7509 (t80) cc_final: 0.7080 (t80) REVERT: U 56 ARG cc_start: 0.8279 (mmm160) cc_final: 0.7829 (mmm160) REVERT: U 63 GLN cc_start: 0.7308 (mm-40) cc_final: 0.6935 (mp10) REVERT: U 67 ILE cc_start: 0.9351 (mp) cc_final: 0.9036 (tt) REVERT: V 16 MET cc_start: 0.7801 (ptm) cc_final: 0.7075 (tmm) REVERT: V 17 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7057 (tm-30) REVERT: V 48 GLU cc_start: 0.7967 (tp30) cc_final: 0.7123 (tm-30) REVERT: W 47 ARG cc_start: 0.8040 (mmm160) cc_final: 0.7549 (mpp-170) REVERT: W 49 LYS cc_start: 0.8345 (ttpp) cc_final: 0.8058 (ttmt) REVERT: W 59 LYS cc_start: 0.8772 (mttt) cc_final: 0.8266 (mtpt) REVERT: W 69 TYR cc_start: 0.7992 (m-80) cc_final: 0.7507 (m-80) REVERT: X 13 HIS cc_start: 0.8416 (p-80) cc_final: 0.8096 (p90) REVERT: X 17 LYS cc_start: 0.8595 (ptpt) cc_final: 0.8385 (pttt) REVERT: X 42 ASN cc_start: 0.8216 (OUTLIER) cc_final: 0.7808 (p0) REVERT: X 43 MET cc_start: 0.8440 (mpp) cc_final: 0.7906 (mpp) REVERT: X 72 GLU cc_start: 0.9216 (mt-10) cc_final: 0.8602 (mt-10) REVERT: Y 4 LYS cc_start: 0.8233 (OUTLIER) cc_final: 0.8019 (mmtm) REVERT: Y 47 GLN cc_start: 0.9304 (tp-100) cc_final: 0.9037 (tp-100) REVERT: Z 4 LYS cc_start: 0.8157 (ptmm) cc_final: 0.7863 (ptmm) REVERT: Z 17 ARG cc_start: 0.8581 (ttt180) cc_final: 0.8160 (ttm170) REVERT: Z 18 PHE cc_start: 0.6555 (OUTLIER) cc_final: 0.5419 (m-80) REVERT: Z 66 ARG cc_start: 0.8313 (mmt180) cc_final: 0.7386 (mmt90) REVERT: a 218 MET cc_start: 0.1832 (mtt) cc_final: 0.0581 (mmm) REVERT: 8 57 LYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8402 (ptpp) REVERT: 8 113 MET cc_start: 0.9044 (mmp) cc_final: 0.8648 (mmt) REVERT: 8 156 GLU cc_start: 0.9453 (pp20) cc_final: 0.9163 (pp20) REVERT: 8 215 ILE cc_start: 0.8619 (OUTLIER) cc_final: 0.8237 (mm) REVERT: 8 250 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7516 (mp0) REVERT: 8 292 VAL cc_start: 0.9114 (p) cc_final: 0.8840 (t) REVERT: 8 305 PHE cc_start: 0.8658 (p90) cc_final: 0.7839 (p90) outliers start: 355 outliers final: 315 residues processed: 1914 average time/residue: 1.3510 time to fit residues: 4449.3393 Evaluate side-chains 2054 residues out of total 5234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1715 time to evaluate : 6.397 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 81 GLU Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 175 LEU Chi-restraints excluded: chain b residue 198 GLU Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 29 VAL Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 113 VAL Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 122 GLU Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 62 GLN Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 23 ILE Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 80 GLU Chi-restraints excluded: chain f residue 101 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 166 GLU Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 14 SER Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 79 THR Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 114 GLU Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 116 MET Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 37 ARG Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 138 GLN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 58 LEU Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 71 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 95 ILE Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 103 ILE Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain m residue 3 GLN Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 111 LYS Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 36 LEU Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 64 LYS Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 73 ASN Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain v residue 12 GLN Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 5 GLN Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 41 HIS Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 57 LEU Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain F residue 11 CYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain H residue 161 ILE Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 80 ARG Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 87 SER Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 68 VAL Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU 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 N residue 8 THR Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain O residue 66 GLU Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 88 MET Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 29 SER Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain R residue 112 ARG Chi-restraints excluded: chain S residue 2 LYS Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 69 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 19 HIS Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 68 LYS Chi-restraints excluded: chain Y residue 85 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 57 LYS Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 8 residue 130 TYR Chi-restraints excluded: chain 8 residue 146 LEU Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 215 ILE Chi-restraints excluded: chain 8 residue 243 VAL Chi-restraints excluded: chain 8 residue 250 GLU Chi-restraints excluded: chain 8 residue 302 HIS Chi-restraints excluded: chain 8 residue 324 PHE Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 348 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 533 optimal weight: 10.0000 chunk 690 optimal weight: 10.0000 chunk 926 optimal weight: 10.0000 chunk 266 optimal weight: 7.9990 chunk 801 optimal weight: 8.9990 chunk 128 optimal weight: 20.0000 chunk 241 optimal weight: 4.9990 chunk 870 optimal weight: 10.0000 chunk 364 optimal weight: 6.9990 chunk 894 optimal weight: 10.0000 chunk 110 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 133 ASN d 97 ASN ** e 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 28 ASN ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 48 ASN ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 ASN ** a 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.114764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.087941 restraints weight = 453199.843| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.090178 restraints weight = 137789.516| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.091485 restraints weight = 72044.091| |-----------------------------------------------------------------------------| r_work (final): 0.3439 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3438 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3438 r_free = 0.3438 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3438 r_free = 0.3438 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3438 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.4846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.089 166337 Z= 0.388 Angle : 0.767 15.628 248429 Z= 0.388 Chirality : 0.041 0.393 31715 Planarity : 0.006 0.106 13631 Dihedral : 23.679 178.008 82212 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 25.33 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.44 % Favored : 88.45 % Rotamer: Outliers : 7.28 % Allowed : 30.08 % Favored : 62.64 % 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: -2.45 (0.10), residues: 6309 helix: -0.68 (0.11), residues: 1917 sheet: -1.62 (0.15), residues: 1069 loop : -2.24 (0.10), residues: 3323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP P 43 HIS 0.016 0.002 HIS G 93 PHE 0.061 0.003 PHE D 18 TYR 0.028 0.002 TYR b 102 ARG 0.014 0.001 ARG J 28 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58840.32 seconds wall clock time: 1020 minutes 50.32 seconds (61250.32 seconds total)