Starting phenix.real_space_refine on Mon Mar 25 12:25:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7st2_25418/03_2024/7st2_25418.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.009 sd= 1.005 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 4731 5.49 5 S 158 5.16 5 C 75053 2.51 5 N 27764 2.21 5 O 41381 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b ASP 65": "OD1" <-> "OD2" Residue "b GLU 78": "OE1" <-> "OE2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b ASP 167": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ASP 22": "OD1" <-> "OD2" Residue "d GLU 25": "OE1" <-> "OE2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ASP 91": "OD1" <-> "OD2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 140": "OD1" <-> "OD2" Residue "d ASP 145": "OD1" <-> "OD2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 171": "OD1" <-> "OD2" Residue "d GLU 197": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 55": "OE1" <-> "OE2" Residue "g GLU 70": "OE1" <-> "OE2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ASP 16": "OD1" <-> "OD2" Residue "a ASP 56": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 40": "OE1" <-> "OE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "i PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 107": "OE1" <-> "OE2" Residue "i ASP 120": "OD1" <-> "OD2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ASP 19": "OD1" <-> "OD2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 GLU 4": "OE1" <-> "OE2" Residue "k GLU 45": "OE1" <-> "OE2" Residue "k ASP 56": "OD1" <-> "OD2" Residue "k GLU 92": "OE1" <-> "OE2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "k GLU 121": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l GLU 51": "OE1" <-> "OE2" Residue "l 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 ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n 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 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 80": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ASP 93": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p GLU 26": "OE1" <-> "OE2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 22": "OD1" <-> "OD2" 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 ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 80": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w ASP 52": "OD1" <-> "OD2" Residue "w ASP 60": "OD1" <-> "OD2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "A PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 49": "NH1" <-> "NH2" Residue "A ASP 50": "OD1" <-> "OD2" Residue "A ARG 56": "NH1" <-> "NH2" Residue "A PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 39": "OD1" <-> "OD2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E PHE 21": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 107": "NH1" <-> "NH2" Residue "G PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G GLU 139": "OE1" <-> "OE2" Residue "G GLU 174": "OE1" <-> "OE2" Residue "G PHE 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 191": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 82": "OD1" <-> "OD2" Residue "H GLU 104": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H GLU 124": "OE1" <-> "OE2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 87": "OE1" <-> "OE2" Residue "I GLU 162": "OE1" <-> "OE2" Residue "I GLU 165": "OE1" <-> "OE2" Residue "I GLU 178": "OE1" <-> "OE2" Residue "I ASP 193": "OD1" <-> "OD2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J GLU 150": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 20": "OE1" <-> "OE2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 41": "OE1" <-> "OE2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 60": "OD1" <-> "OD2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "P TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R ASP 41": "OD1" <-> "OD2" Residue "S GLU 9": "OE1" <-> "OE2" Residue "S TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 32": "OD1" <-> "OD2" Residue "S ASP 53": "OD1" <-> "OD2" Residue "T PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 14": "OD1" <-> "OD2" Residue "V GLU 48": "OE1" <-> "OE2" Residue "V GLU 59": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "X ASP 11": "OD1" <-> "OD2" Residue "X ASP 26": "OD1" <-> "OD2" Residue "Z PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 149087 Number of models: 1 Model: "" Number of chains: 58 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': 102, 'rna2p_pyr': 58, 'rna3p_pur': 772, 'rna3p_pyr': 607} Link IDs: {'rna2p': 160, 'rna3p': 1378} 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': 235, 'rna2p_pyr': 108, 'rna3p_pur': 1439, 'rna3p_pyr': 1121} Link IDs: {'rna2p': 343, 'rna3p': 2559} 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': 6, 'rna2p_pyr': 3, 'rna3p_pur': 59, 'rna3p_pyr': 52} Link IDs: {'rna2p': 9, 'rna3p': 110} 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': 5, 'rna3p_pur': 34, 'rna3p_pyr': 33} Link IDs: {'rna2p': 10, 'rna3p': 66} 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: "a" Number of atoms: 1026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1026 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 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: "A" Number of atoms: 523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 523 Classifications: {'peptide': 66} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 63} 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: "4" Number of atoms: 416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 416 Classifications: {'RNA': 19} Modifications used: {'rna2p_pur': 3, 'rna3p_pur': 12, 'rna3p_pyr': 4} Link IDs: {'rna2p': 2, 'rna3p': 16} Chain: "5" Number of atoms: 1647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1647 Classifications: {'RNA': 77} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 5, 'rna3p_pur': 30, 'rna3p_pyr': 32} Link IDs: {'rna2p': 14, 'rna3p': 62} Chain: "G" Number of atoms: 1705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1705 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 210} 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} Time building chain proxies: 57.71, per 1000 atoms: 0.39 Number of scatterers: 149087 At special positions: 0 Unit cell: (269.7, 255.78, 242.73, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 158 16.00 P 4731 15.00 O 41381 8.00 N 27764 7.00 C 75053 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 18 " - pdb=" SG CYS A 40 " distance=2.02 Simple disulfide: pdb=" SG CYS F 11 " - pdb=" SG CYS F 14 " distance=2.02 Simple disulfide: pdb=" SG CYS F 11 " - pdb=" SG CYS F 27 " distance=2.03 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=0, symmetry=0 Time building additional restraints: 67.86 Conformation dependent library (CDL) restraints added in 6.9 seconds 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11180 Finding SS restraints... Secondary structure from input PDB file: 190 helices and 74 sheets defined 33.1% alpha, 17.4% beta 1526 base pairs and 2786 stacking pairs defined. Time for finding SS restraints: 58.10 Creating SS restraints... Processing helix chain 'b' and resid 29 through 31 No H-bonds generated for 'chain 'b' and resid 29 through 31' Processing helix chain 'b' and resid 196 through 202 removed outlier: 4.412A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG b 202 " --> pdb=" O HIS b 199 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 212 removed outlier: 3.910A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 224 removed outlier: 3.528A pdb=" N ALA b 223 " --> pdb=" O ARG b 220 " (cutoff:3.500A) Processing helix chain 'b' and resid 262 through 264 No H-bonds generated for 'chain 'b' and resid 262 through 264' Processing helix chain 'c' and resid 39 through 44 Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.506A pdb=" N HIS c 67 " --> pdb=" O PRO c 63 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 97 through 102 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 39 removed outlier: 3.533A pdb=" N GLN d 30 " --> pdb=" O ALA d 26 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL d 31 " --> pdb=" O LEU d 27 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA d 36 " --> pdb=" O VAL d 32 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 115 removed outlier: 3.522A pdb=" N SER d 110 " --> pdb=" O LYS d 106 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 141 removed outlier: 3.696A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 159 Processing helix chain 'd' and resid 160 through 162 No H-bonds generated for 'chain 'd' and resid 160 through 162' Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.583A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE d 181 " --> pdb=" O PRO d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 201 removed outlier: 3.536A pdb=" N LYS d 194 " --> pdb=" O ALA d 190 " (cutoff:3.500A) Processing helix chain 'e' and resid 3 through 10 Processing helix chain 'e' and resid 10 through 17 removed outlier: 3.508A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 61 removed outlier: 3.733A pdb=" N ASP e 55 " --> pdb=" O ASN e 51 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU e 56 " --> pdb=" O ALA e 52 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 105 Processing helix chain 'e' and resid 106 through 110 removed outlier: 3.533A pdb=" N ILE e 110 " --> pdb=" O VAL e 107 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 137 removed outlier: 3.842A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 171 Processing helix chain 'f' and resid 2 through 6 Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.574A pdb=" N GLY f 65 " --> pdb=" O TRP f 61 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR f 66 " --> pdb=" O ALA f 62 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 149 Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.544A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 49 removed outlier: 3.562A pdb=" N PHE g 46 " --> pdb=" O LYS g 42 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 55 through 65 removed outlier: 3.851A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) Processing helix chain 'g' and resid 68 through 72 removed outlier: 3.735A pdb=" N ILE g 72 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 96 through 105 removed outlier: 3.881A pdb=" N ALA g 102 " --> pdb=" O ASP g 98 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 12 removed outlier: 3.899A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) Processing helix chain 'a' and resid 30 through 34 removed outlier: 3.555A pdb=" N LEU a 33 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA a 34 " --> pdb=" O LYS a 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 30 through 34' Processing helix chain 'a' and resid 183 through 198 removed outlier: 4.058A pdb=" N GLU a 187 " --> pdb=" O ASP a 183 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU a 192 " --> pdb=" O ASN a 188 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU a 193 " --> pdb=" O LEU a 189 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS a 198 " --> pdb=" O VAL a 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 9 Processing helix chain 'h' and resid 33 through 41 removed outlier: 3.942A pdb=" N LYS h 37 " --> pdb=" O VAL h 33 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 48 Processing helix chain 'h' and resid 62 through 67 Processing helix chain 'h' and resid 71 through 78 removed outlier: 3.693A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 97 through 103 removed outlier: 3.557A pdb=" N LYS h 101 " --> pdb=" O LYS h 97 " (cutoff:3.500A) Processing helix chain 'i' and resid 24 through 29 Processing helix chain 'i' and resid 34 through 45 removed outlier: 3.970A pdb=" N LYS i 39 " --> pdb=" O MET i 35 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 83 removed outlier: 3.525A pdb=" N LEU i 79 " --> pdb=" O ALA i 75 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LYS i 81 " --> pdb=" O VAL i 77 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA i 82 " --> pdb=" O LEU i 78 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) Processing helix chain 'i' and resid 91 through 95 removed outlier: 3.811A pdb=" N LYS i 94 " --> pdb=" O LYS i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 102 through 106 Processing helix chain 'i' and resid 108 through 116 removed outlier: 3.851A pdb=" N ALA i 113 " --> pdb=" O ALA i 109 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ASP i 115 " --> pdb=" O THR i 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 125 removed outlier: 3.833A pdb=" N THR i 125 " --> pdb=" O ILE i 121 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 133 removed outlier: 4.206A pdb=" N THR i 131 " --> pdb=" O SER i 127 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ARG i 133 " --> pdb=" O GLU i 129 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.906A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 89 through 96 Processing helix chain 'j' and resid 97 through 107 removed outlier: 4.453A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 112 through 118 Processing helix chain 'j' and resid 132 through 136 Processing helix chain 'k' and resid 112 through 119 Processing helix chain 'l' and resid 37 through 41 Processing helix chain 'l' and resid 56 through 61 removed outlier: 3.670A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Processing helix chain 'l' and resid 69 through 73 removed outlier: 3.532A pdb=" N ALA l 72 " --> pdb=" O ARG l 69 " (cutoff:3.500A) Processing helix chain 'l' and resid 80 through 83 removed outlier: 3.629A pdb=" N ALA l 83 " --> pdb=" O SER l 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 80 through 83' Processing helix chain 'l' and resid 128 through 137 Processing helix chain 'm' and resid 43 through 55 Processing helix chain 'm' and resid 109 through 122 removed outlier: 3.675A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) Processing helix chain 'n' and resid 13 through 32 Processing helix chain 'n' and resid 38 through 56 removed outlier: 3.552A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) Proline residue: n 50 - end of helix Processing helix chain 'n' and resid 59 through 69 Processing helix chain 'n' and resid 74 through 79 Processing helix chain 'n' and resid 82 through 87 removed outlier: 3.581A pdb=" N PHE n 87 " --> pdb=" O LEU n 83 " (cutoff:3.500A) Processing helix chain 'o' and resid 3 through 21 removed outlier: 3.500A pdb=" N ARG o 7 " --> pdb=" O LYS o 3 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 58 through 62 removed outlier: 3.957A pdb=" N GLN o 61 " --> pdb=" O ILE o 58 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 84 Processing helix chain 'o' and resid 101 through 113 Processing helix chain 'p' and resid 2 through 9 Processing helix chain 'p' and resid 52 through 55 removed outlier: 3.579A pdb=" N HIS p 55 " --> pdb=" O ARG p 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 52 through 55' Processing helix chain 'p' and resid 96 through 101 removed outlier: 3.537A pdb=" N GLU p 101 " --> pdb=" O TYR p 98 " (cutoff:3.500A) Processing helix chain 'p' and resid 103 through 107 Processing helix chain 'q' and resid 6 through 20 removed outlier: 3.554A pdb=" N ARG q 10 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 24 through 28 removed outlier: 3.509A pdb=" N SER q 28 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 30 through 70 removed outlier: 4.101A pdb=" N GLN q 36 " --> pdb=" O ARG q 32 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 85 Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.521A pdb=" N VAL q 99 " --> pdb=" O ALA q 95 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 117 removed outlier: 3.582A pdb=" N ALA q 107 " --> pdb=" O VAL q 103 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 22 removed outlier: 3.924A pdb=" N LEU s 19 " --> pdb=" O GLN s 15 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASP s 22 " --> pdb=" O ARG s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 38 removed outlier: 3.740A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 58 removed outlier: 3.546A pdb=" N ASN s 57 " --> pdb=" O SER s 53 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 10 removed outlier: 3.659A pdb=" N LEU t 8 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 28 removed outlier: 3.531A pdb=" N MET t 24 " --> pdb=" O ALA t 20 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LYS t 26 " --> pdb=" O THR t 22 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 Processing helix chain 'v' and resid 13 through 22 Processing helix chain 'v' and resid 44 through 51 removed outlier: 3.623A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET v 50 " --> pdb=" O LYS v 46 " (cutoff:3.500A) Processing helix chain 'v' and resid 52 through 58 removed outlier: 6.253A pdb=" N GLU v 55 " --> pdb=" O ALA v 52 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR v 57 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 59 removed outlier: 3.651A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 73 removed outlier: 3.587A pdb=" N GLU x 69 " --> pdb=" O THR x 65 " (cutoff:3.500A) Processing helix chain 'y' and resid 13 through 23 removed outlier: 3.630A pdb=" N ASN y 20 " --> pdb=" O THR y 16 " (cutoff:3.500A) Processing helix chain 'y' and resid 24 through 34 removed outlier: 3.608A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 61 removed outlier: 4.098A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN y 45 " --> pdb=" O HIS y 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG y 47 " --> pdb=" O LEU y 43 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 25 Processing helix chain 'z' and resid 40 through 50 Processing helix chain 'A' and resid 45 through 49 removed outlier: 3.824A pdb=" N ARG A 49 " --> pdb=" O GLY A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 65 Processing helix chain 'B' and resid 8 through 16 removed outlier: 3.559A pdb=" N ARG B 12 " --> pdb=" O THR B 8 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 17 removed outlier: 3.510A pdb=" N SER D 15 " --> pdb=" O LYS D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 23 Processing helix chain 'D' and resid 24 through 38 Processing helix chain 'E' and resid 6 through 11 Processing helix chain 'E' and resid 36 through 42 Processing helix chain 'E' and resid 53 through 60 removed outlier: 3.756A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA E 59 " --> pdb=" O GLY E 55 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N CYS E 60 " --> pdb=" O LEU E 56 " (cutoff:3.500A) Processing helix chain 'F' and resid 18 through 22 removed outlier: 3.914A pdb=" N GLY F 21 " --> pdb=" O LYS F 18 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 33 removed outlier: 3.756A pdb=" N HIS F 33 " --> pdb=" O GLU F 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 30 through 33' Processing helix chain 'G' and resid 23 through 30 removed outlier: 3.517A pdb=" N LYS G 27 " --> pdb=" O PRO G 24 " (cutoff:3.500A) Proline residue: G 28 - end of helix Processing helix chain 'G' and resid 41 through 62 Proline residue: G 47 - end of helix removed outlier: 3.651A pdb=" N ASN G 50 " --> pdb=" O VAL G 46 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 86 removed outlier: 3.840A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA G 83 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 120 removed outlier: 4.049A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N THR G 118 " --> pdb=" O LYS G 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 129 through 144 removed outlier: 3.533A pdb=" N LYS G 142 " --> pdb=" O ARG G 138 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 177 Processing helix chain 'G' and resid 205 through 221 Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.534A pdb=" N ASN H 31 " --> pdb=" O GLU H 27 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASP H 33 " --> pdb=" O ALA H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.658A pdb=" N ILE H 76 " --> pdb=" O PRO H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 81 through 95 removed outlier: 3.576A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 124 Processing helix chain 'H' and resid 128 through 143 Processing helix chain 'H' and resid 155 through 159 removed outlier: 3.678A pdb=" N ALA H 159 " --> pdb=" O LEU H 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 8 through 14 removed outlier: 3.510A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.542A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 80 Processing helix chain 'I' and resid 84 through 94 Processing helix chain 'I' and resid 96 through 104 removed outlier: 3.554A pdb=" N TYR I 102 " --> pdb=" O ASP I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 116 Processing helix chain 'I' and resid 151 through 161 removed outlier: 3.609A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU I 158 " --> pdb=" O VAL I 154 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) Processing helix chain 'I' and resid 162 through 164 No H-bonds generated for 'chain 'I' and resid 162 through 164' Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.050A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 68 removed outlier: 3.591A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 118 removed outlier: 3.645A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLY J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 145 removed outlier: 3.637A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 153 Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.536A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 15 Processing helix chain 'K' and resid 18 through 31 removed outlier: 3.734A pdb=" N GLU K 23 " --> pdb=" O PRO K 19 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG K 24 " --> pdb=" O GLY K 20 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.723A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE K 80 " --> pdb=" O THR K 76 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.676A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.597A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 67 removed outlier: 3.522A pdb=" N VAL L 63 " --> pdb=" O GLU L 59 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU L 65 " --> pdb=" O PHE L 61 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU L 66 " --> pdb=" O GLU L 62 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 109 removed outlier: 3.628A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG L 101 " --> pdb=" O ALA L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 126 Processing helix chain 'L' and resid 131 through 147 removed outlier: 3.542A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N MET L 143 " --> pdb=" O ASP L 139 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 19 Processing helix chain 'M' and resid 29 through 42 removed outlier: 3.566A pdb=" N ASN M 37 " --> pdb=" O VAL M 33 " (cutoff:3.500A) Processing helix chain 'M' and resid 112 through 119 Processing helix chain 'N' and resid 34 through 38 removed outlier: 3.512A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 34 through 38' Processing helix chain 'N' and resid 44 through 49 removed outlier: 4.081A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Processing helix chain 'N' and resid 50 through 53 Processing helix chain 'N' and resid 72 through 85 Processing helix chain 'N' and resid 93 through 101 Processing helix chain 'O' and resid 14 through 31 removed outlier: 4.425A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA O 23 " --> pdb=" O ASP O 19 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS O 30 " --> pdb=" O VAL O 26 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) Processing helix chain 'P' and resid 54 through 57 Processing helix chain 'P' and resid 58 through 71 removed outlier: 3.563A pdb=" N ALA P 62 " --> pdb=" O THR P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 102 removed outlier: 4.833A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU P 99 " --> pdb=" O THR P 95 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 9 removed outlier: 3.691A pdb=" N ARG Q 8 " --> pdb=" O ASN Q 4 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 6 removed outlier: 3.523A pdb=" N GLY R 5 " --> pdb=" O ARG R 2 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE R 6 " --> pdb=" O ILE R 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 2 through 6' Processing helix chain 'R' and resid 13 through 18 Processing helix chain 'R' and resid 19 through 21 No H-bonds generated for 'chain 'R' and resid 19 through 21' Processing helix chain 'R' and resid 25 through 36 Processing helix chain 'R' and resid 48 through 60 removed outlier: 4.797A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP R 57 " --> pdb=" O ASP R 53 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLU R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 81 removed outlier: 3.977A pdb=" N ARG R 69 " --> pdb=" O GLU R 65 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 17 removed outlier: 3.826A pdb=" N VAL S 10 " --> pdb=" O LYS S 6 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASP S 17 " --> pdb=" O VAL S 13 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 50 removed outlier: 3.596A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) Processing helix chain 'S' and resid 55 through 59 removed outlier: 3.554A pdb=" N GLN S 59 " --> pdb=" O PRO S 56 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 88 removed outlier: 4.081A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 23 through 38 Processing helix chain 'T' and resid 38 through 44 Processing helix chain 'T' and resid 48 through 73 removed outlier: 4.004A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG T 71 " --> pdb=" O ASP T 67 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 85 removed outlier: 3.668A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG T 83 " --> pdb=" O GLN T 79 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 62 removed outlier: 3.523A pdb=" N GLY U 62 " --> pdb=" O ALA U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 Processing helix chain 'W' and resid 24 through 29 Processing helix chain 'W' and resid 30 through 32 No H-bonds generated for 'chain 'W' and resid 30 through 32' Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 64 removed outlier: 3.573A pdb=" N TYR W 63 " --> pdb=" O LYS W 59 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 24 removed outlier: 3.665A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 40 through 44 removed outlier: 3.784A pdb=" N ILE X 44 " --> pdb=" O PRO X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 74 removed outlier: 3.504A pdb=" N GLU X 72 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE X 73 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Processing helix chain 'Y' and resid 4 through 6 No H-bonds generated for 'chain 'Y' and resid 4 through 6' Processing helix chain 'Y' and resid 7 through 41 removed outlier: 3.778A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 63 Proline residue: Y 55 - end of helix Processing helix chain 'Y' and resid 68 through 86 removed outlier: 3.543A pdb=" N ALA Y 72 " --> pdb=" O LYS Y 68 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 59 removed outlier: 3.692A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'b' and resid 2 through 4 Processing sheet with id=AA2, first strand: chain 'b' and resid 33 through 34 Processing sheet with id=AA3, first strand: chain 'b' and resid 100 through 104 removed outlier: 3.555A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LEU b 94 " --> pdb=" O VAL b 77 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N VAL b 77 " --> pdb=" O LEU b 94 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'b' and resid 128 through 130 removed outlier: 6.638A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ARG b 166 " --> pdb=" O TYR b 170 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N TYR b 170 " --> pdb=" O ARG b 166 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N LYS b 182 " --> pdb=" O ILE b 266 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ILE b 266 " --> pdb=" O LYS b 182 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'c' and resid 4 through 15 removed outlier: 5.856A pdb=" N LYS c 8 " --> pdb=" O GLU c 28 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N GLU c 28 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LEU c 186 " --> pdb=" O VAL c 180 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL c 180 " --> pdb=" O LEU c 186 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N LEU c 188 " --> pdb=" O VAL c 178 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASP c 176 " --> pdb=" O LYS c 190 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N VAL c 107 " --> pdb=" O SER c 174 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS c 204 " --> pdb=" O ASP c 108 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'c' and resid 80 through 83 removed outlier: 6.545A pdb=" N THR c 51 " --> pdb=" O VAL c 34 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N VAL c 34 " --> pdb=" O THR c 51 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'c' and resid 115 through 119 Processing sheet with id=AA8, first strand: chain 'd' and resid 2 through 3 Processing sheet with id=AA9, first strand: chain 'd' and resid 118 through 121 Processing sheet with id=AB1, first strand: chain 'e' and resid 65 through 68 Processing sheet with id=AB2, first strand: chain 'f' and resid 15 through 18 Processing sheet with id=AB3, first strand: chain 'f' and resid 40 through 43 Processing sheet with id=AB4, first strand: chain 'f' and resid 120 through 123 removed outlier: 3.746A pdb=" N VAL f 89 " --> pdb=" O GLY f 160 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'f' and resid 94 through 98 Processing sheet with id=AB6, first strand: chain 'g' and resid 18 through 20 Processing sheet with id=AB7, first strand: chain 'g' and resid 77 through 81 Processing sheet with id=AB8, first strand: chain 'a' and resid 43 through 48 removed outlier: 3.569A pdb=" N ASN a 47 " --> pdb=" O LYS a 211 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'a' and resid 61 through 62 removed outlier: 4.590A pdb=" N GLY a 61 " --> pdb=" O TYR a 163 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N TYR a 163 " --> pdb=" O GLY a 61 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'h' and resid 26 through 27 Processing sheet with id=AC2, first strand: chain 'i' and resid 8 through 10 Processing sheet with id=AC3, first strand: chain 'i' and resid 99 through 101 removed outlier: 6.364A pdb=" N ILE i 100 " --> pdb=" O GLU i 140 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'j' and resid 122 through 124 removed outlier: 7.286A pdb=" N ILE j 54 " --> pdb=" O LYS j 123 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N TYR j 16 " --> pdb=" O ILE j 55 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N LEU j 57 " --> pdb=" O TYR j 16 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N VAL j 18 " --> pdb=" O LEU j 57 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'j' and resid 73 through 77 Processing sheet with id=AC6, first strand: chain 'k' and resid 7 through 10 removed outlier: 3.643A pdb=" N VAL k 10 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N ALA k 16 " --> pdb=" O ALA k 46 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N ALA k 46 " --> pdb=" O ALA k 16 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ARG k 18 " --> pdb=" O LYS k 44 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LYS k 40 " --> pdb=" O ILE k 22 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL k 24 " --> pdb=" O ILE k 38 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N ILE k 38 " --> pdb=" O VAL k 24 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LYS k 59 " --> pdb=" O LEU k 87 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ALA k 83 " --> pdb=" O VAL k 63 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N CYS k 84 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ASN k 9 " --> pdb=" O CYS k 84 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N LEU k 86 " --> pdb=" O ASN k 9 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'k' and resid 69 through 70 removed outlier: 3.864A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N ARG p 61 " --> pdb=" O VAL p 46 " (cutoff:3.500A) removed outlier: 5.614A pdb=" N VAL p 46 " --> pdb=" O ARG p 61 " (cutoff:3.500A) removed outlier: 8.237A pdb=" N ILE p 63 " --> pdb=" O GLY p 44 " (cutoff:3.500A) removed outlier: 8.477A pdb=" N GLY p 44 " --> pdb=" O ILE p 63 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLU p 26 " --> pdb=" O VAL p 85 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N VAL p 85 " --> pdb=" O GLU p 26 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N LYS p 28 " --> pdb=" O ILE p 83 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N ILE p 83 " --> pdb=" O LYS p 28 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N TRP p 30 " --> pdb=" O ASP p 81 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASP p 81 " --> pdb=" O TRP p 30 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'l' and resid 76 through 78 removed outlier: 6.163A pdb=" N ILE l 77 " --> pdb=" O ILE l 111 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL l 110 " --> pdb=" O ARG l 126 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'l' and resid 89 through 90 Processing sheet with id=AD1, first strand: chain 'm' and resid 62 through 65 removed outlier: 6.540A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU m 104 " --> pdb=" O PHE m 31 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N PHE m 31 " --> pdb=" O GLU m 104 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'm' and resid 39 through 42 removed outlier: 5.689A pdb=" N VAL m 89 " --> pdb=" O GLU m 75 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N GLU m 75 " --> pdb=" O VAL m 89 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'n' and resid 33 through 37 removed outlier: 6.184A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'o' and resid 47 through 52 removed outlier: 6.865A pdb=" N VAL o 39 " --> pdb=" O LEU o 48 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ALA o 50 " --> pdb=" O ALA o 37 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N ALA o 37 " --> pdb=" O ALA o 50 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N SER o 52 " --> pdb=" O ILE o 35 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE o 35 " --> pdb=" O SER o 52 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'r' and resid 11 through 14 removed outlier: 6.813A pdb=" N TYR r 2 " --> pdb=" O ILE r 41 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ILE r 41 " --> pdb=" O TYR r 2 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N VAL r 4 " --> pdb=" O LEU r 39 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'r' and resid 19 through 22 removed outlier: 6.650A pdb=" N TRP r 92 " --> pdb=" O ARG r 68 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ARG r 68 " --> pdb=" O TRP r 92 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N THR r 94 " --> pdb=" O HIS r 66 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N HIS r 66 " --> pdb=" O THR r 94 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N VAL r 96 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N VAL r 64 " --> pdb=" O VAL r 96 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N ILE r 98 " --> pdb=" O GLU r 62 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLU r 62 " --> pdb=" O ILE r 98 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'r' and resid 72 through 78 removed outlier: 4.245A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 's' and resid 4 through 10 removed outlier: 4.311A pdb=" N HIS s 9 " --> pdb=" O SER s 101 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N SER s 101 " --> pdb=" O HIS s 9 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N HIS s 102 " --> pdb=" O GLU s 78 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU s 78 " --> pdb=" O HIS s 102 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N THR s 104 " --> pdb=" O VAL s 76 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N VAL s 76 " --> pdb=" O THR s 104 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N VAL s 106 " --> pdb=" O ILE s 74 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N ILE s 74 " --> pdb=" O VAL s 106 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N SER s 108 " --> pdb=" O THR s 72 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N THR s 72 " --> pdb=" O SER s 108 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 't' and resid 11 through 14 removed outlier: 4.011A pdb=" N ALA t 13 " --> pdb=" O LYS t 33 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 't' and resid 67 through 70 removed outlier: 3.533A pdb=" N ARG t 73 " --> pdb=" O HIS t 70 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'u' and resid 64 through 65 removed outlier: 7.095A pdb=" N LYS u 32 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N VAL u 27 " --> pdb=" O LYS u 32 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N ILE u 34 " --> pdb=" O LYS u 25 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N GLU u 9 " --> pdb=" O PHE u 72 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE u 71 " --> pdb=" O ASP u 80 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'u' and resid 40 through 44 Processing sheet with id=AE4, first strand: chain 'u' and resid 82 through 85 Processing sheet with id=AE5, first strand: chain 'v' and resid 3 through 8 removed outlier: 7.873A pdb=" N ASN v 5 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ASP v 43 " --> pdb=" O ASN v 5 " (cutoff:3.500A) removed outlier: 9.094A pdb=" N LYS v 25 " --> pdb=" O GLN v 87 " (cutoff:3.500A) removed outlier: 9.862A pdb=" N ILE v 89 " --> pdb=" O LYS v 25 " (cutoff:3.500A) removed outlier: 8.484A pdb=" N PHE v 91 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N ILE v 29 " --> pdb=" O PHE v 91 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N ARG v 93 " --> pdb=" O ILE v 29 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N TYR v 31 " --> pdb=" O ARG v 93 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N GLN v 78 " --> pdb=" O GLN v 87 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N ILE v 89 " --> pdb=" O ASP v 76 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ASP v 76 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N PHE v 91 " --> pdb=" O ALA v 74 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N ALA v 74 " --> pdb=" O PHE v 91 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ARG v 93 " --> pdb=" O VAL v 72 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N VAL v 72 " --> pdb=" O ARG v 93 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'w' and resid 18 through 19 removed outlier: 6.682A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'w' and resid 26 through 27 removed outlier: 6.634A pdb=" N HIS w 42 " --> pdb=" O ILE w 76 " (cutoff:3.500A) removed outlier: 8.686A pdb=" N ILE w 78 " --> pdb=" O HIS w 42 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'x' and resid 13 through 17 removed outlier: 3.659A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'x' and resid 33 through 39 Processing sheet with id=AF1, first strand: chain 'z' and resid 35 through 38 Processing sheet with id=AF2, first strand: chain 'A' and resid 21 through 26 removed outlier: 3.528A pdb=" N GLU A 10 " --> pdb=" O SER A 26 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 28 through 29 Processing sheet with id=AF4, first strand: chain 'C' and resid 19 through 24 Processing sheet with id=AF5, first strand: chain 'E' and resid 14 through 15 Processing sheet with id=AF6, first strand: chain 'F' and resid 2 through 3 removed outlier: 6.358A pdb=" N LYS F 2 " --> pdb=" O ARG F 36 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'G' and resid 31 through 32 Processing sheet with id=AF8, first strand: chain 'G' and resid 89 through 91 removed outlier: 6.012A pdb=" N ILE G 66 " --> pdb=" O PHE G 89 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N VAL G 91 " --> pdb=" O ILE G 66 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N PHE G 68 " --> pdb=" O VAL G 91 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N LEU G 160 " --> pdb=" O PHE G 183 " (cutoff:3.500A) removed outlier: 7.731A pdb=" N ILE G 185 " --> pdb=" O LEU G 160 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N VAL G 162 " --> pdb=" O ILE G 185 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N VAL G 182 " --> pdb=" O PHE G 197 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N ILE G 199 " --> pdb=" O VAL G 182 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA G 184 " --> pdb=" O ILE G 199 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'H' and resid 19 through 20 removed outlier: 6.761A pdb=" N HIS H 68 " --> pdb=" O SER H 52 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ILE H 54 " --> pdb=" O THR H 66 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N THR H 66 " --> pdb=" O ILE H 54 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ILE H 56 " --> pdb=" O ARG H 64 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG H 64 " --> pdb=" O ILE H 56 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'H' and resid 163 through 170 removed outlier: 5.449A pdb=" N VAL H 194 " --> pdb=" O THR H 190 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N THR H 190 " --> pdb=" O VAL H 194 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N GLY H 196 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ALA H 188 " --> pdb=" O GLY H 196 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N LYS H 198 " --> pdb=" O SER H 186 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N SER H 186 " --> pdb=" O LYS H 198 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N TRP H 200 " --> pdb=" O ASN H 184 " (cutoff:3.500A) removed outlier: 7.809A pdb=" N ASN H 184 " --> pdb=" O TRP H 200 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N PHE H 202 " --> pdb=" O ASP H 182 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ASP H 182 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLY H 204 " --> pdb=" O ASP H 180 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'I' and resid 127 through 128 Processing sheet with id=AG3, first strand: chain 'J' and resid 12 through 20 removed outlier: 6.730A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N VAL J 17 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N THR J 33 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG J 19 " --> pdb=" O SER J 31 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N SER J 31 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'J' and resid 84 through 88 removed outlier: 3.911A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'K' and resid 2 through 3 Processing sheet with id=AG6, first strand: chain 'K' and resid 43 through 45 removed outlier: 3.771A pdb=" N GLY K 43 " --> pdb=" O TYR K 59 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ARG K 86 " --> pdb=" O MET K 9 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'L' and resid 72 through 77 removed outlier: 3.583A pdb=" N TYR L 84 " --> pdb=" O ARG L 77 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 23 through 27 removed outlier: 4.396A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'M' and resid 75 through 76 removed outlier: 6.622A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'N' and resid 5 through 9 removed outlier: 5.971A pdb=" N VAL N 28 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N VAL N 66 " --> pdb=" O VAL N 28 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'O' and resid 45 through 52 removed outlier: 3.655A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'O' and resid 45 through 52 removed outlier: 3.655A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'P' and resid 40 through 45 removed outlier: 7.059A pdb=" N ILE P 33 " --> pdb=" O LEU P 41 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N TRP P 43 " --> pdb=" O VAL P 31 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL P 31 " --> pdb=" O TRP P 43 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N THR P 45 " --> pdb=" O THR P 29 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N THR P 29 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLY P 18 " --> pdb=" O GLU P 82 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N MET P 84 " --> pdb=" O GLY P 18 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA P 20 " --> pdb=" O MET P 84 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N LYS P 86 " --> pdb=" O ALA P 20 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N ILE P 22 " --> pdb=" O LYS P 86 " (cutoff:3.500A) removed outlier: 7.767A pdb=" N LEU P 81 " --> pdb=" O THR P 107 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE P 109 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N VAL P 83 " --> pdb=" O ILE P 109 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N ASP P 111 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N VAL P 85 " --> pdb=" O ASP P 111 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'Q' and resid 28 through 31 removed outlier: 4.891A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'U' and resid 34 through 35 Processing sheet with id=AH7, first strand: chain 'U' and resid 8 through 11 Processing sheet with id=AH8, first strand: chain 'U' and resid 37 through 39 Processing sheet with id=AH9, first strand: chain 'V' and resid 6 through 13 removed outlier: 6.990A pdb=" N VAL V 21 " --> pdb=" O VAL V 12 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N TRP V 72 " --> pdb=" O HIS V 44 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N VAL V 77 " --> pdb=" O VAL V 57 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N VAL V 57 " --> pdb=" O VAL V 77 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'V' and resid 26 through 29 Processing sheet with id=AI2, first strand: chain 'X' and resid 30 through 31 removed outlier: 6.082A pdb=" N LEU X 30 " --> pdb=" O ALA X 49 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N HIS X 51 " --> pdb=" O LEU X 30 " (cutoff:3.500A) 1662 hydrogen bonds defined for protein. 4611 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3829 hydrogen bonds 6066 hydrogen bond angles 0 basepair planarities 1526 basepair parallelities 2786 stacking parallelities Total time for adding SS restraints: 279.77 Time building geometry restraints manager: 73.13 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 19507 1.32 - 1.45: 69708 1.45 - 1.57: 62972 1.57 - 1.70: 9440 1.70 - 1.82: 282 Bond restraints: 161909 Sorted by residual: bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.539 1.498 0.041 5.40e-03 3.43e+04 5.71e+01 bond pdb=" CA VAL G 46 " pdb=" CB VAL G 46 " ideal model delta sigma weight residual 1.534 1.560 -0.026 6.80e-03 2.16e+04 1.42e+01 bond pdb=" CB VAL b 203 " pdb=" CG2 VAL b 203 " ideal model delta sigma weight residual 1.521 1.430 0.091 3.30e-02 9.18e+02 7.54e+00 bond pdb=" C LYS c 114 " pdb=" N GLY c 115 " ideal model delta sigma weight residual 1.332 1.320 0.013 5.00e-03 4.00e+04 6.33e+00 bond pdb=" CB ASN I 130 " pdb=" CG ASN I 130 " ideal model delta sigma weight residual 1.516 1.455 0.061 2.50e-02 1.60e+03 5.99e+00 ... (remaining 161904 not shown) Histogram of bond angle deviations from ideal: 97.28 - 105.98: 26347 105.98 - 114.68: 107190 114.68 - 123.37: 83927 123.37 - 132.07: 23599 132.07 - 140.76: 1000 Bond angle restraints: 242063 Sorted by residual: angle pdb=" C GLU Z 7 " pdb=" N ASN Z 8 " pdb=" CA ASN Z 8 " ideal model delta sigma weight residual 121.54 137.25 -15.71 1.91e+00 2.74e-01 6.76e+01 angle pdb=" O4' A 4 13 " pdb=" C1' A 4 13 " pdb=" N9 A 4 13 " ideal model delta sigma weight residual 108.50 120.35 -11.85 1.50e+00 4.44e-01 6.24e+01 angle pdb=" C PRO m 69 " pdb=" N ASP m 70 " pdb=" CA ASP m 70 " ideal model delta sigma weight residual 121.54 134.96 -13.42 1.91e+00 2.74e-01 4.94e+01 angle pdb=" C5' A 4 13 " pdb=" C4' A 4 13 " pdb=" O4' A 4 13 " ideal model delta sigma weight residual 109.80 119.58 -9.78 1.50e+00 4.44e-01 4.25e+01 angle pdb=" C LYS g 8 " pdb=" N VAL g 9 " pdb=" CA VAL g 9 " ideal model delta sigma weight residual 121.97 133.44 -11.47 1.80e+00 3.09e-01 4.06e+01 ... (remaining 242058 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.87: 91509 35.87 - 71.74: 10923 71.74 - 107.61: 1304 107.61 - 143.48: 12 143.48 - 179.35: 20 Dihedral angle restraints: 103768 sinusoidal: 86443 harmonic: 17325 Sorted by residual: dihedral pdb=" CA ILE h 118 " pdb=" C ILE h 118 " pdb=" N PRO h 119 " pdb=" CA PRO h 119 " ideal model delta harmonic sigma weight residual 180.00 118.35 61.65 0 5.00e+00 4.00e-02 1.52e+02 dihedral pdb=" CA HIS E 30 " pdb=" C HIS E 30 " pdb=" N ILE E 31 " pdb=" CA ILE E 31 " ideal model delta harmonic sigma weight residual -180.00 -123.85 -56.15 0 5.00e+00 4.00e-02 1.26e+02 dihedral pdb=" CA PHE e 174 " pdb=" C PHE e 174 " pdb=" N PRO e 175 " pdb=" CA PRO e 175 " ideal model delta harmonic sigma weight residual -180.00 -131.55 -48.45 0 5.00e+00 4.00e-02 9.39e+01 ... (remaining 103765 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.096: 29163 0.096 - 0.191: 1640 0.191 - 0.287: 105 0.287 - 0.383: 17 0.383 - 0.478: 4 Chirality restraints: 30929 Sorted by residual: chirality pdb=" C3' A 12572 " pdb=" C4' A 12572 " pdb=" O3' A 12572 " pdb=" C2' A 12572 " both_signs ideal model delta sigma weight residual False -2.74 -2.27 -0.48 2.00e-01 2.50e+01 5.72e+00 chirality pdb=" C4' A 4 13 " pdb=" C5' A 4 13 " pdb=" O4' A 4 13 " pdb=" C3' A 4 13 " both_signs ideal model delta sigma weight residual False -2.50 -2.03 -0.46 2.00e-01 2.50e+01 5.37e+00 chirality pdb=" C1' A 4 13 " pdb=" O4' A 4 13 " pdb=" C2' A 4 13 " pdb=" N9 A 4 13 " both_signs ideal model delta sigma weight residual False 2.46 2.03 0.43 2.00e-01 2.50e+01 4.67e+00 ... (remaining 30926 not shown) Planarity restraints: 13090 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 12166 " 0.155 2.00e-02 2.50e+03 8.88e-02 1.77e+02 pdb=" N1 U 12166 " 0.001 2.00e-02 2.50e+03 pdb=" C2 U 12166 " -0.025 2.00e-02 2.50e+03 pdb=" O2 U 12166 " -0.063 2.00e-02 2.50e+03 pdb=" N3 U 12166 " -0.030 2.00e-02 2.50e+03 pdb=" C4 U 12166 " -0.037 2.00e-02 2.50e+03 pdb=" O4 U 12166 " 0.163 2.00e-02 2.50e+03 pdb=" C5 U 12166 " -0.093 2.00e-02 2.50e+03 pdb=" C6 U 12166 " -0.070 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 6 60 " -0.067 2.00e-02 2.50e+03 3.99e-02 3.58e+01 pdb=" N1 U 6 60 " -0.004 2.00e-02 2.50e+03 pdb=" C2 U 6 60 " 0.010 2.00e-02 2.50e+03 pdb=" O2 U 6 60 " 0.029 2.00e-02 2.50e+03 pdb=" N3 U 6 60 " 0.014 2.00e-02 2.50e+03 pdb=" C4 U 6 60 " 0.019 2.00e-02 2.50e+03 pdb=" O4 U 6 60 " -0.074 2.00e-02 2.50e+03 pdb=" C5 U 6 60 " 0.044 2.00e-02 2.50e+03 pdb=" C6 U 6 60 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 6 54 " -0.060 2.00e-02 2.50e+03 3.56e-02 2.86e+01 pdb=" N1 U 6 54 " -0.001 2.00e-02 2.50e+03 pdb=" C2 U 6 54 " 0.010 2.00e-02 2.50e+03 pdb=" O2 U 6 54 " 0.024 2.00e-02 2.50e+03 pdb=" N3 U 6 54 " 0.014 2.00e-02 2.50e+03 pdb=" C4 U 6 54 " 0.018 2.00e-02 2.50e+03 pdb=" O4 U 6 54 " -0.067 2.00e-02 2.50e+03 pdb=" C5 U 6 54 " 0.037 2.00e-02 2.50e+03 pdb=" C6 U 6 54 " 0.026 2.00e-02 2.50e+03 ... (remaining 13087 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 29249 2.76 - 3.30: 122035 3.30 - 3.83: 324359 3.83 - 4.37: 394752 4.37 - 4.90: 517466 Nonbonded interactions: 1387861 Sorted by model distance: nonbonded pdb=" O2' G 11980 " pdb=" OP2 U 11982 " model vdw 2.225 2.440 nonbonded pdb=" OE2 GLU J 100 " pdb=" OG1 THR J 102 " model vdw 2.225 2.440 nonbonded pdb=" O2' A 11057 " pdb=" OG1 THR h 34 " model vdw 2.235 2.440 nonbonded pdb=" OP1 G 12811 " pdb=" OG1 THR c 61 " model vdw 2.241 2.440 nonbonded pdb=" O2 C 1 948 " pdb=" O2' A 1 984 " model vdw 2.244 2.440 ... (remaining 1387856 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 6.900 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.180 Extract box with map and model: 24.000 Check model and map are aligned: 1.630 Set scattering table: 1.030 Process input model: 571.120 Find NCS groups from input model: 2.980 Set up NCS constraints: 0.330 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:15.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 623.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9016 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 : 0.011 0.099 161909 Z= 0.648 Angle : 0.889 15.706 242063 Z= 0.461 Chirality : 0.051 0.478 30929 Planarity : 0.006 0.100 13090 Dihedral : 22.950 179.350 92579 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.57 % Allowed : 9.54 % Favored : 89.89 % Rotamer: Outliers : 0.58 % Allowed : 7.03 % Favored : 92.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.00 % Twisted General : 0.50 % 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: -4.70 (0.08), residues: 5976 helix: -4.23 (0.06), residues: 1818 sheet: -2.17 (0.14), residues: 1077 loop : -2.74 (0.09), residues: 3081 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.003 TRP b 212 HIS 0.017 0.002 HIS B 37 PHE 0.058 0.003 PHE Z 36 TYR 0.036 0.002 TYR Z 37 ARG 0.016 0.001 ARG w 37 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2076 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 2047 time to evaluate : 6.340 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: b 24 HIS cc_start: 0.8929 (t70) cc_final: 0.8708 (t70) REVERT: b 34 GLU cc_start: 0.8223 (pm20) cc_final: 0.8009 (pm20) REVERT: b 65 ASP cc_start: 0.8405 (t0) cc_final: 0.8144 (t0) REVERT: b 73 ILE cc_start: 0.9487 (mt) cc_final: 0.9200 (mp) REVERT: b 81 GLU cc_start: 0.8300 (tt0) cc_final: 0.7886 (tt0) REVERT: b 97 ASP cc_start: 0.9221 (p0) cc_final: 0.9020 (p0) REVERT: b 102 TYR cc_start: 0.8933 (m-80) cc_final: 0.8489 (m-10) REVERT: b 113 ASP cc_start: 0.8900 (m-30) cc_final: 0.8634 (m-30) REVERT: b 193 GLU cc_start: 0.8546 (pt0) cc_final: 0.8338 (pt0) REVERT: c 39 ASP cc_start: 0.8908 (p0) cc_final: 0.8556 (p0) REVERT: c 58 ASN cc_start: 0.8584 (p0) cc_final: 0.8310 (p0) REVERT: d 136 GLN cc_start: 0.9403 (tp-100) cc_final: 0.9074 (tp40) REVERT: d 145 ASP cc_start: 0.8224 (t0) cc_final: 0.7986 (t0) REVERT: d 194 LYS cc_start: 0.9556 (ttmm) cc_final: 0.9257 (tmmt) REVERT: e 10 GLU cc_start: 0.8666 (mp0) cc_final: 0.8321 (mp0) REVERT: e 36 ASN cc_start: 0.8798 (t0) cc_final: 0.8211 (t0) REVERT: e 82 TYR cc_start: 0.8411 (m-10) cc_final: 0.8201 (m-10) REVERT: e 97 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8633 (mt-10) REVERT: e 148 VAL cc_start: 0.9061 (m) cc_final: 0.8514 (p) REVERT: e 157 THR cc_start: 0.9573 (p) cc_final: 0.9070 (p) REVERT: f 54 ARG cc_start: 0.8590 (ttm-80) cc_final: 0.7756 (ttm170) REVERT: f 61 TRP cc_start: 0.9240 (m100) cc_final: 0.8987 (m100) REVERT: f 72 ASN cc_start: 0.9224 (t0) cc_final: 0.9017 (t0) REVERT: f 76 ILE cc_start: 0.9400 (mm) cc_final: 0.9177 (mp) REVERT: f 82 PHE cc_start: 0.8680 (m-80) cc_final: 0.8243 (m-80) REVERT: f 100 ASN cc_start: 0.8987 (p0) cc_final: 0.8136 (p0) REVERT: f 113 ASP cc_start: 0.8513 (m-30) cc_final: 0.8296 (m-30) REVERT: f 115 GLN cc_start: 0.9022 (tt0) cc_final: 0.8710 (tm-30) REVERT: f 142 GLN cc_start: 0.8944 (tp40) cc_final: 0.8424 (mm-40) REVERT: f 154 GLU cc_start: 0.8502 (pp20) cc_final: 0.8188 (pm20) REVERT: g 5 LEU cc_start: 0.8354 (mp) cc_final: 0.8022 (mp) REVERT: g 60 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8245 (mp0) REVERT: g 70 GLU cc_start: 0.7172 (tt0) cc_final: 0.6196 (tm-30) REVERT: g 129 GLU cc_start: 0.5431 (tt0) cc_final: 0.5023 (mm-30) REVERT: a 218 MET cc_start: 0.0617 (ttm) cc_final: 0.0215 (mtp) REVERT: h 15 VAL cc_start: 0.4673 (m) cc_final: 0.4415 (p) REVERT: h 54 VAL cc_start: 0.3017 (p) cc_final: 0.2587 (p) REVERT: h 59 LEU cc_start: 0.4166 (tt) cc_final: 0.3908 (pp) REVERT: i 116 MET cc_start: 0.0786 (mmp) cc_final: -0.1714 (tpt) REVERT: i 135 MET cc_start: -0.2789 (mmt) cc_final: -0.4213 (ttt) REVERT: j 31 GLU cc_start: 0.8362 (tp30) cc_final: 0.8158 (tp30) REVERT: j 91 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8393 (mt-10) REVERT: j 128 ASN cc_start: 0.9344 (t0) cc_final: 0.8888 (t0) REVERT: j 138 GLN cc_start: 0.8566 (mm110) cc_final: 0.8340 (mm110) REVERT: k 45 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7498 (mt-10) REVERT: k 53 LYS cc_start: 0.8911 (ptpt) cc_final: 0.8376 (ptpp) REVERT: k 56 ASP cc_start: 0.8478 (m-30) cc_final: 0.8220 (m-30) REVERT: k 71 ARG cc_start: 0.8944 (mmm-85) cc_final: 0.8710 (mmt-90) REVERT: k 106 GLU cc_start: 0.8625 (mp0) cc_final: 0.8127 (mp0) REVERT: l 58 TYR cc_start: 0.8686 (p90) cc_final: 0.8229 (p90) REVERT: l 105 ILE cc_start: 0.9681 (mt) cc_final: 0.9344 (tp) REVERT: l 129 LYS cc_start: 0.9257 (ttpp) cc_final: 0.9011 (tppt) REVERT: m 47 GLU cc_start: 0.8313 (tm-30) cc_final: 0.7937 (tp30) REVERT: m 110 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8237 (tm-30) REVERT: m 115 GLU cc_start: 0.8754 (pp20) cc_final: 0.8460 (pp20) REVERT: n 72 ASP cc_start: 0.8693 (t0) cc_final: 0.8232 (t0) REVERT: n 75 ILE cc_start: 0.9546 (mm) cc_final: 0.9195 (mp) REVERT: n 78 LYS cc_start: 0.9423 (tttt) cc_final: 0.8766 (tttm) REVERT: n 95 THR cc_start: 0.9205 (p) cc_final: 0.8931 (p) REVERT: n 114 GLU cc_start: 0.8261 (pt0) cc_final: 0.8013 (pm20) REVERT: o 19 GLN cc_start: 0.9227 (tt0) cc_final: 0.8759 (tm-30) REVERT: o 64 TYR cc_start: 0.8998 (t80) cc_final: 0.8687 (t80) REVERT: p 6 GLN cc_start: 0.8789 (tt0) cc_final: 0.8282 (tm-30) REVERT: p 7 LEU cc_start: 0.9547 (mt) cc_final: 0.9332 (mt) REVERT: p 10 GLU cc_start: 0.8297 (pt0) cc_final: 0.7406 (pt0) REVERT: p 26 GLU cc_start: 0.8477 (tt0) cc_final: 0.8229 (pp20) REVERT: p 81 ASP cc_start: 0.9191 (t70) cc_final: 0.8952 (t0) REVERT: p 84 SER cc_start: 0.9202 (t) cc_final: 0.8543 (t) REVERT: q 86 SER cc_start: 0.9624 (m) cc_final: 0.9359 (p) REVERT: q 96 ASP cc_start: 0.8849 (t70) cc_final: 0.8366 (t0) REVERT: r 1 MET cc_start: 0.8933 (tpp) cc_final: 0.8612 (tpp) REVERT: r 60 LYS cc_start: 0.9322 (mtmm) cc_final: 0.9038 (mtpp) REVERT: s 30 SER cc_start: 0.9598 (p) cc_final: 0.9288 (p) REVERT: s 62 ASP cc_start: 0.8353 (p0) cc_final: 0.8144 (p0) REVERT: s 84 ARG cc_start: 0.9039 (mmt180) cc_final: 0.8758 (mmt90) REVERT: s 88 ARG cc_start: 0.8918 (mmm-85) cc_final: 0.8714 (mmm-85) REVERT: s 94 ASP cc_start: 0.7836 (m-30) cc_final: 0.7580 (m-30) REVERT: t 28 ASN cc_start: 0.9231 (t0) cc_final: 0.8719 (t0) REVERT: t 33 LYS cc_start: 0.8627 (mtpt) cc_final: 0.8144 (mttp) REVERT: t 48 GLN cc_start: 0.9097 (mt0) cc_final: 0.8881 (mt0) REVERT: t 79 ASP cc_start: 0.8805 (p0) cc_final: 0.8596 (p0) REVERT: u 5 ARG cc_start: 0.8887 (mtt180) cc_final: 0.8654 (mtt90) REVERT: u 8 ASP cc_start: 0.8780 (m-30) cc_final: 0.8580 (m-30) REVERT: u 9 GLU cc_start: 0.8668 (tm-30) cc_final: 0.8057 (tm-30) REVERT: u 13 LEU cc_start: 0.9561 (mt) cc_final: 0.9292 (mp) REVERT: u 17 ASP cc_start: 0.9097 (m-30) cc_final: 0.8862 (m-30) REVERT: u 21 ARG cc_start: 0.8985 (ttp-110) cc_final: 0.8500 (mtp-110) REVERT: u 34 ILE cc_start: 0.9633 (mt) cc_final: 0.9231 (pt) REVERT: u 61 GLU cc_start: 0.8721 (mp0) cc_final: 0.8279 (mm-30) REVERT: u 72 PHE cc_start: 0.9363 (t80) cc_final: 0.8956 (t80) REVERT: u 80 ASP cc_start: 0.7809 (t70) cc_final: 0.7548 (t0) REVERT: v 2 PHE cc_start: 0.8738 (m-10) cc_final: 0.8036 (m-80) REVERT: v 41 GLU cc_start: 0.8232 (pp20) cc_final: 0.7849 (pp20) REVERT: v 46 LYS cc_start: 0.9527 (mmtm) cc_final: 0.9096 (tppp) REVERT: v 55 GLU cc_start: 0.9121 (mp0) cc_final: 0.8484 (mp0) REVERT: v 87 GLN cc_start: 0.9238 (mt0) cc_final: 0.8858 (mt0) REVERT: w 20 LYS cc_start: 0.9294 (mmtt) cc_final: 0.8990 (mmtt) REVERT: w 31 SER cc_start: 0.9572 (m) cc_final: 0.9315 (m) REVERT: w 66 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7488 (mt-10) REVERT: w 72 ASN cc_start: 0.9388 (m110) cc_final: 0.9064 (m110) REVERT: y 5 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8445 (mm-30) REVERT: y 8 GLU cc_start: 0.8616 (mp0) cc_final: 0.7889 (mp0) REVERT: y 58 ASN cc_start: 0.9041 (t0) cc_final: 0.8827 (t0) REVERT: z 47 ILE cc_start: 0.9618 (mt) cc_final: 0.9368 (pp) REVERT: z 48 ASN cc_start: 0.9440 (t0) cc_final: 0.9166 (t0) REVERT: z 55 LYS cc_start: 0.9191 (tttm) cc_final: 0.8893 (ptmm) REVERT: A 12 ILE cc_start: 0.9450 (pt) cc_final: 0.9134 (pp) REVERT: A 20 ASN cc_start: 0.8010 (t0) cc_final: 0.7664 (t0) REVERT: A 23 LYS cc_start: 0.8968 (tppp) cc_final: 0.8740 (mmtp) REVERT: A 24 ILE cc_start: 0.9359 (pt) cc_final: 0.9102 (pp) REVERT: A 31 ASP cc_start: 0.8226 (m-30) cc_final: 0.7698 (m-30) REVERT: A 33 ASN cc_start: 0.9095 (t0) cc_final: 0.8893 (t0) REVERT: B 35 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7129 (mt-10) REVERT: D 1 MET cc_start: 0.7967 (mmm) cc_final: 0.7685 (mmm) REVERT: F 4 ARG cc_start: 0.8731 (mmt90) cc_final: 0.8474 (mmt90) REVERT: F 9 LYS cc_start: 0.9543 (mtmt) cc_final: 0.9286 (mtmm) REVERT: F 26 ILE cc_start: 0.8938 (pt) cc_final: 0.8638 (pp) REVERT: G 26 MET cc_start: 0.8709 (mtp) cc_final: 0.8504 (mtp) REVERT: G 114 LYS cc_start: 0.9511 (mtmt) cc_final: 0.9108 (mtpp) REVERT: G 173 LYS cc_start: 0.9228 (tptt) cc_final: 0.8938 (ttpp) REVERT: G 222 GLU cc_start: 0.8862 (mp0) cc_final: 0.8636 (mp0) REVERT: H 101 ASN cc_start: 0.9099 (m-40) cc_final: 0.8827 (m-40) REVERT: H 106 ARG cc_start: 0.8621 (mmt-90) cc_final: 0.8313 (mmp80) REVERT: H 111 ASP cc_start: 0.8605 (t70) cc_final: 0.8261 (t70) REVERT: H 169 GLU cc_start: 0.7912 (tm-30) cc_final: 0.6918 (tm-30) REVERT: H 182 ASP cc_start: 0.8211 (m-30) cc_final: 0.7707 (m-30) REVERT: I 31 CYS cc_start: 0.7466 (p) cc_final: 0.7111 (t) REVERT: I 58 GLN cc_start: 0.9083 (mm110) cc_final: 0.8603 (mm110) REVERT: I 77 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8138 (tp30) REVERT: I 99 ASN cc_start: 0.9118 (t0) cc_final: 0.8781 (t0) REVERT: I 123 MET cc_start: 0.8246 (ttp) cc_final: 0.7761 (tmm) REVERT: I 189 ASP cc_start: 0.9370 (m-30) cc_final: 0.9001 (m-30) REVERT: J 60 GLN cc_start: 0.8719 (pp30) cc_final: 0.8072 (tm-30) REVERT: J 155 LYS cc_start: 0.9125 (pttt) cc_final: 0.8878 (pttt) REVERT: K 14 GLN cc_start: 0.9284 (mp10) cc_final: 0.9008 (mp10) REVERT: K 21 MET cc_start: 0.8725 (mtp) cc_final: 0.8317 (ttp) REVERT: K 25 TYR cc_start: 0.9216 (m-10) cc_final: 0.8760 (m-10) REVERT: K 40 GLU cc_start: 0.7180 (tt0) cc_final: 0.6611 (pt0) REVERT: K 42 TRP cc_start: 0.9067 (m-10) cc_final: 0.8742 (m-10) REVERT: K 65 GLU cc_start: 0.8799 (tt0) cc_final: 0.8138 (tm-30) REVERT: K 73 GLU cc_start: 0.8932 (pm20) cc_final: 0.8648 (mp0) REVERT: K 81 ASN cc_start: 0.9440 (t0) cc_final: 0.9028 (t0) REVERT: L 14 ASP cc_start: 0.8643 (t70) cc_final: 0.8429 (t0) REVERT: L 112 ASP cc_start: 0.7499 (m-30) cc_final: 0.7193 (m-30) REVERT: L 117 LEU cc_start: 0.9292 (tp) cc_final: 0.8855 (tm) REVERT: L 142 ARG cc_start: 0.8759 (mtt90) cc_final: 0.8472 (ttm110) REVERT: M 4 ASP cc_start: 0.8631 (t0) cc_final: 0.8410 (t0) REVERT: M 66 GLN cc_start: 0.8955 (mp-120) cc_final: 0.8670 (mm110) REVERT: M 79 ARG cc_start: 0.9441 (ptt90) cc_final: 0.9191 (ptt90) REVERT: M 87 ARG cc_start: 0.8525 (mtm-85) cc_final: 0.8047 (mtp180) REVERT: N 5 TYR cc_start: 0.8848 (m-80) cc_final: 0.8432 (m-80) REVERT: N 27 ILE cc_start: 0.9448 (mt) cc_final: 0.9142 (mm) REVERT: N 31 GLN cc_start: 0.9090 (mp10) cc_final: 0.8878 (mp10) REVERT: N 63 TYR cc_start: 0.8768 (t80) cc_final: 0.8373 (t80) REVERT: N 89 TYR cc_start: 0.7853 (t80) cc_final: 0.7582 (t80) REVERT: N 93 LEU cc_start: 0.9380 (mt) cc_final: 0.9152 (mm) REVERT: N 115 VAL cc_start: 0.9669 (p) cc_final: 0.9443 (t) REVERT: O 8 ILE cc_start: 0.9455 (mt) cc_final: 0.9223 (pp) REVERT: O 16 ARG cc_start: 0.8161 (ptt180) cc_final: 0.7764 (ptp90) REVERT: O 17 LEU cc_start: 0.9644 (tp) cc_final: 0.9384 (tp) REVERT: O 20 GLN cc_start: 0.9120 (pp30) cc_final: 0.8848 (pp30) REVERT: O 31 ARG cc_start: 0.8799 (ppt170) cc_final: 0.8393 (ppt90) REVERT: O 46 LYS cc_start: 0.9379 (mttm) cc_final: 0.8993 (mttm) REVERT: O 66 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7570 (mt-10) REVERT: O 73 LEU cc_start: 0.9260 (tp) cc_final: 0.9037 (tm) REVERT: O 88 MET cc_start: 0.8493 (tpt) cc_final: 0.8094 (tmm) REVERT: P 14 GLN cc_start: 0.8495 (tm-30) cc_final: 0.8141 (tm-30) REVERT: P 17 ASP cc_start: 0.7747 (t70) cc_final: 0.7511 (t70) REVERT: P 35 ASP cc_start: 0.9021 (p0) cc_final: 0.8795 (p0) REVERT: P 63 GLN cc_start: 0.9171 (tt0) cc_final: 0.8442 (tm-30) REVERT: P 109 ILE cc_start: 0.9220 (mt) cc_final: 0.8901 (mm) REVERT: Q 9 LYS cc_start: 0.9078 (ttpp) cc_final: 0.8877 (ptmm) REVERT: R 10 ASP cc_start: 0.8566 (t70) cc_final: 0.8319 (t0) REVERT: R 22 TYR cc_start: 0.9343 (t80) cc_final: 0.9094 (t80) REVERT: R 43 LYS cc_start: 0.9345 (mtmm) cc_final: 0.9082 (mppt) REVERT: R 51 GLN cc_start: 0.8934 (mt0) cc_final: 0.8683 (mt0) REVERT: R 65 GLU cc_start: 0.8354 (tp30) cc_final: 0.8019 (tp30) REVERT: R 68 LEU cc_start: 0.9566 (tp) cc_final: 0.9323 (tp) REVERT: R 71 GLU cc_start: 0.9137 (tt0) cc_final: 0.8840 (tp30) REVERT: R 77 LYS cc_start: 0.9264 (tttm) cc_final: 0.8879 (tppt) REVERT: R 81 ASP cc_start: 0.8283 (m-30) cc_final: 0.8016 (m-30) REVERT: S 18 LYS cc_start: 0.9532 (tttt) cc_final: 0.9193 (tttm) REVERT: S 19 TYR cc_start: 0.8690 (m-80) cc_final: 0.8253 (m-80) REVERT: S 22 LYS cc_start: 0.8796 (pptt) cc_final: 0.8250 (pptt) REVERT: S 46 LYS cc_start: 0.9330 (tptt) cc_final: 0.9041 (tptp) REVERT: S 78 LEU cc_start: 0.9572 (mt) cc_final: 0.9274 (mm) REVERT: T 67 ASP cc_start: 0.8710 (m-30) cc_final: 0.8214 (m-30) REVERT: T 70 LYS cc_start: 0.9446 (ttpt) cc_final: 0.9139 (mtpp) REVERT: T 79 GLN cc_start: 0.9066 (tt0) cc_final: 0.8715 (tm130) REVERT: U 18 GLN cc_start: 0.8795 (mt0) cc_final: 0.8149 (mt0) REVERT: U 48 GLU cc_start: 0.7447 (tp30) cc_final: 0.6749 (pm20) REVERT: U 53 ASP cc_start: 0.8743 (t0) cc_final: 0.8295 (t70) REVERT: U 77 GLU cc_start: 0.8902 (pt0) cc_final: 0.8654 (pp20) REVERT: V 24 ILE cc_start: 0.9199 (mt) cc_final: 0.8913 (mm) REVERT: V 68 LYS cc_start: 0.9346 (tttt) cc_final: 0.9109 (ttmm) REVERT: W 24 ASP cc_start: 0.8451 (t0) cc_final: 0.7996 (t0) REVERT: W 29 LYS cc_start: 0.9335 (tppp) cc_final: 0.9065 (tppp) REVERT: W 47 ARG cc_start: 0.8408 (mmt-90) cc_final: 0.8083 (mmt-90) REVERT: X 16 LYS cc_start: 0.9035 (mtpp) cc_final: 0.8632 (mmmt) REVERT: X 20 LYS cc_start: 0.9213 (ttpp) cc_final: 0.8718 (mtpp) REVERT: X 43 MET cc_start: 0.8775 (mtp) cc_final: 0.8531 (mtp) REVERT: X 64 GLU cc_start: 0.8853 (tp30) cc_final: 0.8409 (tp30) REVERT: Y 34 VAL cc_start: 0.9547 (m) cc_final: 0.9221 (m) REVERT: Y 53 MET cc_start: 0.9565 (tmm) cc_final: 0.9303 (tmm) REVERT: Y 54 GLN cc_start: 0.9199 (tt0) cc_final: 0.8876 (tt0) REVERT: Y 69 ASN cc_start: 0.9015 (m-40) cc_final: 0.8492 (m-40) REVERT: Y 70 LYS cc_start: 0.8791 (tttt) cc_final: 0.8589 (tttp) REVERT: Z 5 VAL cc_start: 0.8569 (t) cc_final: 0.8103 (t) REVERT: Z 44 ARG cc_start: 0.7844 (mtt180) cc_final: 0.7442 (mtt180) REVERT: Z 55 HIS cc_start: 0.8472 (t70) cc_final: 0.8022 (t-170) REVERT: Z 61 ARG cc_start: 0.7700 (ppt170) cc_final: 0.6707 (pmm150) outliers start: 29 outliers final: 18 residues processed: 2063 average time/residue: 2.1146 time to fit residues: 6286.2840 Evaluate side-chains 1741 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1723 time to evaluate : 6.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain T residue 20 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 890 optimal weight: 6.9990 chunk 799 optimal weight: 3.9990 chunk 443 optimal weight: 10.0000 chunk 273 optimal weight: 10.0000 chunk 539 optimal weight: 8.9990 chunk 427 optimal weight: 8.9990 chunk 826 optimal weight: 10.0000 chunk 319 optimal weight: 0.7980 chunk 502 optimal weight: 0.8980 chunk 615 optimal weight: 30.0000 chunk 958 optimal weight: 0.8980 overall best weight: 2.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 52 HIS b 152 GLN b 238 ASN c 150 GLN d 94 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 HIS f 47 ASN g 28 ASN a 57 GLN a 165 ASN i 110 GLN j 40 HIS j 58 ASN j 135 GLN j 136 GLN l 4 ASN l 104 GLN m 13 HIS m 45 GLN m 88 ASN n 3 HIS n 11 ASN n 18 GLN o 98 GLN p 2 ASN p 11 GLN q 19 GLN q 43 GLN r 43 ASN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN ** v 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 80 HIS w 8 ASN w 46 ASN w 72 ASN y 27 ASN y 45 GLN ** A 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 65 ASN B 5 ASN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 HIS I 73 ASN I 88 ASN ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 121 ASN J 131 ASN J 134 ASN J 145 ASN K 3 HIS K 63 ASN M 3 GLN N 31 GLN N 49 GLN N 109 GLN O 15 HIS O 64 GLN O 70 HIS P 39 ASN Q 45 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 99 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN T 45 HIS U 9 HIS U 26 ASN V 8 GLN V 30 HIS W 51 GLN X 68 HIS Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8924 moved from start: 0.1768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 161909 Z= 0.198 Angle : 0.626 11.309 242063 Z= 0.324 Chirality : 0.037 0.319 30929 Planarity : 0.005 0.078 13090 Dihedral : 23.553 178.340 80679 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 12.25 Ramachandran Plot: Outliers : 0.45 % Allowed : 7.68 % Favored : 91.87 % Rotamer: Outliers : 5.38 % Allowed : 21.41 % Favored : 73.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.26 % 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: -3.21 (0.09), residues: 5976 helix: -1.97 (0.10), residues: 1838 sheet: -1.73 (0.15), residues: 1066 loop : -2.38 (0.10), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP b 212 HIS 0.012 0.001 HIS d 165 PHE 0.045 0.001 PHE Z 36 TYR 0.023 0.001 TYR Z 37 ARG 0.011 0.001 ARG W 42 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2182 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1915 time to evaluate : 6.506 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: b 65 ASP cc_start: 0.8282 (t0) cc_final: 0.7979 (t0) REVERT: b 113 ASP cc_start: 0.8886 (m-30) cc_final: 0.8625 (m-30) REVERT: b 250 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8416 (tm-30) REVERT: c 39 ASP cc_start: 0.8867 (p0) cc_final: 0.8496 (p0) REVERT: c 58 ASN cc_start: 0.8579 (p0) cc_final: 0.8322 (p0) REVERT: c 81 GLU cc_start: 0.7757 (tt0) cc_final: 0.7465 (tt0) REVERT: c 161 MET cc_start: 0.8961 (mtp) cc_final: 0.8397 (mtt) REVERT: c 181 ASP cc_start: 0.8205 (t0) cc_final: 0.7044 (t0) REVERT: d 67 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7895 (mtp180) REVERT: d 115 GLN cc_start: 0.8778 (mm-40) cc_final: 0.8547 (mm110) REVERT: d 136 GLN cc_start: 0.9276 (tp-100) cc_final: 0.8988 (tp40) REVERT: d 145 ASP cc_start: 0.8154 (t0) cc_final: 0.7908 (t0) REVERT: e 10 GLU cc_start: 0.8645 (mp0) cc_final: 0.8442 (mp0) REVERT: e 82 TYR cc_start: 0.8459 (m-10) cc_final: 0.8200 (m-10) REVERT: e 93 GLU cc_start: 0.8475 (tp30) cc_final: 0.8176 (tp30) REVERT: e 97 GLU cc_start: 0.8815 (mt-10) cc_final: 0.8183 (mt-10) REVERT: e 100 GLU cc_start: 0.8867 (pt0) cc_final: 0.8590 (pp20) REVERT: f 61 TRP cc_start: 0.9122 (m100) cc_final: 0.8912 (m100) REVERT: f 72 ASN cc_start: 0.9263 (t0) cc_final: 0.9010 (t0) REVERT: f 82 PHE cc_start: 0.8563 (m-80) cc_final: 0.8331 (m-80) REVERT: f 100 ASN cc_start: 0.9029 (p0) cc_final: 0.8306 (p0) REVERT: f 115 GLN cc_start: 0.8991 (tt0) cc_final: 0.8549 (tm-30) REVERT: f 142 GLN cc_start: 0.8835 (tp40) cc_final: 0.8415 (mm-40) REVERT: f 146 ASP cc_start: 0.8695 (m-30) cc_final: 0.8416 (m-30) REVERT: f 154 GLU cc_start: 0.8494 (pp20) cc_final: 0.8117 (pm20) REVERT: g 6 LEU cc_start: 0.8839 (mm) cc_final: 0.8623 (mm) REVERT: g 30 LEU cc_start: 0.8427 (mp) cc_final: 0.8217 (mp) REVERT: g 60 GLU cc_start: 0.8627 (tm-30) cc_final: 0.8179 (mp0) REVERT: g 70 GLU cc_start: 0.7238 (tt0) cc_final: 0.6335 (tm-30) REVERT: g 129 GLU cc_start: 0.5868 (tt0) cc_final: 0.5419 (mm-30) REVERT: h 15 VAL cc_start: 0.4814 (m) cc_final: 0.4561 (p) REVERT: h 38 MET cc_start: 0.0312 (mmt) cc_final: -0.1409 (mtt) REVERT: i 12 VAL cc_start: -0.1244 (t) cc_final: -0.1723 (p) REVERT: i 50 LYS cc_start: 0.2421 (mmtm) cc_final: 0.1793 (mttp) REVERT: i 60 VAL cc_start: 0.4324 (m) cc_final: 0.4044 (t) REVERT: i 116 MET cc_start: 0.0797 (mmp) cc_final: -0.1789 (tpt) REVERT: i 135 MET cc_start: -0.2696 (mmt) cc_final: -0.4098 (ttt) REVERT: j 1 MET cc_start: 0.8336 (OUTLIER) cc_final: 0.7611 (pmt) REVERT: j 138 GLN cc_start: 0.8512 (mm110) cc_final: 0.8285 (mm110) REVERT: k 7 MET cc_start: 0.8467 (mmm) cc_final: 0.8266 (mmt) REVERT: k 53 LYS cc_start: 0.8957 (ptpt) cc_final: 0.8464 (ptpp) REVERT: k 104 THR cc_start: 0.9534 (p) cc_final: 0.9211 (m) REVERT: k 106 GLU cc_start: 0.8658 (mp0) cc_final: 0.8206 (mp0) REVERT: l 58 TYR cc_start: 0.8607 (p90) cc_final: 0.7935 (p90) REVERT: l 105 ILE cc_start: 0.9684 (mt) cc_final: 0.9346 (tp) REVERT: m 103 TYR cc_start: 0.9189 (m-80) cc_final: 0.8948 (m-80) REVERT: m 106 ASP cc_start: 0.8750 (t0) cc_final: 0.8372 (m-30) REVERT: m 115 GLU cc_start: 0.8677 (pp20) cc_final: 0.8432 (pp20) REVERT: m 136 MET cc_start: 0.8558 (ttp) cc_final: 0.7840 (ttp) REVERT: n 9 GLN cc_start: 0.8285 (tt0) cc_final: 0.7932 (tt0) REVERT: n 72 ASP cc_start: 0.8661 (t0) cc_final: 0.8242 (t0) REVERT: n 75 ILE cc_start: 0.9560 (mm) cc_final: 0.9317 (mp) REVERT: n 107 ASN cc_start: 0.9429 (t0) cc_final: 0.9221 (t160) REVERT: n 114 GLU cc_start: 0.8222 (pt0) cc_final: 0.7976 (pm20) REVERT: n 117 ASP cc_start: 0.7314 (OUTLIER) cc_final: 0.7104 (m-30) REVERT: o 19 GLN cc_start: 0.9269 (tt0) cc_final: 0.8878 (tm-30) REVERT: o 20 GLU cc_start: 0.8745 (pp20) cc_final: 0.8526 (pp20) REVERT: o 55 GLU cc_start: 0.7375 (mp0) cc_final: 0.7164 (mp0) REVERT: o 64 TYR cc_start: 0.8975 (t80) cc_final: 0.8720 (t80) REVERT: o 93 ASP cc_start: 0.8962 (t0) cc_final: 0.8741 (t0) REVERT: o 104 GLN cc_start: 0.9350 (tt0) cc_final: 0.9045 (tt0) REVERT: o 108 ASP cc_start: 0.9130 (m-30) cc_final: 0.8834 (m-30) REVERT: p 6 GLN cc_start: 0.8730 (tt0) cc_final: 0.8372 (tm-30) REVERT: p 8 GLU cc_start: 0.8495 (mt-10) cc_final: 0.8202 (mt-10) REVERT: p 10 GLU cc_start: 0.8352 (pt0) cc_final: 0.7578 (pt0) REVERT: p 81 ASP cc_start: 0.9120 (t70) cc_final: 0.8880 (t0) REVERT: p 84 SER cc_start: 0.9155 (t) cc_final: 0.8298 (t) REVERT: q 86 SER cc_start: 0.9580 (m) cc_final: 0.9319 (p) REVERT: q 96 ASP cc_start: 0.8702 (t70) cc_final: 0.7912 (t0) REVERT: q 100 PHE cc_start: 0.9023 (m-80) cc_final: 0.8679 (m-80) REVERT: r 1 MET cc_start: 0.8954 (tpp) cc_final: 0.8652 (tpp) REVERT: r 32 THR cc_start: 0.9025 (OUTLIER) cc_final: 0.8591 (p) REVERT: r 59 ILE cc_start: 0.9571 (mm) cc_final: 0.9280 (mp) REVERT: r 60 LYS cc_start: 0.9296 (mtmm) cc_final: 0.9004 (mtpp) REVERT: r 71 LYS cc_start: 0.9637 (OUTLIER) cc_final: 0.9201 (ttpp) REVERT: r 95 ASP cc_start: 0.8478 (OUTLIER) cc_final: 0.8169 (p0) REVERT: s 62 ASP cc_start: 0.8120 (p0) cc_final: 0.7616 (p0) REVERT: s 109 ASP cc_start: 0.8820 (OUTLIER) cc_final: 0.8561 (p0) REVERT: t 1 MET cc_start: 0.5114 (ttm) cc_final: 0.4816 (ttm) REVERT: t 6 ARG cc_start: 0.9181 (OUTLIER) cc_final: 0.8864 (tpm-80) REVERT: t 25 GLU cc_start: 0.8246 (pp20) cc_final: 0.8015 (pp20) REVERT: t 26 LYS cc_start: 0.9395 (tttt) cc_final: 0.9160 (ttmm) REVERT: t 28 ASN cc_start: 0.9260 (t0) cc_final: 0.8791 (t0) REVERT: t 30 ILE cc_start: 0.9264 (OUTLIER) cc_final: 0.8900 (pp) REVERT: t 33 LYS cc_start: 0.8523 (mtpt) cc_final: 0.8198 (mttp) REVERT: t 73 ARG cc_start: 0.8947 (mtm-85) cc_final: 0.8745 (mtm-85) REVERT: t 79 ASP cc_start: 0.9064 (p0) cc_final: 0.8599 (p0) REVERT: u 9 GLU cc_start: 0.8722 (tm-30) cc_final: 0.7991 (tm-30) REVERT: u 17 ASP cc_start: 0.9056 (m-30) cc_final: 0.8841 (m-30) REVERT: u 21 ARG cc_start: 0.8864 (ttp-110) cc_final: 0.8326 (mtp-110) REVERT: u 34 ILE cc_start: 0.9568 (mt) cc_final: 0.9214 (pt) REVERT: u 61 GLU cc_start: 0.8705 (mp0) cc_final: 0.8183 (mm-30) REVERT: u 72 PHE cc_start: 0.9366 (t80) cc_final: 0.8798 (t80) REVERT: v 2 PHE cc_start: 0.8614 (m-10) cc_final: 0.8207 (m-80) REVERT: v 25 LYS cc_start: 0.9103 (mtmm) cc_final: 0.8822 (mtpp) REVERT: v 41 GLU cc_start: 0.8061 (pp20) cc_final: 0.7314 (pp20) REVERT: v 46 LYS cc_start: 0.9449 (mmtm) cc_final: 0.9113 (tppp) REVERT: v 55 GLU cc_start: 0.9147 (mp0) cc_final: 0.8833 (mp0) REVERT: v 87 GLN cc_start: 0.8995 (mt0) cc_final: 0.8759 (mt0) REVERT: w 31 SER cc_start: 0.9388 (m) cc_final: 0.9126 (m) REVERT: w 51 ARG cc_start: 0.8699 (ttp80) cc_final: 0.8471 (ttt90) REVERT: w 60 ASP cc_start: 0.8348 (m-30) cc_final: 0.8055 (m-30) REVERT: w 66 GLU cc_start: 0.7919 (mt-10) cc_final: 0.7512 (mt-10) REVERT: w 68 LYS cc_start: 0.9173 (OUTLIER) cc_final: 0.8914 (ptpp) REVERT: w 72 ASN cc_start: 0.9305 (m-40) cc_final: 0.9008 (m-40) REVERT: x 16 ASN cc_start: 0.8721 (OUTLIER) cc_final: 0.8398 (m-40) REVERT: y 1 MET cc_start: 0.7363 (ttt) cc_final: 0.7027 (ttt) REVERT: y 8 GLU cc_start: 0.8659 (mp0) cc_final: 0.7827 (mp0) REVERT: y 31 GLN cc_start: 0.8808 (tt0) cc_final: 0.8582 (tt0) REVERT: z 24 LEU cc_start: 0.9397 (tp) cc_final: 0.9178 (tm) REVERT: z 39 ASP cc_start: 0.8696 (t0) cc_final: 0.8316 (t0) REVERT: z 48 ASN cc_start: 0.9436 (t0) cc_final: 0.9236 (t0) REVERT: A 8 LYS cc_start: 0.9327 (tppp) cc_final: 0.9071 (tppp) REVERT: A 25 ARG cc_start: 0.8549 (mtp180) cc_final: 0.8125 (mmm-85) REVERT: A 56 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.8024 (tpp80) REVERT: A 63 ARG cc_start: 0.8511 (mtp85) cc_final: 0.8306 (mtt90) REVERT: B 27 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8481 (mm) REVERT: B 35 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7058 (mt-10) REVERT: B 36 LYS cc_start: 0.9426 (OUTLIER) cc_final: 0.8414 (mtpp) REVERT: F 4 ARG cc_start: 0.8669 (mmt90) cc_final: 0.8467 (mmt90) REVERT: F 9 LYS cc_start: 0.9520 (mtmt) cc_final: 0.9276 (mtmm) REVERT: F 22 VAL cc_start: 0.9219 (t) cc_final: 0.8859 (p) REVERT: F 26 ILE cc_start: 0.9062 (pt) cc_final: 0.8766 (pp) REVERT: G 93 HIS cc_start: 0.9155 (m-70) cc_final: 0.8953 (m170) REVERT: H 101 ASN cc_start: 0.9102 (m-40) cc_final: 0.8816 (m-40) REVERT: H 106 ARG cc_start: 0.8586 (mmt-90) cc_final: 0.8281 (mmp80) REVERT: H 138 GLN cc_start: 0.9024 (mt0) cc_final: 0.8790 (mp10) REVERT: H 169 GLU cc_start: 0.7734 (tm-30) cc_final: 0.6900 (tm-30) REVERT: I 58 GLN cc_start: 0.8898 (mm110) cc_final: 0.8517 (mm110) REVERT: I 151 GLN cc_start: 0.7622 (tp-100) cc_final: 0.7223 (tt0) REVERT: I 189 ASP cc_start: 0.9378 (m-30) cc_final: 0.8959 (m-30) REVERT: J 40 ASP cc_start: 0.9133 (p0) cc_final: 0.7443 (p0) REVERT: J 42 ASN cc_start: 0.9213 (t0) cc_final: 0.8868 (p0) REVERT: J 67 ARG cc_start: 0.9084 (ttm110) cc_final: 0.8414 (ttm110) REVERT: J 68 ARG cc_start: 0.8738 (mtm110) cc_final: 0.8483 (mpp80) REVERT: J 76 ASN cc_start: 0.8914 (t0) cc_final: 0.8411 (t0) REVERT: K 14 GLN cc_start: 0.9256 (mp10) cc_final: 0.9005 (mp10) REVERT: K 21 MET cc_start: 0.9210 (mtp) cc_final: 0.8803 (mtm) REVERT: K 35 LYS cc_start: 0.8625 (mmmt) cc_final: 0.8392 (mmmt) REVERT: K 39 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9016 (tm) REVERT: K 65 GLU cc_start: 0.8784 (tt0) cc_final: 0.8146 (tm-30) REVERT: K 71 ILE cc_start: 0.8907 (pp) cc_final: 0.8676 (pp) REVERT: K 81 ASN cc_start: 0.9461 (t0) cc_final: 0.9015 (t0) REVERT: L 112 ASP cc_start: 0.7479 (m-30) cc_final: 0.7123 (m-30) REVERT: L 121 ASN cc_start: 0.9104 (m-40) cc_final: 0.8731 (m-40) REVERT: M 60 LEU cc_start: 0.9257 (mp) cc_final: 0.9024 (mp) REVERT: M 113 ARG cc_start: 0.8505 (ttm-80) cc_final: 0.8104 (ttm170) REVERT: M 120 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8883 (pp) REVERT: N 5 TYR cc_start: 0.8910 (m-80) cc_final: 0.8488 (m-80) REVERT: N 26 LYS cc_start: 0.9134 (ptpp) cc_final: 0.8861 (pmtt) REVERT: N 27 ILE cc_start: 0.9428 (mt) cc_final: 0.9191 (mm) REVERT: N 61 ASP cc_start: 0.8543 (p0) cc_final: 0.8137 (p0) REVERT: N 89 TYR cc_start: 0.7899 (t80) cc_final: 0.7673 (t80) REVERT: N 94 ARG cc_start: 0.8457 (mtp180) cc_final: 0.7434 (mpt-90) REVERT: N 111 GLU cc_start: 0.8735 (tt0) cc_final: 0.8525 (tt0) REVERT: N 115 VAL cc_start: 0.9680 (p) cc_final: 0.9445 (t) REVERT: O 8 ILE cc_start: 0.9480 (mt) cc_final: 0.9184 (pp) REVERT: O 16 ARG cc_start: 0.8264 (ptt180) cc_final: 0.7859 (ptp90) REVERT: O 17 LEU cc_start: 0.9559 (tp) cc_final: 0.9354 (tp) REVERT: O 20 GLN cc_start: 0.9165 (pp30) cc_final: 0.8863 (pp30) REVERT: O 31 ARG cc_start: 0.8806 (ppt170) cc_final: 0.8404 (ppt90) REVERT: O 73 LEU cc_start: 0.9097 (tp) cc_final: 0.8875 (tm) REVERT: P 14 GLN cc_start: 0.8703 (tm-30) cc_final: 0.8271 (tm-30) REVERT: P 63 GLN cc_start: 0.9137 (tt0) cc_final: 0.8399 (tm-30) REVERT: P 118 ASN cc_start: 0.8171 (t0) cc_final: 0.7950 (m-40) REVERT: Q 2 THR cc_start: 0.8919 (m) cc_final: 0.8478 (p) REVERT: Q 9 LYS cc_start: 0.9019 (ttpp) cc_final: 0.8756 (ptmm) REVERT: R 10 ASP cc_start: 0.8502 (t70) cc_final: 0.8207 (t0) REVERT: R 22 TYR cc_start: 0.9303 (t80) cc_final: 0.9061 (t80) REVERT: R 49 GLU cc_start: 0.8589 (tp30) cc_final: 0.8256 (tp30) REVERT: R 58 GLU cc_start: 0.9032 (tp30) cc_final: 0.8471 (mt-10) REVERT: R 65 GLU cc_start: 0.8077 (tp30) cc_final: 0.7709 (tp30) REVERT: R 68 LEU cc_start: 0.9556 (tp) cc_final: 0.9267 (tp) REVERT: R 71 GLU cc_start: 0.9179 (tt0) cc_final: 0.8853 (tp30) REVERT: R 74 MET cc_start: 0.8613 (ppp) cc_final: 0.8343 (ppp) REVERT: R 77 LYS cc_start: 0.9071 (tttm) cc_final: 0.8684 (ttpp) REVERT: S 18 LYS cc_start: 0.9507 (tttt) cc_final: 0.9085 (tttm) REVERT: S 19 TYR cc_start: 0.8567 (m-80) cc_final: 0.8184 (m-80) REVERT: S 22 LYS cc_start: 0.8933 (pptt) cc_final: 0.8381 (pptt) REVERT: S 42 ASN cc_start: 0.9285 (m-40) cc_final: 0.8911 (p0) REVERT: S 46 LYS cc_start: 0.9044 (tptt) cc_final: 0.8826 (tptm) REVERT: S 78 LEU cc_start: 0.9557 (mt) cc_final: 0.9305 (mm) REVERT: S 85 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.6933 (tm-30) REVERT: S 89 ARG cc_start: 0.8737 (ttm170) cc_final: 0.8472 (ttm110) REVERT: S 91 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8304 (mt-10) REVERT: T 20 ASP cc_start: 0.8595 (t0) cc_final: 0.8285 (t0) REVERT: T 25 GLU cc_start: 0.8779 (mp0) cc_final: 0.8230 (mp0) REVERT: T 67 ASP cc_start: 0.8670 (m-30) cc_final: 0.8424 (m-30) REVERT: T 79 GLN cc_start: 0.8975 (tt0) cc_final: 0.8502 (tm-30) REVERT: U 48 GLU cc_start: 0.7520 (tp30) cc_final: 0.6981 (pm20) REVERT: U 53 ASP cc_start: 0.8808 (t0) cc_final: 0.8319 (t0) REVERT: V 15 LYS cc_start: 0.9165 (mtpp) cc_final: 0.8886 (mtpp) REVERT: V 17 GLU cc_start: 0.8342 (tt0) cc_final: 0.7817 (tm-30) REVERT: V 18 LYS cc_start: 0.9216 (mtmm) cc_final: 0.8882 (mtmm) REVERT: V 68 LYS cc_start: 0.9315 (tttt) cc_final: 0.9071 (ttmm) REVERT: V 76 ARG cc_start: 0.8600 (ptt90) cc_final: 0.8385 (ptt90) REVERT: W 24 ASP cc_start: 0.8428 (t0) cc_final: 0.7903 (t0) REVERT: W 29 LYS cc_start: 0.9324 (tppp) cc_final: 0.9047 (tppp) REVERT: X 14 LEU cc_start: 0.9419 (tp) cc_final: 0.9189 (tt) REVERT: X 16 LYS cc_start: 0.8974 (mtpp) cc_final: 0.8030 (mmmt) REVERT: X 20 LYS cc_start: 0.8913 (ttpp) cc_final: 0.8604 (mtpp) REVERT: X 64 GLU cc_start: 0.8721 (tp30) cc_final: 0.8173 (tp30) REVERT: Y 14 GLU cc_start: 0.8468 (tp30) cc_final: 0.7946 (tp30) REVERT: Y 70 LYS cc_start: 0.8747 (tttt) cc_final: 0.8524 (tttp) REVERT: Z 55 HIS cc_start: 0.8326 (t70) cc_final: 0.7917 (t-90) outliers start: 267 outliers final: 103 residues processed: 2011 average time/residue: 2.2202 time to fit residues: 6643.3527 Evaluate side-chains 1850 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 1729 time to evaluate : 6.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 250 GLN Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 6 ARG Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain A residue 56 ARG Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 28 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 159 SER Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 85 GLU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Z residue 65 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 532 optimal weight: 1.9990 chunk 297 optimal weight: 10.0000 chunk 797 optimal weight: 5.9990 chunk 652 optimal weight: 9.9990 chunk 264 optimal weight: 20.0000 chunk 959 optimal weight: 40.0000 chunk 1036 optimal weight: 0.8980 chunk 854 optimal weight: 3.9990 chunk 951 optimal weight: 20.0000 chunk 327 optimal weight: 10.0000 chunk 769 optimal weight: 5.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 173 GLN d 94 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** f 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN j 67 ASN j 136 GLN k 3 GLN n 23 ASN p 2 ASN p 11 GLN p 14 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 31 GLN w 46 ASN y 45 GLN A 61 ASN B 5 ASN ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 177 ASN H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 11 GLN K 63 ASN ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 30 ASN N 49 GLN N 109 GLN O 64 GLN P 21 HIS ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 111 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN U 26 ASN ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 55 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8921 moved from start: 0.2124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 161909 Z= 0.238 Angle : 0.586 11.279 242063 Z= 0.305 Chirality : 0.035 0.308 30929 Planarity : 0.005 0.080 13090 Dihedral : 23.407 178.773 80669 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.43 % Favored : 91.21 % Rotamer: Outliers : 6.09 % Allowed : 25.12 % Favored : 68.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.19 % 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: -2.40 (0.10), residues: 5976 helix: -0.93 (0.12), residues: 1861 sheet: -1.44 (0.15), residues: 1051 loop : -2.07 (0.10), residues: 3064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP b 212 HIS 0.013 0.001 HIS d 165 PHE 0.035 0.001 PHE Z 36 TYR 0.036 0.002 TYR Z 37 ARG 0.013 0.001 ARG y 7 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2105 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1803 time to evaluate : 6.384 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: b 65 ASP cc_start: 0.8344 (t0) cc_final: 0.8044 (t0) REVERT: b 113 ASP cc_start: 0.8882 (m-30) cc_final: 0.8563 (m-30) REVERT: c 39 ASP cc_start: 0.8822 (p0) cc_final: 0.8525 (p0) REVERT: c 58 ASN cc_start: 0.8536 (p0) cc_final: 0.8314 (p0) REVERT: c 161 MET cc_start: 0.9051 (mtp) cc_final: 0.8553 (mtt) REVERT: c 173 GLN cc_start: 0.8767 (mt0) cc_final: 0.8556 (mt0) REVERT: d 67 ARG cc_start: 0.8872 (OUTLIER) cc_final: 0.7944 (mtp180) REVERT: d 115 GLN cc_start: 0.8852 (mm-40) cc_final: 0.8539 (mp10) REVERT: d 145 ASP cc_start: 0.8145 (t0) cc_final: 0.7914 (t0) REVERT: d 168 ASP cc_start: 0.7825 (t0) cc_final: 0.7612 (t0) REVERT: e 82 TYR cc_start: 0.8489 (m-10) cc_final: 0.8230 (m-10) REVERT: e 93 GLU cc_start: 0.8502 (tp30) cc_final: 0.8215 (tp30) REVERT: e 97 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8348 (mt-10) REVERT: e 100 GLU cc_start: 0.8862 (pt0) cc_final: 0.8591 (pp20) REVERT: e 117 SER cc_start: 0.8602 (t) cc_final: 0.7856 (t) REVERT: e 164 GLU cc_start: 0.9117 (mt-10) cc_final: 0.8841 (mt-10) REVERT: f 61 TRP cc_start: 0.9104 (m100) cc_final: 0.8892 (m100) REVERT: f 82 PHE cc_start: 0.8591 (m-80) cc_final: 0.8006 (m-80) REVERT: f 100 ASN cc_start: 0.9029 (p0) cc_final: 0.8046 (p0) REVERT: f 115 GLN cc_start: 0.8987 (tt0) cc_final: 0.8596 (tm-30) REVERT: f 127 GLN cc_start: 0.6672 (tm-30) cc_final: 0.5014 (mm-40) REVERT: f 142 GLN cc_start: 0.8904 (tp40) cc_final: 0.8483 (mm-40) REVERT: f 146 ASP cc_start: 0.8734 (m-30) cc_final: 0.8464 (m-30) REVERT: g 1 MET cc_start: 0.8267 (OUTLIER) cc_final: 0.7615 (ttp) REVERT: g 30 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8263 (mp) REVERT: g 60 GLU cc_start: 0.8689 (tm-30) cc_final: 0.8258 (mp0) REVERT: g 70 GLU cc_start: 0.7185 (tt0) cc_final: 0.6289 (tp30) REVERT: g 129 GLU cc_start: 0.6205 (tt0) cc_final: 0.5676 (mm-30) REVERT: h 38 MET cc_start: 0.0516 (mmt) cc_final: -0.1241 (mtt) REVERT: i 80 LYS cc_start: -0.0441 (mttt) cc_final: -0.1081 (ptpt) REVERT: i 116 MET cc_start: 0.0995 (mmp) cc_final: -0.1639 (tpt) REVERT: i 135 MET cc_start: -0.2442 (mmt) cc_final: -0.3344 (mtt) REVERT: j 16 TYR cc_start: 0.9157 (m-80) cc_final: 0.8922 (m-80) REVERT: j 91 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8559 (mt-10) REVERT: j 138 GLN cc_start: 0.8489 (mm110) cc_final: 0.8216 (mm110) REVERT: k 9 ASN cc_start: 0.8859 (m-40) cc_final: 0.8650 (m-40) REVERT: k 104 THR cc_start: 0.9515 (p) cc_final: 0.9238 (m) REVERT: k 106 GLU cc_start: 0.8638 (mp0) cc_final: 0.8192 (mp0) REVERT: l 58 TYR cc_start: 0.8637 (p90) cc_final: 0.8082 (p90) REVERT: l 105 ILE cc_start: 0.9688 (mt) cc_final: 0.9338 (tp) REVERT: m 47 GLU cc_start: 0.8244 (tp30) cc_final: 0.7915 (tp30) REVERT: m 106 ASP cc_start: 0.8692 (t0) cc_final: 0.8279 (m-30) REVERT: n 72 ASP cc_start: 0.8615 (t0) cc_final: 0.8220 (t0) REVERT: n 107 ASN cc_start: 0.9405 (t0) cc_final: 0.9199 (t160) REVERT: n 114 GLU cc_start: 0.8309 (pt0) cc_final: 0.8042 (pm20) REVERT: o 4 LYS cc_start: 0.9281 (ttpp) cc_final: 0.9048 (ttmm) REVERT: o 19 GLN cc_start: 0.9274 (tt0) cc_final: 0.8984 (tm-30) REVERT: o 43 ASN cc_start: 0.8590 (p0) cc_final: 0.7459 (p0) REVERT: o 64 TYR cc_start: 0.8950 (t80) cc_final: 0.8725 (t80) REVERT: o 85 LYS cc_start: 0.9381 (mmmm) cc_final: 0.9124 (mmmm) REVERT: o 87 ILE cc_start: 0.9296 (mp) cc_final: 0.8985 (mp) REVERT: o 104 GLN cc_start: 0.9380 (tt0) cc_final: 0.9142 (tt0) REVERT: o 108 ASP cc_start: 0.9131 (m-30) cc_final: 0.8901 (m-30) REVERT: p 4 ILE cc_start: 0.8813 (pp) cc_final: 0.8333 (mm) REVERT: p 5 LYS cc_start: 0.9007 (tptt) cc_final: 0.8807 (tptt) REVERT: p 6 GLN cc_start: 0.8807 (tt0) cc_final: 0.8384 (tm-30) REVERT: p 8 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8240 (mt-10) REVERT: p 10 GLU cc_start: 0.8476 (pt0) cc_final: 0.7781 (pt0) REVERT: p 37 LYS cc_start: 0.9259 (tttt) cc_final: 0.9043 (tttt) REVERT: p 81 ASP cc_start: 0.9131 (t70) cc_final: 0.8860 (t0) REVERT: p 84 SER cc_start: 0.8897 (t) cc_final: 0.8634 (t) REVERT: q 86 SER cc_start: 0.9573 (m) cc_final: 0.9333 (p) REVERT: q 96 ASP cc_start: 0.8763 (t70) cc_final: 0.7956 (t0) REVERT: q 100 PHE cc_start: 0.9006 (m-80) cc_final: 0.8645 (m-80) REVERT: r 1 MET cc_start: 0.9029 (tpp) cc_final: 0.8692 (tpp) REVERT: r 32 THR cc_start: 0.8939 (OUTLIER) cc_final: 0.8654 (p) REVERT: r 34 GLU cc_start: 0.8354 (mm-30) cc_final: 0.8137 (mm-30) REVERT: r 71 LYS cc_start: 0.9639 (OUTLIER) cc_final: 0.9193 (ttpp) REVERT: s 1 MET cc_start: 0.6923 (ptp) cc_final: 0.6714 (pmm) REVERT: s 62 ASP cc_start: 0.8060 (p0) cc_final: 0.7189 (p0) REVERT: s 109 ASP cc_start: 0.8798 (OUTLIER) cc_final: 0.8373 (p0) REVERT: t 1 MET cc_start: 0.4754 (ttm) cc_final: 0.4381 (ttm) REVERT: t 18 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8377 (tm-30) REVERT: t 25 GLU cc_start: 0.8207 (pp20) cc_final: 0.7937 (pp20) REVERT: t 26 LYS cc_start: 0.9365 (tttt) cc_final: 0.9108 (ttmm) REVERT: t 28 ASN cc_start: 0.9081 (t0) cc_final: 0.8614 (t0) REVERT: t 30 ILE cc_start: 0.9266 (OUTLIER) cc_final: 0.8974 (pp) REVERT: t 33 LYS cc_start: 0.8608 (mtpt) cc_final: 0.8277 (mttp) REVERT: t 56 GLU cc_start: 0.8562 (tp30) cc_final: 0.8167 (tp30) REVERT: t 73 ARG cc_start: 0.8942 (mtm-85) cc_final: 0.8647 (mtm-85) REVERT: t 79 ASP cc_start: 0.9069 (p0) cc_final: 0.8590 (p0) REVERT: u 9 GLU cc_start: 0.8663 (tm-30) cc_final: 0.7898 (tm-30) REVERT: u 17 ASP cc_start: 0.9028 (m-30) cc_final: 0.8826 (m-30) REVERT: u 21 ARG cc_start: 0.8885 (ttp-110) cc_final: 0.8420 (mtp-110) REVERT: u 34 ILE cc_start: 0.9530 (mt) cc_final: 0.9138 (OUTLIER) REVERT: u 61 GLU cc_start: 0.8542 (mp0) cc_final: 0.8252 (mm-30) REVERT: u 72 PHE cc_start: 0.9340 (t80) cc_final: 0.8937 (t80) REVERT: u 80 ASP cc_start: 0.8646 (t0) cc_final: 0.8357 (t0) REVERT: v 2 PHE cc_start: 0.8613 (m-10) cc_final: 0.8195 (m-80) REVERT: v 7 GLU cc_start: 0.8471 (mp0) cc_final: 0.8111 (mp0) REVERT: v 24 ASN cc_start: 0.8816 (t0) cc_final: 0.8452 (t0) REVERT: v 41 GLU cc_start: 0.7978 (pp20) cc_final: 0.7190 (pm20) REVERT: v 46 LYS cc_start: 0.9422 (mmtm) cc_final: 0.9072 (tppp) REVERT: v 51 GLN cc_start: 0.9101 (pp30) cc_final: 0.8827 (pp30) REVERT: v 55 GLU cc_start: 0.9164 (mp0) cc_final: 0.8865 (mp0) REVERT: v 87 GLN cc_start: 0.8995 (mt0) cc_final: 0.8674 (mt0) REVERT: w 31 SER cc_start: 0.9388 (m) cc_final: 0.9080 (m) REVERT: w 66 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7533 (mt-10) REVERT: w 68 LYS cc_start: 0.9153 (mtmt) cc_final: 0.8901 (ptpp) REVERT: w 72 ASN cc_start: 0.9315 (m-40) cc_final: 0.9043 (m-40) REVERT: x 16 ASN cc_start: 0.8704 (OUTLIER) cc_final: 0.8403 (m-40) REVERT: y 5 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8451 (mp0) REVERT: y 8 GLU cc_start: 0.8620 (mp0) cc_final: 0.7729 (mp0) REVERT: y 31 GLN cc_start: 0.8744 (tt0) cc_final: 0.8455 (tt0) REVERT: z 5 LYS cc_start: 0.9117 (mmmt) cc_final: 0.8787 (mmmt) REVERT: A 10 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8505 (mm-30) REVERT: A 20 ASN cc_start: 0.7667 (t0) cc_final: 0.6897 (t0) REVERT: A 23 LYS cc_start: 0.9011 (tppp) cc_final: 0.8614 (mmmm) REVERT: D 1 MET cc_start: 0.7754 (mmm) cc_final: 0.7502 (mmm) REVERT: D 41 ARG cc_start: 0.8217 (OUTLIER) cc_final: 0.8008 (mpp-170) REVERT: F 4 ARG cc_start: 0.8618 (mmt90) cc_final: 0.8362 (mtt-85) REVERT: F 9 LYS cc_start: 0.9517 (mtmt) cc_final: 0.9231 (mtmm) REVERT: F 18 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8311 (tmtm) REVERT: F 22 VAL cc_start: 0.9222 (t) cc_final: 0.8876 (p) REVERT: F 26 ILE cc_start: 0.9021 (pt) cc_final: 0.8709 (pp) REVERT: G 49 PHE cc_start: 0.8822 (t80) cc_final: 0.8451 (t80) REVERT: G 93 HIS cc_start: 0.9144 (m-70) cc_final: 0.8930 (m170) REVERT: H 101 ASN cc_start: 0.9122 (m-40) cc_final: 0.8844 (m-40) REVERT: H 106 ARG cc_start: 0.8563 (mmt-90) cc_final: 0.8251 (mmp80) REVERT: H 153 SER cc_start: 0.9269 (p) cc_final: 0.8669 (t) REVERT: H 169 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7160 (tm-30) REVERT: I 58 GLN cc_start: 0.8889 (mm110) cc_final: 0.8553 (mm110) REVERT: I 77 GLU cc_start: 0.8738 (tp30) cc_final: 0.8371 (tp30) REVERT: I 151 GLN cc_start: 0.7521 (tp-100) cc_final: 0.7082 (mt0) REVERT: I 189 ASP cc_start: 0.9407 (m-30) cc_final: 0.9085 (m-30) REVERT: J 64 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8401 (mm-30) REVERT: J 67 ARG cc_start: 0.8965 (ttm110) cc_final: 0.8438 (ttm110) REVERT: J 76 ASN cc_start: 0.8962 (t0) cc_final: 0.8471 (t0) REVERT: J 129 SER cc_start: 0.9005 (OUTLIER) cc_final: 0.8797 (p) REVERT: K 21 MET cc_start: 0.9325 (mtp) cc_final: 0.9102 (mtm) REVERT: K 25 TYR cc_start: 0.9122 (m-10) cc_final: 0.8916 (m-10) REVERT: K 63 ASN cc_start: 0.8661 (OUTLIER) cc_final: 0.8434 (m-40) REVERT: K 65 GLU cc_start: 0.8734 (tt0) cc_final: 0.8155 (tm-30) REVERT: K 69 GLU cc_start: 0.9020 (pm20) cc_final: 0.8699 (pm20) REVERT: K 81 ASN cc_start: 0.9450 (t0) cc_final: 0.8980 (t0) REVERT: L 73 GLU cc_start: 0.8544 (pt0) cc_final: 0.8289 (pp20) REVERT: L 112 ASP cc_start: 0.7585 (m-30) cc_final: 0.7194 (m-30) REVERT: L 121 ASN cc_start: 0.9168 (m-40) cc_final: 0.8805 (m-40) REVERT: L 142 ARG cc_start: 0.8874 (ttm110) cc_final: 0.8462 (ttm110) REVERT: M 13 ILE cc_start: 0.9567 (mp) cc_final: 0.9344 (mp) REVERT: M 95 MET cc_start: 0.8541 (mtp) cc_final: 0.8283 (ttm) REVERT: M 98 LEU cc_start: 0.9517 (pp) cc_final: 0.8989 (pp) REVERT: M 113 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.8098 (ttm170) REVERT: M 120 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8850 (pp) REVERT: N 26 LYS cc_start: 0.9115 (ptpp) cc_final: 0.8900 (pmtt) REVERT: N 27 ILE cc_start: 0.9470 (mt) cc_final: 0.9147 (mm) REVERT: N 61 ASP cc_start: 0.8522 (p0) cc_final: 0.7167 (p0) REVERT: N 111 GLU cc_start: 0.8771 (tt0) cc_final: 0.8536 (tt0) REVERT: N 115 VAL cc_start: 0.9646 (OUTLIER) cc_final: 0.9414 (t) REVERT: O 8 ILE cc_start: 0.9500 (mt) cc_final: 0.9222 (pp) REVERT: O 16 ARG cc_start: 0.8227 (ptt180) cc_final: 0.7949 (ptp90) REVERT: O 20 GLN cc_start: 0.9170 (pp30) cc_final: 0.8878 (pp30) REVERT: O 53 ILE cc_start: 0.9157 (OUTLIER) cc_final: 0.8897 (tp) REVERT: O 73 LEU cc_start: 0.9000 (tp) cc_final: 0.8796 (tm) REVERT: P 14 GLN cc_start: 0.8733 (tm-30) cc_final: 0.8358 (tm-30) REVERT: P 35 ASP cc_start: 0.8805 (p0) cc_final: 0.8598 (p0) REVERT: P 45 THR cc_start: 0.9164 (p) cc_final: 0.8899 (p) REVERT: P 63 GLN cc_start: 0.9148 (tt0) cc_final: 0.8474 (tm-30) REVERT: P 118 ASN cc_start: 0.8142 (t0) cc_final: 0.7922 (m-40) REVERT: Q 2 THR cc_start: 0.8913 (m) cc_final: 0.8493 (p) REVERT: Q 53 ARG cc_start: 0.8530 (tpp-160) cc_final: 0.8298 (tpp-160) REVERT: Q 75 GLU cc_start: 0.8216 (tp30) cc_final: 0.7518 (tm-30) REVERT: R 3 ILE cc_start: 0.9483 (mm) cc_final: 0.9268 (mp) REVERT: R 47 LEU cc_start: 0.9326 (tp) cc_final: 0.9064 (tm) REVERT: R 49 GLU cc_start: 0.8532 (tp30) cc_final: 0.8223 (tp30) REVERT: R 51 GLN cc_start: 0.9027 (mt0) cc_final: 0.8637 (mt0) REVERT: R 58 GLU cc_start: 0.9089 (tp30) cc_final: 0.8554 (mt-10) REVERT: R 65 GLU cc_start: 0.8095 (tp30) cc_final: 0.7753 (tp30) REVERT: R 68 LEU cc_start: 0.9546 (tp) cc_final: 0.9213 (tp) REVERT: R 71 GLU cc_start: 0.9203 (tt0) cc_final: 0.8864 (tp30) REVERT: R 74 MET cc_start: 0.8681 (ppp) cc_final: 0.8352 (ppp) REVERT: R 81 ASP cc_start: 0.8307 (m-30) cc_final: 0.8017 (m-30) REVERT: S 18 LYS cc_start: 0.9525 (tttt) cc_final: 0.9094 (tttm) REVERT: S 19 TYR cc_start: 0.8630 (m-80) cc_final: 0.8193 (m-80) REVERT: S 22 LYS cc_start: 0.8632 (pptt) cc_final: 0.8342 (pptt) REVERT: S 42 ASN cc_start: 0.9272 (m-40) cc_final: 0.8897 (p0) REVERT: S 78 LEU cc_start: 0.9586 (mt) cc_final: 0.9323 (mm) REVERT: S 85 GLU cc_start: 0.7640 (OUTLIER) cc_final: 0.6881 (tm-30) REVERT: S 89 ARG cc_start: 0.8771 (ttm170) cc_final: 0.8552 (ttm110) REVERT: S 91 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8296 (mt-10) REVERT: T 20 ASP cc_start: 0.8661 (t0) cc_final: 0.8400 (t0) REVERT: T 67 ASP cc_start: 0.8646 (m-30) cc_final: 0.8347 (m-30) REVERT: T 79 GLN cc_start: 0.8965 (tt0) cc_final: 0.8451 (tm-30) REVERT: U 53 ASP cc_start: 0.8774 (t0) cc_final: 0.8238 (t0) REVERT: V 17 GLU cc_start: 0.8284 (tt0) cc_final: 0.7823 (tm-30) REVERT: V 18 LYS cc_start: 0.9226 (mtmm) cc_final: 0.8782 (mtmm) REVERT: V 32 ILE cc_start: 0.9568 (mp) cc_final: 0.9186 (tp) REVERT: V 68 LYS cc_start: 0.9303 (tttt) cc_final: 0.9045 (ttmm) REVERT: V 76 ARG cc_start: 0.8600 (ptt90) cc_final: 0.8329 (ptt90) REVERT: W 24 ASP cc_start: 0.8414 (t0) cc_final: 0.7901 (t0) REVERT: W 29 LYS cc_start: 0.9332 (tppp) cc_final: 0.9054 (tppp) REVERT: W 50 TYR cc_start: 0.8822 (m-80) cc_final: 0.8450 (m-80) REVERT: W 71 ASP cc_start: 0.8300 (p0) cc_final: 0.7168 (p0) REVERT: X 14 LEU cc_start: 0.9464 (tp) cc_final: 0.9222 (tt) REVERT: X 16 LYS cc_start: 0.8744 (mtpp) cc_final: 0.8265 (mmmt) REVERT: X 19 GLU cc_start: 0.8189 (pp20) cc_final: 0.7911 (pp20) REVERT: X 20 LYS cc_start: 0.8934 (ttpp) cc_final: 0.8644 (mtpp) REVERT: X 80 ARG cc_start: 0.7701 (ptm160) cc_final: 0.7461 (ptp-170) REVERT: Y 14 GLU cc_start: 0.8415 (tp30) cc_final: 0.8009 (tp30) REVERT: Y 54 GLN cc_start: 0.8992 (tt0) cc_final: 0.8711 (tt0) REVERT: Y 70 LYS cc_start: 0.8750 (tttt) cc_final: 0.8449 (ttmm) REVERT: Z 19 LYS cc_start: 0.8718 (ptpp) cc_final: 0.8232 (mtpt) REVERT: Z 54 ARG cc_start: 0.8806 (mtp180) cc_final: 0.8338 (tmm160) REVERT: Z 55 HIS cc_start: 0.8248 (t70) cc_final: 0.7986 (t-90) REVERT: Z 61 ARG cc_start: 0.7385 (ppt170) cc_final: 0.6915 (pmm150) outliers start: 302 outliers final: 151 residues processed: 1914 average time/residue: 2.0521 time to fit residues: 5780.1279 Evaluate side-chains 1861 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1694 time to evaluate : 6.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 43 LYS Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 28 LEU Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 41 ARG Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 159 SER Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 63 ASN Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 40 SER Chi-restraints excluded: chain L residue 59 GLU Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 53 ASP Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 85 GLU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Z residue 15 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 948 optimal weight: 10.0000 chunk 721 optimal weight: 20.0000 chunk 498 optimal weight: 0.0050 chunk 106 optimal weight: 10.0000 chunk 458 optimal weight: 50.0000 chunk 644 optimal weight: 4.9990 chunk 963 optimal weight: 7.9990 chunk 1019 optimal weight: 0.4980 chunk 503 optimal weight: 8.9990 chunk 912 optimal weight: 9.9990 chunk 274 optimal weight: 10.0000 overall best weight: 4.5000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 242 HIS d 94 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 80 GLN e 126 ASN f 63 GLN g 28 ASN j 86 GLN m 45 GLN n 13 ASN n 23 ASN p 2 ASN p 11 GLN q 19 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 31 GLN v 5 ASN y 45 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN J 145 ASN ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 GLN N 109 GLN O 58 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN S 59 GLN ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8923 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 161909 Z= 0.269 Angle : 0.590 11.074 242063 Z= 0.305 Chirality : 0.035 0.309 30929 Planarity : 0.005 0.075 13090 Dihedral : 23.344 178.821 80664 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 11.63 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.50 % Favored : 91.18 % Rotamer: Outliers : 6.89 % Allowed : 26.99 % Favored : 66.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.15 % 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: -1.97 (0.11), residues: 5976 helix: -0.40 (0.12), residues: 1862 sheet: -1.25 (0.16), residues: 1087 loop : -1.90 (0.11), residues: 3027 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP b 212 HIS 0.014 0.001 HIS d 165 PHE 0.039 0.001 PHE Z 36 TYR 0.031 0.002 TYR Z 37 ARG 0.013 0.001 ARG f 94 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2086 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 1744 time to evaluate : 6.592 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8368 (t0) cc_final: 0.8060 (t0) REVERT: b 250 GLN cc_start: 0.8764 (tm-30) cc_final: 0.8442 (tm-30) REVERT: c 39 ASP cc_start: 0.8843 (p0) cc_final: 0.8547 (p0) REVERT: c 58 ASN cc_start: 0.8524 (p0) cc_final: 0.8321 (p0) REVERT: c 173 GLN cc_start: 0.8781 (mt0) cc_final: 0.8580 (mt0) REVERT: d 67 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.7853 (mtp180) REVERT: d 115 GLN cc_start: 0.8902 (mm-40) cc_final: 0.8622 (mm110) REVERT: d 168 ASP cc_start: 0.7902 (t0) cc_final: 0.7601 (t0) REVERT: e 82 TYR cc_start: 0.8467 (m-10) cc_final: 0.8228 (m-10) REVERT: e 93 GLU cc_start: 0.8462 (tp30) cc_final: 0.8186 (tp30) REVERT: e 97 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8310 (mt-10) REVERT: e 109 ARG cc_start: 0.8918 (OUTLIER) cc_final: 0.8619 (mtp-110) REVERT: e 134 GLN cc_start: 0.8967 (pt0) cc_final: 0.8712 (pm20) REVERT: f 61 TRP cc_start: 0.9092 (m100) cc_final: 0.8886 (m100) REVERT: f 82 PHE cc_start: 0.8560 (m-80) cc_final: 0.8027 (m-80) REVERT: f 94 ARG cc_start: 0.7484 (mmp-170) cc_final: 0.7111 (mmp-170) REVERT: f 100 ASN cc_start: 0.9046 (p0) cc_final: 0.7785 (p0) REVERT: f 115 GLN cc_start: 0.8980 (tt0) cc_final: 0.8590 (tm-30) REVERT: f 127 GLN cc_start: 0.6781 (mm-40) cc_final: 0.6248 (mm-40) REVERT: f 142 GLN cc_start: 0.8911 (tp40) cc_final: 0.8473 (mm-40) REVERT: f 146 ASP cc_start: 0.8708 (m-30) cc_final: 0.8422 (m-30) REVERT: g 30 LEU cc_start: 0.8510 (mp) cc_final: 0.8239 (mp) REVERT: g 60 GLU cc_start: 0.8711 (tm-30) cc_final: 0.8229 (mp0) REVERT: g 70 GLU cc_start: 0.7155 (tt0) cc_final: 0.6279 (tp30) REVERT: g 129 GLU cc_start: 0.6228 (tt0) cc_final: 0.5659 (mm-30) REVERT: i 116 MET cc_start: 0.1013 (mmp) cc_final: -0.1684 (tpt) REVERT: i 135 MET cc_start: -0.2627 (mmt) cc_final: -0.3466 (mtt) REVERT: j 138 GLN cc_start: 0.8478 (mm110) cc_final: 0.8208 (mm110) REVERT: k 104 THR cc_start: 0.9531 (p) cc_final: 0.9229 (m) REVERT: k 106 GLU cc_start: 0.8647 (mp0) cc_final: 0.8123 (mp0) REVERT: l 58 TYR cc_start: 0.8649 (p90) cc_final: 0.8050 (p90) REVERT: l 105 ILE cc_start: 0.9697 (mt) cc_final: 0.9346 (tp) REVERT: m 40 ARG cc_start: 0.9083 (OUTLIER) cc_final: 0.7944 (mtm180) REVERT: m 47 GLU cc_start: 0.8278 (tp30) cc_final: 0.7901 (tp30) REVERT: n 72 ASP cc_start: 0.8567 (t0) cc_final: 0.8180 (t0) REVERT: n 107 ASN cc_start: 0.9413 (t0) cc_final: 0.9044 (t0) REVERT: n 114 GLU cc_start: 0.8308 (pt0) cc_final: 0.8049 (pm20) REVERT: o 19 GLN cc_start: 0.9277 (tt0) cc_final: 0.8992 (tm-30) REVERT: o 87 ILE cc_start: 0.9235 (mp) cc_final: 0.9030 (mp) REVERT: o 104 GLN cc_start: 0.9360 (tt0) cc_final: 0.9134 (tt0) REVERT: o 108 ASP cc_start: 0.9113 (m-30) cc_final: 0.8895 (m-30) REVERT: p 4 ILE cc_start: 0.8835 (pp) cc_final: 0.8423 (mm) REVERT: p 6 GLN cc_start: 0.8787 (tt0) cc_final: 0.8525 (tm-30) REVERT: p 7 LEU cc_start: 0.9521 (mt) cc_final: 0.9235 (tp) REVERT: p 8 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8301 (mt-10) REVERT: p 10 GLU cc_start: 0.8435 (pt0) cc_final: 0.7683 (pt0) REVERT: p 37 LYS cc_start: 0.9258 (tttt) cc_final: 0.9025 (tttt) REVERT: p 81 ASP cc_start: 0.9145 (t70) cc_final: 0.8911 (t0) REVERT: p 84 SER cc_start: 0.8916 (t) cc_final: 0.8262 (t) REVERT: q 86 SER cc_start: 0.9583 (m) cc_final: 0.9340 (p) REVERT: q 96 ASP cc_start: 0.8786 (t70) cc_final: 0.7995 (t0) REVERT: q 100 PHE cc_start: 0.8988 (m-80) cc_final: 0.8627 (m-80) REVERT: q 116 LEU cc_start: 0.9499 (tt) cc_final: 0.9298 (tp) REVERT: r 1 MET cc_start: 0.9079 (tpp) cc_final: 0.8727 (tpp) REVERT: r 18 GLN cc_start: 0.9158 (OUTLIER) cc_final: 0.8878 (pm20) REVERT: r 32 THR cc_start: 0.9048 (OUTLIER) cc_final: 0.8749 (p) REVERT: r 71 LYS cc_start: 0.9647 (OUTLIER) cc_final: 0.9197 (ttpp) REVERT: s 62 ASP cc_start: 0.8206 (p0) cc_final: 0.7366 (p0) REVERT: s 109 ASP cc_start: 0.8822 (OUTLIER) cc_final: 0.8490 (p0) REVERT: t 1 MET cc_start: 0.5052 (ttm) cc_final: 0.4650 (ttm) REVERT: t 4 GLU cc_start: 0.8875 (tm-30) cc_final: 0.8638 (tm-30) REVERT: t 18 GLU cc_start: 0.8612 (tm-30) cc_final: 0.8401 (tm-30) REVERT: t 25 GLU cc_start: 0.8264 (pp20) cc_final: 0.7973 (pp20) REVERT: t 26 LYS cc_start: 0.9355 (tttt) cc_final: 0.9121 (ttmm) REVERT: t 28 ASN cc_start: 0.9034 (t0) cc_final: 0.8328 (t0) REVERT: t 30 ILE cc_start: 0.9231 (OUTLIER) cc_final: 0.8826 (pp) REVERT: t 33 LYS cc_start: 0.8577 (mtpt) cc_final: 0.8267 (mttp) REVERT: t 56 GLU cc_start: 0.8583 (tp30) cc_final: 0.8226 (tp30) REVERT: t 73 ARG cc_start: 0.8943 (mtm-85) cc_final: 0.8672 (mtm-85) REVERT: t 79 ASP cc_start: 0.9063 (p0) cc_final: 0.8626 (p0) REVERT: u 9 GLU cc_start: 0.8597 (tm-30) cc_final: 0.7804 (tm-30) REVERT: u 21 ARG cc_start: 0.8875 (ttp-110) cc_final: 0.8464 (mtp-110) REVERT: u 61 GLU cc_start: 0.8546 (mp0) cc_final: 0.8238 (mm-30) REVERT: u 72 PHE cc_start: 0.9315 (t80) cc_final: 0.9023 (t80) REVERT: u 80 ASP cc_start: 0.8601 (t0) cc_final: 0.8359 (t0) REVERT: u 102 ILE cc_start: 0.8518 (mm) cc_final: 0.8164 (mm) REVERT: v 2 PHE cc_start: 0.8582 (m-10) cc_final: 0.8199 (m-80) REVERT: v 7 GLU cc_start: 0.8510 (mp0) cc_final: 0.8124 (mp0) REVERT: v 24 ASN cc_start: 0.8851 (t0) cc_final: 0.8485 (t0) REVERT: v 41 GLU cc_start: 0.7728 (pp20) cc_final: 0.7102 (pm20) REVERT: v 51 GLN cc_start: 0.9154 (pp30) cc_final: 0.8858 (pp30) REVERT: v 55 GLU cc_start: 0.9178 (mp0) cc_final: 0.8870 (mp0) REVERT: v 87 GLN cc_start: 0.9010 (mt0) cc_final: 0.8690 (mt0) REVERT: w 31 SER cc_start: 0.9344 (m) cc_final: 0.9118 (m) REVERT: w 66 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7520 (mt-10) REVERT: w 68 LYS cc_start: 0.9158 (mtmt) cc_final: 0.8907 (ptpp) REVERT: w 72 ASN cc_start: 0.9320 (m-40) cc_final: 0.9043 (m-40) REVERT: x 16 ASN cc_start: 0.8699 (OUTLIER) cc_final: 0.8206 (m-40) REVERT: x 70 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9417 (tm) REVERT: y 5 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8373 (mp0) REVERT: y 8 GLU cc_start: 0.8599 (mp0) cc_final: 0.7791 (mp0) REVERT: y 31 GLN cc_start: 0.8691 (tt0) cc_final: 0.8362 (tt0) REVERT: z 4 ILE cc_start: 0.8968 (mm) cc_final: 0.8395 (mm) REVERT: z 5 LYS cc_start: 0.9103 (mmmt) cc_final: 0.8467 (mmmt) REVERT: A 8 LYS cc_start: 0.9414 (tppp) cc_final: 0.9059 (tppp) REVERT: A 10 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8529 (mm-30) REVERT: A 11 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7213 (tm-30) REVERT: A 23 LYS cc_start: 0.9041 (tppp) cc_final: 0.8558 (mmmm) REVERT: A 56 ARG cc_start: 0.8811 (tpp-160) cc_final: 0.8490 (tpp80) REVERT: B 51 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.8185 (mtm110) REVERT: B 54 ILE cc_start: 0.8819 (OUTLIER) cc_final: 0.8530 (tt) REVERT: F 4 ARG cc_start: 0.8617 (mmt90) cc_final: 0.8389 (mtt-85) REVERT: F 9 LYS cc_start: 0.9517 (mtmt) cc_final: 0.9255 (mtmm) REVERT: F 18 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8302 (tmtm) REVERT: F 26 ILE cc_start: 0.9034 (pt) cc_final: 0.8717 (pp) REVERT: H 101 ASN cc_start: 0.9106 (m-40) cc_final: 0.8817 (m-40) REVERT: H 106 ARG cc_start: 0.8564 (mmt-90) cc_final: 0.8256 (mmp80) REVERT: H 141 MET cc_start: 0.8990 (mmm) cc_final: 0.8370 (mmt) REVERT: H 153 SER cc_start: 0.9265 (OUTLIER) cc_final: 0.8678 (t) REVERT: H 169 GLU cc_start: 0.7755 (tm-30) cc_final: 0.6956 (tm-30) REVERT: I 58 GLN cc_start: 0.8865 (mm110) cc_final: 0.8530 (mm110) REVERT: I 77 GLU cc_start: 0.8781 (tp30) cc_final: 0.8459 (tp30) REVERT: I 151 GLN cc_start: 0.7360 (tp-100) cc_final: 0.6910 (tm-30) REVERT: I 189 ASP cc_start: 0.9401 (m-30) cc_final: 0.9012 (m-30) REVERT: J 76 ASN cc_start: 0.9024 (t0) cc_final: 0.8531 (t0) REVERT: K 33 GLU cc_start: 0.8976 (mp0) cc_final: 0.8765 (mp0) REVERT: K 65 GLU cc_start: 0.8735 (tt0) cc_final: 0.8205 (tm-30) REVERT: K 71 ILE cc_start: 0.8903 (pp) cc_final: 0.8701 (pp) REVERT: K 75 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8551 (mt-10) REVERT: K 81 ASN cc_start: 0.9407 (t0) cc_final: 0.8986 (t0) REVERT: L 73 GLU cc_start: 0.8514 (pt0) cc_final: 0.8286 (pp20) REVERT: L 112 ASP cc_start: 0.7612 (m-30) cc_final: 0.7253 (m-30) REVERT: L 121 ASN cc_start: 0.9160 (m-40) cc_final: 0.8806 (m-40) REVERT: M 13 ILE cc_start: 0.9553 (mp) cc_final: 0.9350 (mp) REVERT: M 113 ARG cc_start: 0.8488 (ttm-80) cc_final: 0.8129 (ttm170) REVERT: M 120 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8842 (pp) REVERT: N 49 GLN cc_start: 0.9188 (tt0) cc_final: 0.8662 (tt0) REVERT: N 79 ARG cc_start: 0.9086 (OUTLIER) cc_final: 0.8088 (ttm-80) REVERT: N 111 GLU cc_start: 0.8781 (tt0) cc_final: 0.8533 (tt0) REVERT: N 115 VAL cc_start: 0.9660 (OUTLIER) cc_final: 0.9425 (t) REVERT: O 8 ILE cc_start: 0.9539 (mt) cc_final: 0.9268 (pp) REVERT: O 16 ARG cc_start: 0.8356 (ptt180) cc_final: 0.8034 (ptp90) REVERT: O 20 GLN cc_start: 0.9167 (pp30) cc_final: 0.8913 (pp30) REVERT: O 27 GLU cc_start: 0.9123 (OUTLIER) cc_final: 0.8641 (mp0) REVERT: O 73 LEU cc_start: 0.8989 (tp) cc_final: 0.8751 (tm) REVERT: P 14 GLN cc_start: 0.8778 (tm-30) cc_final: 0.8401 (tm-30) REVERT: P 45 THR cc_start: 0.9185 (p) cc_final: 0.8914 (p) REVERT: P 63 GLN cc_start: 0.9144 (tt0) cc_final: 0.8422 (tm-30) REVERT: P 118 ASN cc_start: 0.8151 (t0) cc_final: 0.7933 (m-40) REVERT: Q 2 THR cc_start: 0.8931 (m) cc_final: 0.8530 (p) REVERT: Q 75 GLU cc_start: 0.8238 (tp30) cc_final: 0.7507 (tm-30) REVERT: R 3 ILE cc_start: 0.9494 (mm) cc_final: 0.9260 (mp) REVERT: R 12 LYS cc_start: 0.8832 (mttt) cc_final: 0.8592 (mttt) REVERT: R 52 ILE cc_start: 0.9585 (mm) cc_final: 0.9257 (mt) REVERT: R 58 GLU cc_start: 0.9099 (tp30) cc_final: 0.8528 (mt-10) REVERT: R 65 GLU cc_start: 0.8099 (tp30) cc_final: 0.7754 (tp30) REVERT: R 68 LEU cc_start: 0.9587 (tp) cc_final: 0.9314 (tp) REVERT: R 71 GLU cc_start: 0.9193 (tt0) cc_final: 0.8905 (tp30) REVERT: R 74 MET cc_start: 0.8764 (ppp) cc_final: 0.8411 (ppp) REVERT: R 77 LYS cc_start: 0.9305 (tppt) cc_final: 0.9047 (tppp) REVERT: R 81 ASP cc_start: 0.8477 (m-30) cc_final: 0.8209 (m-30) REVERT: S 18 LYS cc_start: 0.9523 (tttt) cc_final: 0.9065 (tttm) REVERT: S 19 TYR cc_start: 0.8631 (m-80) cc_final: 0.8149 (m-80) REVERT: S 22 LYS cc_start: 0.8720 (pptt) cc_final: 0.8358 (pptt) REVERT: S 42 ASN cc_start: 0.9269 (m-40) cc_final: 0.8914 (p0) REVERT: S 85 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7079 (tm-30) REVERT: T 20 ASP cc_start: 0.8626 (t0) cc_final: 0.8369 (t0) REVERT: T 25 GLU cc_start: 0.8640 (mp0) cc_final: 0.8394 (mp0) REVERT: T 63 ARG cc_start: 0.8808 (OUTLIER) cc_final: 0.7832 (tpp-160) REVERT: T 67 ASP cc_start: 0.8621 (m-30) cc_final: 0.8347 (m-30) REVERT: T 76 ARG cc_start: 0.9175 (OUTLIER) cc_final: 0.8811 (ttp80) REVERT: T 79 GLN cc_start: 0.8924 (tt0) cc_final: 0.8436 (tm-30) REVERT: U 53 ASP cc_start: 0.8736 (t0) cc_final: 0.8162 (t0) REVERT: U 63 GLN cc_start: 0.8509 (mt0) cc_final: 0.7991 (mp10) REVERT: V 16 MET cc_start: 0.8082 (ptt) cc_final: 0.7846 (ptm) REVERT: V 17 GLU cc_start: 0.8231 (tt0) cc_final: 0.7778 (tm-30) REVERT: V 18 LYS cc_start: 0.9231 (mtmm) cc_final: 0.8766 (mtpt) REVERT: V 32 ILE cc_start: 0.9579 (mp) cc_final: 0.9224 (tp) REVERT: V 59 GLU cc_start: 0.6850 (mp0) cc_final: 0.6648 (mp0) REVERT: V 68 LYS cc_start: 0.9302 (tttt) cc_final: 0.9030 (ttmm) REVERT: V 76 ARG cc_start: 0.8552 (ptt90) cc_final: 0.8256 (ptt90) REVERT: W 24 ASP cc_start: 0.8398 (t0) cc_final: 0.7828 (t0) REVERT: W 29 LYS cc_start: 0.9356 (tppp) cc_final: 0.9068 (tppp) REVERT: W 50 TYR cc_start: 0.8843 (m-80) cc_final: 0.8465 (m-80) REVERT: X 16 LYS cc_start: 0.8766 (mtpp) cc_final: 0.8284 (mmmt) REVERT: X 19 GLU cc_start: 0.8335 (pp20) cc_final: 0.8056 (pp20) REVERT: X 20 LYS cc_start: 0.8899 (ttpp) cc_final: 0.8658 (mtpp) REVERT: X 64 GLU cc_start: 0.8714 (tp30) cc_final: 0.8374 (tp30) REVERT: X 80 ARG cc_start: 0.7669 (ptm160) cc_final: 0.7442 (ptp-170) REVERT: Y 14 GLU cc_start: 0.8497 (tp30) cc_final: 0.8052 (tp30) REVERT: Y 70 LYS cc_start: 0.8786 (tttt) cc_final: 0.8561 (tttp) REVERT: Z 54 ARG cc_start: 0.8809 (mtp180) cc_final: 0.8368 (tmm160) REVERT: Z 55 HIS cc_start: 0.8241 (t70) cc_final: 0.7993 (t-90) REVERT: Z 61 ARG cc_start: 0.7616 (ppt170) cc_final: 0.7007 (pmm150) outliers start: 342 outliers final: 194 residues processed: 1878 average time/residue: 2.0217 time to fit residues: 5628.4872 Evaluate side-chains 1888 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 1673 time to evaluate : 6.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 109 ARG Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 43 LYS Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 18 GLN Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 27 ILE Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 30 SER Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 104 THR Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 71 ARG Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain A residue 38 SER Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain F residue 28 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 49 PHE Chi-restraints excluded: chain G residue 99 MET Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 59 GLU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 53 LEU Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 40 GLU Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 53 ASP Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 85 GLU Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain T residue 76 ARG Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 35 ARG Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 17 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 849 optimal weight: 8.9990 chunk 578 optimal weight: 0.0470 chunk 14 optimal weight: 20.0000 chunk 759 optimal weight: 9.9990 chunk 420 optimal weight: 10.0000 chunk 870 optimal weight: 20.0000 chunk 704 optimal weight: 8.9990 chunk 1 optimal weight: 10.0000 chunk 520 optimal weight: 9.9990 chunk 915 optimal weight: 9.9990 chunk 257 optimal weight: 30.0000 overall best weight: 7.6086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN d 94 GLN d 97 ASN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 22 ASN e 80 GLN e 126 ASN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 67 ASN j 86 GLN j 136 GLN n 23 ASN p 2 ASN p 11 GLN p 14 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 HIS s 7 HIS s 31 GLN A 20 ASN A 33 ASN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 18 ASN H 31 ASN H 68 HIS J 11 GLN J 60 GLN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 96 GLN J 145 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN O 58 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN U 26 ASN ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 60 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8957 moved from start: 0.2285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.079 161909 Z= 0.426 Angle : 0.652 12.236 242063 Z= 0.336 Chirality : 0.039 0.351 30929 Planarity : 0.005 0.095 13090 Dihedral : 23.315 179.411 80664 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 12.30 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.47 % Favored : 90.21 % Rotamer: Outliers : 7.78 % Allowed : 28.16 % Favored : 64.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.15 % 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: -1.81 (0.11), residues: 5976 helix: -0.24 (0.12), residues: 1880 sheet: -1.13 (0.16), residues: 1097 loop : -1.86 (0.11), residues: 2999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP b 212 HIS 0.015 0.001 HIS d 165 PHE 0.038 0.002 PHE Z 36 TYR 0.039 0.002 TYR Z 37 ARG 0.013 0.001 ARG x 44 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2106 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 1720 time to evaluate : 6.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 65 ASP cc_start: 0.8406 (t0) cc_final: 0.8112 (t0) REVERT: b 97 ASP cc_start: 0.9106 (p0) cc_final: 0.8880 (p0) REVERT: b 113 ASP cc_start: 0.8843 (m-30) cc_final: 0.8487 (m-30) REVERT: b 250 GLN cc_start: 0.8821 (tm-30) cc_final: 0.8476 (tm-30) REVERT: c 39 ASP cc_start: 0.8900 (p0) cc_final: 0.8584 (p0) REVERT: c 181 ASP cc_start: 0.8155 (t0) cc_final: 0.7894 (t0) REVERT: d 115 GLN cc_start: 0.8950 (mm-40) cc_final: 0.8715 (mm110) REVERT: d 168 ASP cc_start: 0.7995 (t0) cc_final: 0.7636 (t0) REVERT: e 82 TYR cc_start: 0.8380 (m-10) cc_final: 0.8131 (m-10) REVERT: e 93 GLU cc_start: 0.8545 (tp30) cc_final: 0.8241 (tp30) REVERT: e 97 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8324 (mt-10) REVERT: e 164 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8803 (mt-10) REVERT: f 61 TRP cc_start: 0.9131 (m100) cc_final: 0.8910 (m100) REVERT: f 82 PHE cc_start: 0.8570 (m-80) cc_final: 0.8007 (m-80) REVERT: f 100 ASN cc_start: 0.9037 (p0) cc_final: 0.7727 (p0) REVERT: f 115 GLN cc_start: 0.8948 (tt0) cc_final: 0.8574 (tm-30) REVERT: f 142 GLN cc_start: 0.8934 (tp40) cc_final: 0.8523 (mm-40) REVERT: f 146 ASP cc_start: 0.8741 (m-30) cc_final: 0.8483 (m-30) REVERT: g 1 MET cc_start: 0.8337 (OUTLIER) cc_final: 0.7638 (ttp) REVERT: g 30 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8187 (mp) REVERT: g 60 GLU cc_start: 0.8705 (tm-30) cc_final: 0.8185 (mp0) REVERT: g 70 GLU cc_start: 0.7142 (OUTLIER) cc_final: 0.6277 (tp30) REVERT: g 129 GLU cc_start: 0.6209 (OUTLIER) cc_final: 0.5677 (mm-30) REVERT: g 130 VAL cc_start: 0.7191 (m) cc_final: 0.6830 (p) REVERT: g 137 GLU cc_start: 0.6830 (tp30) cc_final: 0.6610 (tp30) REVERT: h 38 MET cc_start: 0.0891 (mmt) cc_final: -0.1389 (mtt) REVERT: i 116 MET cc_start: 0.1082 (mmp) cc_final: -0.1725 (tpt) REVERT: i 135 MET cc_start: -0.2363 (mmt) cc_final: -0.3490 (mmt) REVERT: j 131 ASN cc_start: 0.9080 (OUTLIER) cc_final: 0.8817 (p0) REVERT: j 138 GLN cc_start: 0.8453 (mm110) cc_final: 0.8202 (mm110) REVERT: k 93 GLN cc_start: 0.8893 (mm-40) cc_final: 0.8661 (mm-40) REVERT: k 104 THR cc_start: 0.9603 (p) cc_final: 0.9340 (m) REVERT: k 106 GLU cc_start: 0.8688 (mp0) cc_final: 0.8202 (mp0) REVERT: l 58 TYR cc_start: 0.8752 (p90) cc_final: 0.8203 (p90) REVERT: l 105 ILE cc_start: 0.9728 (mt) cc_final: 0.9494 (mm) REVERT: m 40 ARG cc_start: 0.9124 (OUTLIER) cc_final: 0.8115 (mtm180) REVERT: m 47 GLU cc_start: 0.8341 (tp30) cc_final: 0.7963 (tp30) REVERT: n 9 GLN cc_start: 0.8404 (tt0) cc_final: 0.8152 (tt0) REVERT: n 72 ASP cc_start: 0.8589 (t0) cc_final: 0.8200 (t0) REVERT: n 114 GLU cc_start: 0.8274 (pt0) cc_final: 0.8069 (pm20) REVERT: o 4 LYS cc_start: 0.9316 (ttpp) cc_final: 0.9086 (ttmt) REVERT: o 19 GLN cc_start: 0.9293 (tt0) cc_final: 0.8983 (tm-30) REVERT: o 104 GLN cc_start: 0.9405 (tt0) cc_final: 0.9179 (tt0) REVERT: o 108 ASP cc_start: 0.9129 (m-30) cc_final: 0.8913 (m-30) REVERT: p 4 ILE cc_start: 0.8885 (pp) cc_final: 0.8464 (mm) REVERT: p 6 GLN cc_start: 0.8763 (tt0) cc_final: 0.8344 (tp-100) REVERT: p 8 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8317 (mt-10) REVERT: p 10 GLU cc_start: 0.8469 (pt0) cc_final: 0.7829 (pt0) REVERT: p 37 LYS cc_start: 0.9255 (tttt) cc_final: 0.9024 (tttt) REVERT: p 84 SER cc_start: 0.9143 (t) cc_final: 0.8725 (t) REVERT: q 19 GLN cc_start: 0.8972 (mt0) cc_final: 0.8678 (mt0) REVERT: q 86 SER cc_start: 0.9587 (m) cc_final: 0.9323 (p) REVERT: q 96 ASP cc_start: 0.8842 (t70) cc_final: 0.8087 (t0) REVERT: q 100 PHE cc_start: 0.9025 (m-80) cc_final: 0.8691 (m-80) REVERT: q 116 LEU cc_start: 0.9501 (tt) cc_final: 0.9275 (tp) REVERT: r 18 GLN cc_start: 0.9160 (OUTLIER) cc_final: 0.8836 (pm20) REVERT: r 40 MET cc_start: 0.8622 (OUTLIER) cc_final: 0.8412 (ttm) REVERT: r 71 LYS cc_start: 0.9649 (OUTLIER) cc_final: 0.9215 (ttpp) REVERT: s 1 MET cc_start: 0.7198 (OUTLIER) cc_final: 0.6841 (pmm) REVERT: s 62 ASP cc_start: 0.8290 (p0) cc_final: 0.7801 (p0) REVERT: s 109 ASP cc_start: 0.8805 (OUTLIER) cc_final: 0.8464 (p0) REVERT: t 1 MET cc_start: 0.5380 (ttm) cc_final: 0.5015 (ttm) REVERT: t 4 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8621 (tm-30) REVERT: t 12 ARG cc_start: 0.8385 (mmm160) cc_final: 0.8093 (mpt180) REVERT: t 26 LYS cc_start: 0.9360 (tttt) cc_final: 0.9122 (ttmm) REVERT: t 28 ASN cc_start: 0.8978 (t0) cc_final: 0.8335 (t0) REVERT: t 30 ILE cc_start: 0.9203 (OUTLIER) cc_final: 0.8899 (pp) REVERT: t 33 LYS cc_start: 0.8594 (mtpt) cc_final: 0.8275 (mttp) REVERT: t 56 GLU cc_start: 0.8608 (tp30) cc_final: 0.8248 (tp30) REVERT: t 73 ARG cc_start: 0.8944 (mtm-85) cc_final: 0.8562 (mtm-85) REVERT: t 79 ASP cc_start: 0.9098 (p0) cc_final: 0.8676 (p0) REVERT: u 9 GLU cc_start: 0.8565 (tm-30) cc_final: 0.7750 (tm-30) REVERT: u 21 ARG cc_start: 0.8882 (ttp-110) cc_final: 0.8425 (mtp-110) REVERT: u 40 LEU cc_start: 0.9392 (mt) cc_final: 0.9136 (mm) REVERT: u 72 PHE cc_start: 0.9335 (t80) cc_final: 0.9027 (t80) REVERT: u 80 ASP cc_start: 0.8617 (t0) cc_final: 0.8406 (t0) REVERT: v 2 PHE cc_start: 0.8533 (m-10) cc_final: 0.8193 (m-80) REVERT: v 24 ASN cc_start: 0.8917 (t0) cc_final: 0.8539 (t0) REVERT: v 41 GLU cc_start: 0.7799 (pp20) cc_final: 0.7383 (pm20) REVERT: v 51 GLN cc_start: 0.9220 (pp30) cc_final: 0.8966 (pp30) REVERT: v 55 GLU cc_start: 0.9183 (mp0) cc_final: 0.8857 (mp0) REVERT: v 87 GLN cc_start: 0.9041 (mt0) cc_final: 0.8797 (mt0) REVERT: w 31 SER cc_start: 0.9438 (m) cc_final: 0.9198 (m) REVERT: w 66 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7539 (mt-10) REVERT: w 68 LYS cc_start: 0.9189 (OUTLIER) cc_final: 0.8901 (ptpp) REVERT: w 72 ASN cc_start: 0.9342 (m-40) cc_final: 0.9061 (m110) REVERT: x 16 ASN cc_start: 0.8741 (OUTLIER) cc_final: 0.8261 (m-40) REVERT: x 70 LEU cc_start: 0.9668 (OUTLIER) cc_final: 0.9376 (tm) REVERT: x 71 ARG cc_start: 0.9268 (OUTLIER) cc_final: 0.8415 (mtm-85) REVERT: y 1 MET cc_start: 0.8494 (tpt) cc_final: 0.8247 (tpt) REVERT: y 5 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8540 (mp0) REVERT: y 8 GLU cc_start: 0.8592 (mp0) cc_final: 0.7729 (mp0) REVERT: y 27 ASN cc_start: 0.9491 (m-40) cc_final: 0.9187 (m110) REVERT: y 31 GLN cc_start: 0.8695 (tt0) cc_final: 0.8395 (tt0) REVERT: z 5 LYS cc_start: 0.9084 (mmmt) cc_final: 0.8844 (mmmt) REVERT: A 11 GLU cc_start: 0.8226 (tm-30) cc_final: 0.7665 (tm-30) REVERT: A 23 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8584 (mmmm) REVERT: A 56 ARG cc_start: 0.8828 (tpp-160) cc_final: 0.8563 (tpp80) REVERT: B 51 ARG cc_start: 0.8441 (OUTLIER) cc_final: 0.8168 (mtm110) REVERT: F 18 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8330 (tmtm) REVERT: F 26 ILE cc_start: 0.9065 (pt) cc_final: 0.8748 (pp) REVERT: H 101 ASN cc_start: 0.9100 (m-40) cc_final: 0.8831 (m-40) REVERT: H 106 ARG cc_start: 0.8605 (mmt-90) cc_final: 0.8295 (mmp80) REVERT: H 117 ASP cc_start: 0.8452 (p0) cc_final: 0.8251 (p0) REVERT: H 183 TYR cc_start: 0.9288 (t80) cc_final: 0.9087 (t80) REVERT: I 58 GLN cc_start: 0.8982 (mm110) cc_final: 0.8618 (mm110) REVERT: I 77 GLU cc_start: 0.8789 (tp30) cc_final: 0.8558 (tp30) REVERT: I 127 ARG cc_start: 0.8672 (mpp80) cc_final: 0.7906 (mpp80) REVERT: I 151 GLN cc_start: 0.7412 (tp-100) cc_final: 0.7163 (tm-30) REVERT: I 189 ASP cc_start: 0.9417 (m-30) cc_final: 0.9014 (m-30) REVERT: J 51 LYS cc_start: 0.9042 (ptmt) cc_final: 0.8754 (mtpt) REVERT: J 162 GLU cc_start: 0.8584 (OUTLIER) cc_final: 0.8236 (pm20) REVERT: K 5 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8717 (tp30) REVERT: K 33 GLU cc_start: 0.9076 (mp0) cc_final: 0.8675 (mp0) REVERT: K 53 LYS cc_start: 0.9279 (mtmt) cc_final: 0.9043 (ptpt) REVERT: K 65 GLU cc_start: 0.8739 (tt0) cc_final: 0.8278 (tm-30) REVERT: K 81 ASN cc_start: 0.9269 (t0) cc_final: 0.8983 (t0) REVERT: K 88 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8527 (ttp) REVERT: L 73 GLU cc_start: 0.8534 (pt0) cc_final: 0.8304 (pp20) REVERT: L 112 ASP cc_start: 0.7657 (m-30) cc_final: 0.7287 (m-30) REVERT: L 121 ASN cc_start: 0.9152 (m-40) cc_final: 0.8776 (m-40) REVERT: L 143 MET cc_start: 0.8933 (ptm) cc_final: 0.8695 (ttp) REVERT: M 2 MET cc_start: 0.8623 (tpp) cc_final: 0.8361 (tpp) REVERT: M 13 ILE cc_start: 0.9563 (OUTLIER) cc_final: 0.9352 (mp) REVERT: M 113 ARG cc_start: 0.8473 (OUTLIER) cc_final: 0.8121 (ttm170) REVERT: M 120 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8825 (pp) REVERT: N 79 ARG cc_start: 0.9062 (OUTLIER) cc_final: 0.7953 (ttm-80) REVERT: N 94 ARG cc_start: 0.8467 (mtp180) cc_final: 0.7450 (mmt-90) REVERT: N 111 GLU cc_start: 0.8815 (tt0) cc_final: 0.8579 (tt0) REVERT: O 8 ILE cc_start: 0.9555 (mt) cc_final: 0.9262 (pp) REVERT: O 16 ARG cc_start: 0.8365 (ptt180) cc_final: 0.8071 (ptp90) REVERT: O 20 GLN cc_start: 0.9167 (pp30) cc_final: 0.8916 (pp30) REVERT: O 66 GLU cc_start: 0.8032 (mt-10) cc_final: 0.7480 (mt-10) REVERT: O 73 LEU cc_start: 0.9053 (tp) cc_final: 0.8815 (tm) REVERT: P 14 GLN cc_start: 0.8737 (tm-30) cc_final: 0.8343 (tm-30) REVERT: P 45 THR cc_start: 0.9288 (p) cc_final: 0.9035 (p) REVERT: P 63 GLN cc_start: 0.9192 (tt0) cc_final: 0.8480 (tm-30) REVERT: P 118 ASN cc_start: 0.8178 (t0) cc_final: 0.7972 (m-40) REVERT: Q 2 THR cc_start: 0.9014 (m) cc_final: 0.8611 (p) REVERT: Q 75 GLU cc_start: 0.8264 (tp30) cc_final: 0.7585 (tm-30) REVERT: R 3 ILE cc_start: 0.9491 (mm) cc_final: 0.9265 (mp) REVERT: R 12 LYS cc_start: 0.8841 (mttt) cc_final: 0.8603 (mttt) REVERT: R 52 ILE cc_start: 0.9559 (mm) cc_final: 0.9314 (mt) REVERT: R 58 GLU cc_start: 0.9131 (tp30) cc_final: 0.8510 (mt-10) REVERT: R 65 GLU cc_start: 0.8115 (tp30) cc_final: 0.7830 (tp30) REVERT: R 68 LEU cc_start: 0.9578 (tp) cc_final: 0.9321 (tp) REVERT: R 71 GLU cc_start: 0.9230 (tt0) cc_final: 0.8891 (tp30) REVERT: R 74 MET cc_start: 0.8775 (ppp) cc_final: 0.8304 (ppp) REVERT: R 77 LYS cc_start: 0.9286 (tppt) cc_final: 0.8920 (tppp) REVERT: R 81 ASP cc_start: 0.8412 (m-30) cc_final: 0.7941 (m-30) REVERT: R 88 LEU cc_start: 0.9636 (mt) cc_final: 0.9329 (mm) REVERT: R 99 GLN cc_start: 0.9400 (pm20) cc_final: 0.9041 (pm20) REVERT: S 18 LYS cc_start: 0.9521 (tttt) cc_final: 0.9200 (tttm) REVERT: S 19 TYR cc_start: 0.8690 (m-80) cc_final: 0.8266 (m-80) REVERT: S 42 ASN cc_start: 0.9267 (m-40) cc_final: 0.8962 (p0) REVERT: T 20 ASP cc_start: 0.8621 (t0) cc_final: 0.8335 (t0) REVERT: T 63 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8175 (tpm-80) REVERT: T 67 ASP cc_start: 0.8610 (m-30) cc_final: 0.8261 (m-30) REVERT: T 79 GLN cc_start: 0.8949 (tt0) cc_final: 0.8239 (tm-30) REVERT: T 83 ARG cc_start: 0.8848 (OUTLIER) cc_final: 0.8418 (mmm-85) REVERT: U 53 ASP cc_start: 0.8732 (t0) cc_final: 0.8116 (t0) REVERT: V 16 MET cc_start: 0.8184 (ptt) cc_final: 0.7941 (ptm) REVERT: V 17 GLU cc_start: 0.8294 (tt0) cc_final: 0.7819 (tm-30) REVERT: V 18 LYS cc_start: 0.9291 (mtmm) cc_final: 0.8894 (mtpt) REVERT: V 32 ILE cc_start: 0.9599 (mp) cc_final: 0.9263 (tp) REVERT: V 68 LYS cc_start: 0.9331 (tttt) cc_final: 0.9065 (ttmm) REVERT: W 24 ASP cc_start: 0.8387 (t0) cc_final: 0.7828 (t0) REVERT: W 29 LYS cc_start: 0.9400 (tppp) cc_final: 0.9113 (tppp) REVERT: W 50 TYR cc_start: 0.8890 (m-80) cc_final: 0.8505 (m-80) REVERT: X 16 LYS cc_start: 0.8838 (mtpp) cc_final: 0.8382 (mmmt) REVERT: X 19 GLU cc_start: 0.8396 (pp20) cc_final: 0.8138 (pp20) REVERT: X 20 LYS cc_start: 0.8881 (ttpp) cc_final: 0.8667 (mtpp) REVERT: X 64 GLU cc_start: 0.8725 (tp30) cc_final: 0.8325 (tp30) REVERT: X 72 GLU cc_start: 0.8313 (mt-10) cc_final: 0.7949 (mt-10) REVERT: Y 14 GLU cc_start: 0.8562 (tp30) cc_final: 0.8246 (tp30) REVERT: Y 70 LYS cc_start: 0.8874 (tttt) cc_final: 0.8564 (ttmm) REVERT: Z 4 LYS cc_start: 0.8130 (mppt) cc_final: 0.7531 (mmtm) REVERT: Z 6 ARG cc_start: 0.6621 (ttp80) cc_final: 0.6282 (ttp80) REVERT: Z 54 ARG cc_start: 0.8831 (mtp180) cc_final: 0.8355 (tmm160) REVERT: Z 55 HIS cc_start: 0.8214 (t70) cc_final: 0.7990 (t-90) REVERT: Z 61 ARG cc_start: 0.7691 (ppt170) cc_final: 0.7126 (pmm150) outliers start: 386 outliers final: 247 residues processed: 1870 average time/residue: 2.0348 time to fit residues: 5619.9385 Evaluate side-chains 1932 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1658 time to evaluate : 6.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 117 SER Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 110 ILE Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 43 LYS Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 18 GLN Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 27 ILE Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 2 GLU Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 36 LYS Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 71 ARG Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain F residue 28 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 99 MET Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 65 LYS Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 159 SER Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 40 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 40 GLU Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 53 ASP Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 3 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 3 SER Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 50 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 343 optimal weight: 7.9990 chunk 918 optimal weight: 6.9990 chunk 201 optimal weight: 10.0000 chunk 598 optimal weight: 50.0000 chunk 251 optimal weight: 7.9990 chunk 1020 optimal weight: 6.9990 chunk 847 optimal weight: 0.4980 chunk 472 optimal weight: 0.8980 chunk 84 optimal weight: 20.0000 chunk 337 optimal weight: 10.0000 chunk 535 optimal weight: 5.9990 overall best weight: 4.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 22 ASN e 126 ASN i 42 ASN j 67 ASN j 86 GLN j 136 GLN n 23 ASN p 2 ASN p 11 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 5 ASN y 36 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN O 58 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN V 8 GLN X 51 HIS Y 60 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8920 moved from start: 0.2512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 161909 Z= 0.257 Angle : 0.599 13.292 242063 Z= 0.308 Chirality : 0.035 0.308 30929 Planarity : 0.005 0.073 13090 Dihedral : 23.350 178.711 80664 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.68 % Favored : 91.01 % Rotamer: Outliers : 6.75 % Allowed : 30.64 % Favored : 62.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.14 % 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: -1.66 (0.11), residues: 5976 helix: -0.08 (0.12), residues: 1876 sheet: -1.01 (0.16), residues: 1072 loop : -1.80 (0.11), residues: 3028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP L 102 HIS 0.015 0.001 HIS d 165 PHE 0.035 0.001 PHE Z 36 TYR 0.032 0.002 TYR Z 37 ARG 0.012 0.001 ARG t 69 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2065 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1730 time to evaluate : 6.442 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: b 65 ASP cc_start: 0.8369 (t0) cc_final: 0.8042 (t0) REVERT: b 97 ASP cc_start: 0.9113 (p0) cc_final: 0.8878 (p0) REVERT: b 113 ASP cc_start: 0.8852 (m-30) cc_final: 0.8455 (m-30) REVERT: b 250 GLN cc_start: 0.8777 (OUTLIER) cc_final: 0.8448 (tm-30) REVERT: c 39 ASP cc_start: 0.8844 (p0) cc_final: 0.8572 (p0) REVERT: c 181 ASP cc_start: 0.8131 (t0) cc_final: 0.7831 (t0) REVERT: d 67 ARG cc_start: 0.8825 (OUTLIER) cc_final: 0.7796 (mtp180) REVERT: d 115 GLN cc_start: 0.8945 (mm-40) cc_final: 0.8694 (mm110) REVERT: d 168 ASP cc_start: 0.8077 (t0) cc_final: 0.7712 (t0) REVERT: e 25 MET cc_start: 0.9401 (mmm) cc_final: 0.8768 (mmm) REVERT: e 82 TYR cc_start: 0.8377 (m-10) cc_final: 0.8117 (m-10) REVERT: f 61 TRP cc_start: 0.9101 (m100) cc_final: 0.8889 (m100) REVERT: f 82 PHE cc_start: 0.8506 (m-80) cc_final: 0.7962 (m-80) REVERT: f 100 ASN cc_start: 0.9042 (p0) cc_final: 0.7440 (p0) REVERT: f 115 GLN cc_start: 0.8898 (tt0) cc_final: 0.8623 (tm-30) REVERT: f 142 GLN cc_start: 0.8893 (tp40) cc_final: 0.8437 (mm-40) REVERT: f 146 ASP cc_start: 0.8710 (m-30) cc_final: 0.8425 (m-30) REVERT: g 33 GLN cc_start: 0.9366 (OUTLIER) cc_final: 0.8680 (mp10) REVERT: g 60 GLU cc_start: 0.8687 (tm-30) cc_final: 0.8176 (mp0) REVERT: g 70 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.6546 (tp30) REVERT: g 87 GLU cc_start: -0.0040 (mm-30) cc_final: -0.0354 (mm-30) REVERT: g 129 GLU cc_start: 0.6190 (OUTLIER) cc_final: 0.5652 (mm-30) REVERT: g 130 VAL cc_start: 0.7022 (m) cc_final: 0.6655 (p) REVERT: g 137 GLU cc_start: 0.6881 (tp30) cc_final: 0.6644 (tp30) REVERT: h 15 VAL cc_start: 0.5006 (m) cc_final: 0.4757 (p) REVERT: h 38 MET cc_start: 0.0926 (mmt) cc_final: -0.1340 (mtt) REVERT: i 89 SER cc_start: 0.6672 (OUTLIER) cc_final: 0.5704 (p) REVERT: i 116 MET cc_start: 0.1241 (mmp) cc_final: -0.1587 (tpt) REVERT: i 135 MET cc_start: -0.2483 (mmt) cc_final: -0.4002 (ttm) REVERT: j 91 GLU cc_start: 0.8464 (mt-10) cc_final: 0.7991 (mp0) REVERT: j 138 GLN cc_start: 0.8459 (mm110) cc_final: 0.8214 (mm110) REVERT: k 93 GLN cc_start: 0.8882 (mm-40) cc_final: 0.8504 (mm-40) REVERT: k 104 THR cc_start: 0.9532 (p) cc_final: 0.9237 (m) REVERT: k 106 GLU cc_start: 0.8677 (mp0) cc_final: 0.8108 (mp0) REVERT: l 58 TYR cc_start: 0.8677 (p90) cc_final: 0.8004 (p90) REVERT: l 105 ILE cc_start: 0.9688 (mt) cc_final: 0.9434 (mm) REVERT: m 40 ARG cc_start: 0.9091 (OUTLIER) cc_final: 0.7982 (mtm180) REVERT: m 47 GLU cc_start: 0.8375 (tp30) cc_final: 0.7986 (tp30) REVERT: m 104 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.7869 (mt-10) REVERT: n 9 GLN cc_start: 0.8379 (tt0) cc_final: 0.8129 (tt0) REVERT: n 72 ASP cc_start: 0.8543 (t0) cc_final: 0.8309 (t0) REVERT: n 112 TYR cc_start: 0.9056 (m-80) cc_final: 0.8673 (m-80) REVERT: n 114 GLU cc_start: 0.8276 (pt0) cc_final: 0.7957 (pt0) REVERT: o 4 LYS cc_start: 0.9294 (ttpp) cc_final: 0.9067 (ttmt) REVERT: o 19 GLN cc_start: 0.9284 (tt0) cc_final: 0.8994 (tm-30) REVERT: o 104 GLN cc_start: 0.9351 (tt0) cc_final: 0.9133 (tt0) REVERT: o 108 ASP cc_start: 0.9092 (m-30) cc_final: 0.8877 (m-30) REVERT: p 4 ILE cc_start: 0.8843 (pp) cc_final: 0.8486 (mm) REVERT: p 6 GLN cc_start: 0.8738 (tt0) cc_final: 0.8284 (tp-100) REVERT: p 8 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8280 (mt-10) REVERT: p 10 GLU cc_start: 0.8410 (pt0) cc_final: 0.7789 (pt0) REVERT: p 26 GLU cc_start: 0.7935 (pp20) cc_final: 0.7423 (pp20) REVERT: p 37 LYS cc_start: 0.9275 (tttt) cc_final: 0.9043 (tttt) REVERT: p 84 SER cc_start: 0.9194 (t) cc_final: 0.8376 (p) REVERT: p 86 LYS cc_start: 0.9356 (OUTLIER) cc_final: 0.8801 (mmtm) REVERT: q 86 SER cc_start: 0.9593 (m) cc_final: 0.9342 (p) REVERT: q 96 ASP cc_start: 0.8812 (t70) cc_final: 0.8066 (t0) REVERT: q 100 PHE cc_start: 0.8972 (m-80) cc_final: 0.8621 (m-80) REVERT: q 116 LEU cc_start: 0.9485 (tt) cc_final: 0.9259 (tp) REVERT: r 1 MET cc_start: 0.9041 (tpp) cc_final: 0.8448 (tpt) REVERT: r 18 GLN cc_start: 0.9155 (OUTLIER) cc_final: 0.8885 (pm20) REVERT: r 32 THR cc_start: 0.9152 (OUTLIER) cc_final: 0.8941 (p) REVERT: r 71 LYS cc_start: 0.9643 (OUTLIER) cc_final: 0.9173 (ttpp) REVERT: s 109 ASP cc_start: 0.8804 (OUTLIER) cc_final: 0.8455 (p0) REVERT: t 1 MET cc_start: 0.5388 (ttm) cc_final: 0.5038 (ttm) REVERT: t 4 GLU cc_start: 0.8835 (tm-30) cc_final: 0.8594 (tm-30) REVERT: t 12 ARG cc_start: 0.8457 (mmm160) cc_final: 0.8164 (mpt180) REVERT: t 28 ASN cc_start: 0.8935 (t0) cc_final: 0.8265 (t0) REVERT: t 30 ILE cc_start: 0.9140 (OUTLIER) cc_final: 0.8832 (pp) REVERT: t 33 LYS cc_start: 0.8538 (mtpt) cc_final: 0.8216 (mttp) REVERT: t 56 GLU cc_start: 0.8542 (tp30) cc_final: 0.8193 (tp30) REVERT: t 73 ARG cc_start: 0.8905 (mtm-85) cc_final: 0.8694 (mtm-85) REVERT: t 79 ASP cc_start: 0.9063 (p0) cc_final: 0.8619 (p0) REVERT: u 9 GLU cc_start: 0.8559 (tm-30) cc_final: 0.7835 (tm-30) REVERT: u 21 ARG cc_start: 0.8875 (ttp-110) cc_final: 0.8523 (mtp-110) REVERT: u 72 PHE cc_start: 0.9334 (t80) cc_final: 0.9056 (t80) REVERT: u 80 ASP cc_start: 0.8621 (t0) cc_final: 0.8415 (t0) REVERT: u 102 ILE cc_start: 0.8598 (mm) cc_final: 0.8390 (mm) REVERT: v 2 PHE cc_start: 0.8510 (m-10) cc_final: 0.8064 (m-10) REVERT: v 7 GLU cc_start: 0.8519 (mp0) cc_final: 0.8167 (mp0) REVERT: v 24 ASN cc_start: 0.8883 (t0) cc_final: 0.8471 (t0) REVERT: v 41 GLU cc_start: 0.7673 (pp20) cc_final: 0.7152 (pm20) REVERT: v 51 GLN cc_start: 0.9210 (pp30) cc_final: 0.8907 (pp30) REVERT: v 55 GLU cc_start: 0.9160 (mp0) cc_final: 0.8709 (mp0) REVERT: v 87 GLN cc_start: 0.9016 (mt0) cc_final: 0.8785 (mt0) REVERT: w 31 SER cc_start: 0.9344 (m) cc_final: 0.9103 (m) REVERT: w 66 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7546 (mt-10) REVERT: w 68 LYS cc_start: 0.9174 (OUTLIER) cc_final: 0.8908 (ptpp) REVERT: w 72 ASN cc_start: 0.9292 (m-40) cc_final: 0.9038 (m-40) REVERT: x 16 ASN cc_start: 0.8710 (OUTLIER) cc_final: 0.8254 (m-40) REVERT: x 70 LEU cc_start: 0.9657 (OUTLIER) cc_final: 0.9371 (tm) REVERT: x 71 ARG cc_start: 0.9266 (OUTLIER) cc_final: 0.8422 (mtm-85) REVERT: y 1 MET cc_start: 0.8446 (tpt) cc_final: 0.8214 (tpt) REVERT: y 5 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8441 (mm-30) REVERT: y 8 GLU cc_start: 0.8502 (mp0) cc_final: 0.7599 (mp0) REVERT: y 27 ASN cc_start: 0.9483 (m-40) cc_final: 0.9177 (m110) REVERT: y 31 GLN cc_start: 0.8672 (tt0) cc_final: 0.8335 (tt0) REVERT: z 5 LYS cc_start: 0.9081 (mmmt) cc_final: 0.8738 (mmmt) REVERT: z 38 GLU cc_start: 0.7986 (pp20) cc_final: 0.7670 (pp20) REVERT: z 55 LYS cc_start: 0.9063 (tttm) cc_final: 0.8838 (tptp) REVERT: A 8 LYS cc_start: 0.9368 (tppp) cc_final: 0.8934 (tppp) REVERT: A 10 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8799 (mm-30) REVERT: A 23 LYS cc_start: 0.8982 (OUTLIER) cc_final: 0.8526 (mmmm) REVERT: A 25 ARG cc_start: 0.8580 (mtp180) cc_final: 0.8276 (mmm-85) REVERT: A 56 ARG cc_start: 0.8697 (tpp-160) cc_final: 0.8382 (tpp80) REVERT: F 18 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8321 (tmtm) REVERT: F 26 ILE cc_start: 0.9066 (pt) cc_final: 0.8762 (pp) REVERT: F 32 LYS cc_start: 0.9221 (mtpt) cc_final: 0.8585 (mtpp) REVERT: H 101 ASN cc_start: 0.9132 (m-40) cc_final: 0.8855 (m-40) REVERT: H 106 ARG cc_start: 0.8585 (mmt-90) cc_final: 0.8273 (mmp80) REVERT: H 117 ASP cc_start: 0.8460 (p0) cc_final: 0.8243 (p0) REVERT: H 141 MET cc_start: 0.9088 (mmt) cc_final: 0.8018 (mmt) REVERT: H 153 SER cc_start: 0.9265 (OUTLIER) cc_final: 0.8670 (t) REVERT: H 169 GLU cc_start: 0.7805 (tm-30) cc_final: 0.6970 (tm-30) REVERT: I 58 GLN cc_start: 0.8865 (mm110) cc_final: 0.8561 (mm110) REVERT: I 127 ARG cc_start: 0.8626 (mpp80) cc_final: 0.7871 (mpp80) REVERT: I 189 ASP cc_start: 0.9391 (m-30) cc_final: 0.8985 (m-30) REVERT: J 11 GLN cc_start: 0.9100 (pt0) cc_final: 0.8757 (pt0) REVERT: J 51 LYS cc_start: 0.9056 (ptmt) cc_final: 0.8748 (mtpt) REVERT: J 59 ILE cc_start: 0.9026 (pp) cc_final: 0.8737 (mt) REVERT: J 76 ASN cc_start: 0.9050 (t0) cc_final: 0.8626 (t0) REVERT: J 115 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.8082 (pp20) REVERT: J 131 ASN cc_start: 0.9226 (t0) cc_final: 0.8962 (t0) REVERT: J 162 GLU cc_start: 0.8542 (OUTLIER) cc_final: 0.8336 (pm20) REVERT: K 5 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8596 (tp30) REVERT: K 65 GLU cc_start: 0.8708 (tt0) cc_final: 0.8319 (tm-30) REVERT: K 81 ASN cc_start: 0.9251 (t0) cc_final: 0.8987 (t0) REVERT: L 112 ASP cc_start: 0.7662 (m-30) cc_final: 0.7301 (m-30) REVERT: L 121 ASN cc_start: 0.9158 (m-40) cc_final: 0.8791 (m-40) REVERT: L 142 ARG cc_start: 0.8957 (ttm110) cc_final: 0.8465 (ttm-80) REVERT: L 143 MET cc_start: 0.8864 (ptm) cc_final: 0.8635 (ttp) REVERT: M 113 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.8095 (ttm170) REVERT: M 120 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8832 (pp) REVERT: N 5 TYR cc_start: 0.8846 (m-80) cc_final: 0.8539 (m-80) REVERT: N 111 GLU cc_start: 0.8783 (tt0) cc_final: 0.8545 (tt0) REVERT: O 8 ILE cc_start: 0.9535 (mt) cc_final: 0.9287 (pp) REVERT: O 16 ARG cc_start: 0.8382 (ptt180) cc_final: 0.8087 (ptp90) REVERT: O 20 GLN cc_start: 0.9159 (pp30) cc_final: 0.8906 (pp30) REVERT: O 73 LEU cc_start: 0.9005 (tp) cc_final: 0.8780 (tm) REVERT: P 14 GLN cc_start: 0.8762 (tm-30) cc_final: 0.8389 (tm-30) REVERT: P 45 THR cc_start: 0.9182 (p) cc_final: 0.8899 (p) REVERT: P 63 GLN cc_start: 0.9144 (tt0) cc_final: 0.8400 (tm-30) REVERT: P 71 ASP cc_start: 0.8941 (OUTLIER) cc_final: 0.8598 (p0) REVERT: Q 2 THR cc_start: 0.8929 (m) cc_final: 0.8544 (p) REVERT: Q 75 GLU cc_start: 0.8250 (tp30) cc_final: 0.7567 (tm-30) REVERT: R 3 ILE cc_start: 0.9489 (mm) cc_final: 0.9258 (mp) REVERT: R 52 ILE cc_start: 0.9553 (mm) cc_final: 0.9310 (mt) REVERT: R 58 GLU cc_start: 0.9101 (tp30) cc_final: 0.8563 (mt-10) REVERT: R 68 LEU cc_start: 0.9574 (tp) cc_final: 0.9338 (tp) REVERT: R 71 GLU cc_start: 0.9219 (tt0) cc_final: 0.8869 (tp30) REVERT: R 74 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8285 (ppp) REVERT: R 77 LYS cc_start: 0.9286 (tppt) cc_final: 0.8928 (tppp) REVERT: R 81 ASP cc_start: 0.8436 (m-30) cc_final: 0.7945 (m-30) REVERT: R 88 LEU cc_start: 0.9598 (mt) cc_final: 0.9308 (mm) REVERT: R 99 GLN cc_start: 0.9387 (pm20) cc_final: 0.9076 (pm20) REVERT: S 18 LYS cc_start: 0.9581 (tttt) cc_final: 0.9242 (tttm) REVERT: S 42 ASN cc_start: 0.9266 (m-40) cc_final: 0.8951 (p0) REVERT: T 20 ASP cc_start: 0.8629 (t0) cc_final: 0.8322 (t0) REVERT: T 63 ARG cc_start: 0.8785 (tpp-160) cc_final: 0.8161 (tpm-80) REVERT: T 67 ASP cc_start: 0.8588 (m-30) cc_final: 0.8229 (m-30) REVERT: T 79 GLN cc_start: 0.8875 (tt0) cc_final: 0.8409 (tm-30) REVERT: U 53 ASP cc_start: 0.8692 (t0) cc_final: 0.8061 (t0) REVERT: U 63 GLN cc_start: 0.8600 (mt0) cc_final: 0.8077 (mp10) REVERT: V 17 GLU cc_start: 0.8194 (tt0) cc_final: 0.7750 (tm-30) REVERT: V 18 LYS cc_start: 0.9252 (mtmm) cc_final: 0.8806 (mtpt) REVERT: V 32 ILE cc_start: 0.9579 (mp) cc_final: 0.9236 (tp) REVERT: V 59 GLU cc_start: 0.6991 (mp0) cc_final: 0.6429 (mp0) REVERT: V 68 LYS cc_start: 0.9307 (tttt) cc_final: 0.9025 (ttmm) REVERT: W 24 ASP cc_start: 0.8331 (t0) cc_final: 0.7772 (t0) REVERT: W 29 LYS cc_start: 0.9391 (tppp) cc_final: 0.9059 (tppp) REVERT: W 50 TYR cc_start: 0.8809 (m-80) cc_final: 0.8460 (m-80) REVERT: W 71 ASP cc_start: 0.7735 (p0) cc_final: 0.6967 (p0) REVERT: X 16 LYS cc_start: 0.8813 (mtpp) cc_final: 0.8335 (mmmt) REVERT: X 19 GLU cc_start: 0.8455 (pp20) cc_final: 0.8200 (pp20) REVERT: X 64 GLU cc_start: 0.8666 (tp30) cc_final: 0.8157 (tp30) REVERT: Y 14 GLU cc_start: 0.8511 (tp30) cc_final: 0.8175 (tp30) REVERT: Y 70 LYS cc_start: 0.8785 (tttt) cc_final: 0.8402 (ttmm) REVERT: Z 4 LYS cc_start: 0.8174 (mppt) cc_final: 0.7549 (mmtm) REVERT: Z 6 ARG cc_start: 0.6506 (ttp80) cc_final: 0.6101 (ttp80) REVERT: Z 54 ARG cc_start: 0.8726 (mtp180) cc_final: 0.8295 (tmm160) REVERT: Z 55 HIS cc_start: 0.8240 (t70) cc_final: 0.8012 (t-90) REVERT: Z 61 ARG cc_start: 0.7738 (ppt170) cc_final: 0.6846 (pmm150) outliers start: 335 outliers final: 211 residues processed: 1861 average time/residue: 1.9365 time to fit residues: 5349.6960 Evaluate side-chains 1917 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1678 time to evaluate : 6.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 250 GLN Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 89 SER Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 104 GLU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 LYS Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 8 ILE Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 18 GLN Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain x residue 71 ARG Chi-restraints excluded: chain y residue 14 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 39 LYS Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain F residue 28 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 204 ASP Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 65 LYS Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 115 GLU Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 159 SER Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 17 GLN Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 57 VAL Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 40 GLU Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 12 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 984 optimal weight: 5.9990 chunk 115 optimal weight: 20.0000 chunk 581 optimal weight: 50.0000 chunk 745 optimal weight: 10.0000 chunk 577 optimal weight: 2.9990 chunk 859 optimal weight: 6.9990 chunk 569 optimal weight: 40.0000 chunk 1016 optimal weight: 6.9990 chunk 636 optimal weight: 9.9990 chunk 619 optimal weight: 6.9990 chunk 469 optimal weight: 0.0970 overall best weight: 4.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: d 97 ASN a 24 ASN i 42 ASN j 67 ASN j 136 GLN p 2 ASN p 14 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 5 ASN y 45 GLN B 3 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 18 ASN H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 60 GLN J 145 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 109 GLN O 58 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN S 59 GLN U 26 ASN V 8 GLN V 44 HIS Y 60 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8921 moved from start: 0.2607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 161909 Z= 0.277 Angle : 0.602 13.185 242063 Z= 0.310 Chirality : 0.035 0.308 30929 Planarity : 0.005 0.065 13090 Dihedral : 23.306 179.315 80664 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 12.50 Ramachandran Plot: Outliers : 0.27 % Allowed : 9.07 % Favored : 90.66 % Rotamer: Outliers : 6.47 % Allowed : 31.99 % Favored : 61.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.15 % 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: -1.60 (0.11), residues: 5976 helix: -0.01 (0.13), residues: 1877 sheet: -0.98 (0.16), residues: 1087 loop : -1.78 (0.11), residues: 3012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP L 102 HIS 0.016 0.001 HIS d 165 PHE 0.039 0.001 PHE i 41 TYR 0.032 0.002 TYR Z 37 ARG 0.013 0.001 ARG t 69 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2035 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1714 time to evaluate : 6.520 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: b 65 ASP cc_start: 0.8374 (t0) cc_final: 0.8054 (t0) REVERT: b 97 ASP cc_start: 0.9137 (p0) cc_final: 0.8803 (p0) REVERT: b 99 GLU cc_start: 0.8270 (tt0) cc_final: 0.7923 (pt0) REVERT: b 113 ASP cc_start: 0.8836 (m-30) cc_final: 0.8487 (m-30) REVERT: b 224 MET cc_start: 0.8707 (mtm) cc_final: 0.8458 (mtp) REVERT: b 250 GLN cc_start: 0.8777 (OUTLIER) cc_final: 0.8445 (tm-30) REVERT: c 39 ASP cc_start: 0.8854 (p0) cc_final: 0.8606 (p0) REVERT: c 181 ASP cc_start: 0.8174 (t0) cc_final: 0.7879 (t0) REVERT: d 67 ARG cc_start: 0.8838 (OUTLIER) cc_final: 0.7846 (mtp180) REVERT: d 115 GLN cc_start: 0.8958 (mm-40) cc_final: 0.8611 (mm-40) REVERT: d 168 ASP cc_start: 0.8102 (t0) cc_final: 0.7712 (t0) REVERT: e 25 MET cc_start: 0.9419 (mmm) cc_final: 0.8797 (mmm) REVERT: e 80 GLN cc_start: 0.8874 (tp40) cc_final: 0.8503 (tp40) REVERT: e 82 TYR cc_start: 0.8362 (m-10) cc_final: 0.8089 (m-10) REVERT: f 38 ASP cc_start: 0.8896 (m-30) cc_final: 0.8614 (p0) REVERT: f 61 TRP cc_start: 0.9098 (m100) cc_final: 0.8889 (m100) REVERT: f 82 PHE cc_start: 0.8510 (m-80) cc_final: 0.7956 (m-80) REVERT: f 100 ASN cc_start: 0.9063 (p0) cc_final: 0.7667 (p0) REVERT: f 142 GLN cc_start: 0.8882 (tp40) cc_final: 0.8480 (mm-40) REVERT: g 1 MET cc_start: 0.8331 (OUTLIER) cc_final: 0.7592 (ttp) REVERT: g 33 GLN cc_start: 0.9355 (OUTLIER) cc_final: 0.8682 (mp10) REVERT: g 60 GLU cc_start: 0.8695 (tm-30) cc_final: 0.8164 (mp0) REVERT: g 87 GLU cc_start: 0.0135 (mm-30) cc_final: -0.0257 (mm-30) REVERT: g 129 GLU cc_start: 0.6316 (OUTLIER) cc_final: 0.5732 (mm-30) REVERT: g 130 VAL cc_start: 0.6984 (m) cc_final: 0.6602 (p) REVERT: g 137 GLU cc_start: 0.6884 (tp30) cc_final: 0.6639 (tp30) REVERT: h 15 VAL cc_start: 0.5006 (m) cc_final: 0.4756 (p) REVERT: h 38 MET cc_start: 0.0528 (mmt) cc_final: -0.1491 (mtt) REVERT: h 126 LEU cc_start: 0.2826 (OUTLIER) cc_final: 0.2572 (pp) REVERT: i 89 SER cc_start: 0.6670 (OUTLIER) cc_final: 0.5669 (p) REVERT: i 116 MET cc_start: 0.1165 (mmp) cc_final: -0.1682 (tpt) REVERT: i 135 MET cc_start: -0.2413 (mmt) cc_final: -0.3971 (ttm) REVERT: j 138 GLN cc_start: 0.8449 (mm110) cc_final: 0.8208 (mm110) REVERT: k 93 GLN cc_start: 0.8912 (mm-40) cc_final: 0.8538 (mm-40) REVERT: k 104 THR cc_start: 0.9522 (p) cc_final: 0.9223 (m) REVERT: k 106 GLU cc_start: 0.8688 (mp0) cc_final: 0.8093 (mp0) REVERT: l 58 TYR cc_start: 0.8696 (p90) cc_final: 0.8016 (p90) REVERT: l 105 ILE cc_start: 0.9693 (mt) cc_final: 0.9464 (mm) REVERT: m 40 ARG cc_start: 0.9083 (OUTLIER) cc_final: 0.8024 (mtm180) REVERT: m 47 GLU cc_start: 0.8371 (tp30) cc_final: 0.7966 (tp30) REVERT: m 104 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.7839 (mt-10) REVERT: m 111 GLU cc_start: 0.8780 (pm20) cc_final: 0.7649 (pm20) REVERT: n 9 GLN cc_start: 0.8361 (tt0) cc_final: 0.8105 (tt0) REVERT: n 112 TYR cc_start: 0.9060 (m-80) cc_final: 0.8703 (m-80) REVERT: n 114 GLU cc_start: 0.8254 (pt0) cc_final: 0.7945 (pt0) REVERT: o 19 GLN cc_start: 0.9278 (tt0) cc_final: 0.8997 (tm-30) REVERT: o 104 GLN cc_start: 0.9340 (tt0) cc_final: 0.9109 (tt0) REVERT: o 108 ASP cc_start: 0.9090 (m-30) cc_final: 0.8846 (m-30) REVERT: p 4 ILE cc_start: 0.8844 (pp) cc_final: 0.8515 (mm) REVERT: p 6 GLN cc_start: 0.8751 (tt0) cc_final: 0.8263 (tp-100) REVERT: p 8 GLU cc_start: 0.8646 (mt-10) cc_final: 0.8257 (mt-10) REVERT: p 10 GLU cc_start: 0.8389 (pt0) cc_final: 0.7769 (pt0) REVERT: p 23 ASP cc_start: 0.8468 (m-30) cc_final: 0.8185 (m-30) REVERT: p 26 GLU cc_start: 0.8049 (pp20) cc_final: 0.7806 (pp20) REVERT: p 37 LYS cc_start: 0.9268 (tttt) cc_final: 0.9041 (tttt) REVERT: p 86 LYS cc_start: 0.9352 (OUTLIER) cc_final: 0.9142 (mmtm) REVERT: p 110 LYS cc_start: 0.8475 (mmmm) cc_final: 0.8246 (mmtp) REVERT: q 19 GLN cc_start: 0.8950 (mt0) cc_final: 0.8679 (mt0) REVERT: q 86 SER cc_start: 0.9588 (m) cc_final: 0.9354 (p) REVERT: q 96 ASP cc_start: 0.8807 (t70) cc_final: 0.8041 (t0) REVERT: q 100 PHE cc_start: 0.8952 (m-80) cc_final: 0.8592 (m-80) REVERT: q 116 LEU cc_start: 0.9481 (tt) cc_final: 0.9211 (tp) REVERT: r 1 MET cc_start: 0.9054 (tpp) cc_final: 0.8473 (tpt) REVERT: r 18 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8877 (pm20) REVERT: r 32 THR cc_start: 0.9165 (OUTLIER) cc_final: 0.8942 (p) REVERT: r 40 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.8254 (ttm) REVERT: r 71 LYS cc_start: 0.9645 (OUTLIER) cc_final: 0.9180 (ttpp) REVERT: s 62 ASP cc_start: 0.8209 (p0) cc_final: 0.7656 (p0) REVERT: s 109 ASP cc_start: 0.8778 (OUTLIER) cc_final: 0.8439 (p0) REVERT: t 1 MET cc_start: 0.5707 (ttm) cc_final: 0.5276 (ttm) REVERT: t 4 GLU cc_start: 0.8834 (tm-30) cc_final: 0.8532 (tm-30) REVERT: t 28 ASN cc_start: 0.8902 (t0) cc_final: 0.8235 (t0) REVERT: t 33 LYS cc_start: 0.8505 (mtpt) cc_final: 0.8175 (mttp) REVERT: t 56 GLU cc_start: 0.8556 (tp30) cc_final: 0.8172 (tp30) REVERT: t 73 ARG cc_start: 0.8911 (mtm-85) cc_final: 0.8538 (mtm-85) REVERT: t 79 ASP cc_start: 0.9080 (p0) cc_final: 0.8635 (p0) REVERT: u 9 GLU cc_start: 0.8525 (tm-30) cc_final: 0.7725 (tm-30) REVERT: u 21 ARG cc_start: 0.8884 (ttp-110) cc_final: 0.8431 (mtp-110) REVERT: u 46 LYS cc_start: 0.9103 (tppt) cc_final: 0.8872 (tppt) REVERT: u 61 GLU cc_start: 0.8321 (mm-30) cc_final: 0.7802 (mm-30) REVERT: u 72 PHE cc_start: 0.9331 (t80) cc_final: 0.9024 (t80) REVERT: u 80 ASP cc_start: 0.8626 (t0) cc_final: 0.8414 (t0) REVERT: v 7 GLU cc_start: 0.8528 (mp0) cc_final: 0.8247 (mp0) REVERT: v 24 ASN cc_start: 0.8900 (t0) cc_final: 0.8473 (t0) REVERT: v 41 GLU cc_start: 0.7633 (pp20) cc_final: 0.7200 (pm20) REVERT: v 51 GLN cc_start: 0.9204 (pp30) cc_final: 0.8935 (pp30) REVERT: v 87 GLN cc_start: 0.9015 (mt0) cc_final: 0.8779 (mt0) REVERT: w 31 SER cc_start: 0.9369 (m) cc_final: 0.9154 (m) REVERT: w 66 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7547 (mt-10) REVERT: w 68 LYS cc_start: 0.9180 (OUTLIER) cc_final: 0.8915 (ptpp) REVERT: w 72 ASN cc_start: 0.9309 (m-40) cc_final: 0.9043 (m110) REVERT: x 16 ASN cc_start: 0.8711 (OUTLIER) cc_final: 0.8263 (m-40) REVERT: x 70 LEU cc_start: 0.9654 (OUTLIER) cc_final: 0.9381 (tm) REVERT: y 5 GLU cc_start: 0.8727 (mm-30) cc_final: 0.8416 (mp0) REVERT: y 8 GLU cc_start: 0.8587 (mp0) cc_final: 0.7729 (mp0) REVERT: y 27 ASN cc_start: 0.9469 (m-40) cc_final: 0.9139 (m110) REVERT: y 31 GLN cc_start: 0.8663 (tt0) cc_final: 0.8316 (tt0) REVERT: z 5 LYS cc_start: 0.9126 (mmmt) cc_final: 0.8902 (mmmt) REVERT: z 38 GLU cc_start: 0.8095 (pp20) cc_final: 0.7829 (pp20) REVERT: z 55 LYS cc_start: 0.9058 (tttm) cc_final: 0.8848 (tptp) REVERT: A 8 LYS cc_start: 0.9369 (tppp) cc_final: 0.9003 (tppp) REVERT: A 23 LYS cc_start: 0.8975 (OUTLIER) cc_final: 0.8638 (mmmm) REVERT: A 25 ARG cc_start: 0.8581 (mtp180) cc_final: 0.8183 (mmm-85) REVERT: A 56 ARG cc_start: 0.8661 (tpp-160) cc_final: 0.8372 (tpp80) REVERT: A 62 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8676 (ttpp) REVERT: C 16 THR cc_start: 0.7975 (OUTLIER) cc_final: 0.7691 (p) REVERT: F 18 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8334 (tmtm) REVERT: F 26 ILE cc_start: 0.9060 (pt) cc_final: 0.8753 (pp) REVERT: F 32 LYS cc_start: 0.9222 (mtpt) cc_final: 0.9009 (mtpt) REVERT: H 101 ASN cc_start: 0.9118 (m-40) cc_final: 0.8838 (m-40) REVERT: H 106 ARG cc_start: 0.8568 (mmt-90) cc_final: 0.8252 (mmp80) REVERT: H 117 ASP cc_start: 0.8391 (p0) cc_final: 0.8186 (p0) REVERT: H 141 MET cc_start: 0.9103 (mmt) cc_final: 0.8133 (mmt) REVERT: H 153 SER cc_start: 0.9243 (OUTLIER) cc_final: 0.8656 (t) REVERT: H 169 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7011 (tm-30) REVERT: I 58 GLN cc_start: 0.8885 (mm110) cc_final: 0.8576 (mm110) REVERT: I 189 ASP cc_start: 0.9397 (m-30) cc_final: 0.8992 (m-30) REVERT: J 11 GLN cc_start: 0.9063 (pt0) cc_final: 0.8815 (pt0) REVERT: J 51 LYS cc_start: 0.9037 (ptmt) cc_final: 0.8684 (mtpt) REVERT: J 59 ILE cc_start: 0.9149 (pp) cc_final: 0.8736 (mt) REVERT: J 67 ARG cc_start: 0.8754 (ttm110) cc_final: 0.8503 (ttm110) REVERT: K 5 GLU cc_start: 0.8792 (OUTLIER) cc_final: 0.8540 (tp30) REVERT: K 65 GLU cc_start: 0.8692 (tt0) cc_final: 0.8248 (tm-30) REVERT: K 81 ASN cc_start: 0.9290 (t0) cc_final: 0.9026 (t0) REVERT: L 112 ASP cc_start: 0.7697 (m-30) cc_final: 0.7328 (m-30) REVERT: L 121 ASN cc_start: 0.9146 (m-40) cc_final: 0.8759 (m-40) REVERT: M 113 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8100 (ttm170) REVERT: M 120 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8833 (pp) REVERT: N 61 ASP cc_start: 0.8706 (p0) cc_final: 0.8349 (p0) REVERT: N 79 ARG cc_start: 0.9048 (OUTLIER) cc_final: 0.7923 (ttm-80) REVERT: N 102 PHE cc_start: 0.8870 (m-80) cc_final: 0.8597 (m-80) REVERT: O 8 ILE cc_start: 0.9528 (mt) cc_final: 0.9285 (pp) REVERT: O 16 ARG cc_start: 0.8390 (ptt180) cc_final: 0.8099 (ptp90) REVERT: O 20 GLN cc_start: 0.9152 (pp30) cc_final: 0.8900 (pp30) REVERT: O 59 LYS cc_start: 0.9234 (OUTLIER) cc_final: 0.8293 (ttpt) REVERT: O 73 LEU cc_start: 0.8998 (tp) cc_final: 0.8778 (tm) REVERT: P 14 GLN cc_start: 0.8764 (tm-30) cc_final: 0.8412 (tm-30) REVERT: P 63 GLN cc_start: 0.9163 (tt0) cc_final: 0.8369 (tm-30) REVERT: P 71 ASP cc_start: 0.8948 (OUTLIER) cc_final: 0.8568 (p0) REVERT: Q 2 THR cc_start: 0.8903 (m) cc_final: 0.8510 (p) REVERT: Q 61 GLU cc_start: 0.8271 (tp30) cc_final: 0.8020 (mm-30) REVERT: Q 75 GLU cc_start: 0.8261 (tp30) cc_final: 0.7600 (tm-30) REVERT: R 3 ILE cc_start: 0.9458 (mm) cc_final: 0.9222 (mp) REVERT: R 12 LYS cc_start: 0.8878 (mttp) cc_final: 0.8630 (mttm) REVERT: R 52 ILE cc_start: 0.9531 (mm) cc_final: 0.9288 (mt) REVERT: R 58 GLU cc_start: 0.9092 (tp30) cc_final: 0.8494 (mt-10) REVERT: R 65 GLU cc_start: 0.8459 (tp30) cc_final: 0.8152 (tp30) REVERT: R 68 LEU cc_start: 0.9556 (tp) cc_final: 0.9290 (tp) REVERT: R 71 GLU cc_start: 0.9188 (tt0) cc_final: 0.8835 (tp30) REVERT: R 74 MET cc_start: 0.8748 (OUTLIER) cc_final: 0.8272 (ppp) REVERT: R 77 LYS cc_start: 0.9289 (tppt) cc_final: 0.8899 (tppp) REVERT: R 81 ASP cc_start: 0.8436 (m-30) cc_final: 0.7983 (m-30) REVERT: R 88 LEU cc_start: 0.9605 (mt) cc_final: 0.9322 (mm) REVERT: R 99 GLN cc_start: 0.9386 (pm20) cc_final: 0.9088 (pm20) REVERT: S 19 TYR cc_start: 0.8621 (m-80) cc_final: 0.8200 (m-80) REVERT: S 42 ASN cc_start: 0.9263 (m-40) cc_final: 0.8937 (p0) REVERT: T 13 GLU cc_start: 0.9057 (tm-30) cc_final: 0.8578 (tm-30) REVERT: T 20 ASP cc_start: 0.8637 (t0) cc_final: 0.8319 (t0) REVERT: T 63 ARG cc_start: 0.8787 (tpp-160) cc_final: 0.8151 (tpm-80) REVERT: T 67 ASP cc_start: 0.8571 (m-30) cc_final: 0.8218 (m-30) REVERT: T 79 GLN cc_start: 0.8900 (tt0) cc_final: 0.8307 (tm-30) REVERT: T 83 ARG cc_start: 0.8889 (OUTLIER) cc_final: 0.8312 (ttt180) REVERT: U 53 ASP cc_start: 0.8674 (t0) cc_final: 0.8037 (t0) REVERT: U 63 GLN cc_start: 0.8582 (mt0) cc_final: 0.8125 (mp10) REVERT: V 17 GLU cc_start: 0.8245 (tt0) cc_final: 0.7824 (tm-30) REVERT: V 18 LYS cc_start: 0.9258 (mtmm) cc_final: 0.8794 (mtpt) REVERT: V 32 ILE cc_start: 0.9579 (mp) cc_final: 0.9242 (tp) REVERT: V 68 LYS cc_start: 0.9276 (tttt) cc_final: 0.9005 (ttmm) REVERT: W 24 ASP cc_start: 0.8310 (t0) cc_final: 0.7763 (t0) REVERT: W 29 LYS cc_start: 0.9394 (tppp) cc_final: 0.9124 (tppp) REVERT: W 50 TYR cc_start: 0.8820 (m-80) cc_final: 0.8469 (m-80) REVERT: W 71 ASP cc_start: 0.7770 (p0) cc_final: 0.6884 (p0) REVERT: X 16 LYS cc_start: 0.8607 (mtpp) cc_final: 0.8311 (mmmt) REVERT: X 64 GLU cc_start: 0.8668 (tp30) cc_final: 0.8204 (tp30) REVERT: Y 14 GLU cc_start: 0.8517 (tp30) cc_final: 0.8187 (tp30) REVERT: Y 70 LYS cc_start: 0.8827 (tttt) cc_final: 0.8440 (ttmm) REVERT: Z 4 LYS cc_start: 0.8229 (mppt) cc_final: 0.7676 (mmtm) REVERT: Z 6 ARG cc_start: 0.6542 (ttp80) cc_final: 0.6099 (ttp80) REVERT: Z 54 ARG cc_start: 0.8737 (mtp180) cc_final: 0.8329 (tmm160) REVERT: Z 55 HIS cc_start: 0.8269 (t70) cc_final: 0.8052 (t-90) REVERT: Z 61 ARG cc_start: 0.7543 (ppt170) cc_final: 0.6909 (pmm150) outliers start: 321 outliers final: 219 residues processed: 1850 average time/residue: 2.0013 time to fit residues: 5516.0082 Evaluate side-chains 1924 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1675 time to evaluate : 6.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 250 GLN Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 169 ARG Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 126 LEU Chi-restraints excluded: chain i residue 85 ILE Chi-restraints excluded: chain i residue 89 SER Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain k residue 20 MET Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 104 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 LYS Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 18 GLN Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 38 SER Chi-restraints excluded: chain A residue 39 LYS Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 65 LYS Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 159 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 40 GLU Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 63 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 629 optimal weight: 4.9990 chunk 406 optimal weight: 10.0000 chunk 607 optimal weight: 5.9990 chunk 306 optimal weight: 40.0000 chunk 199 optimal weight: 10.0000 chunk 196 optimal weight: 10.0000 chunk 646 optimal weight: 4.9990 chunk 692 optimal weight: 6.9990 chunk 502 optimal weight: 10.0000 chunk 94 optimal weight: 10.0000 chunk 799 optimal weight: 9.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: d 97 ASN j 67 ASN j 136 GLN l 104 GLN n 23 ASN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 11 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN y 45 GLN ** A 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 24 ASN H 31 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN O 58 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 HIS ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN V 8 GLN Y 60 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8944 moved from start: 0.2583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 161909 Z= 0.376 Angle : 0.645 13.744 242063 Z= 0.332 Chirality : 0.038 0.339 30929 Planarity : 0.005 0.084 13090 Dihedral : 23.287 178.380 80663 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 13.00 Ramachandran Plot: Outliers : 0.27 % Allowed : 9.20 % Favored : 90.53 % Rotamer: Outliers : 6.71 % Allowed : 32.43 % Favored : 60.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.12 % 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: -1.62 (0.11), residues: 5976 helix: -0.04 (0.12), residues: 1880 sheet: -0.98 (0.16), residues: 1064 loop : -1.78 (0.11), residues: 3032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP L 102 HIS 0.016 0.001 HIS d 165 PHE 0.038 0.002 PHE i 41 TYR 0.034 0.002 TYR Z 37 ARG 0.020 0.001 ARG V 5 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1715 time to evaluate : 6.586 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: b 65 ASP cc_start: 0.8404 (t0) cc_final: 0.8114 (t0) REVERT: b 97 ASP cc_start: 0.9159 (p0) cc_final: 0.8936 (p0) REVERT: b 162 GLN cc_start: 0.8779 (tp40) cc_final: 0.8525 (tt0) REVERT: b 224 MET cc_start: 0.8800 (mtm) cc_final: 0.8563 (mtp) REVERT: b 250 GLN cc_start: 0.8816 (tm-30) cc_final: 0.8474 (tm-30) REVERT: c 39 ASP cc_start: 0.8890 (p0) cc_final: 0.8644 (p0) REVERT: c 181 ASP cc_start: 0.8258 (t0) cc_final: 0.7934 (t0) REVERT: d 67 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.7812 (mtp180) REVERT: d 115 GLN cc_start: 0.8976 (mm-40) cc_final: 0.8741 (mm110) REVERT: d 168 ASP cc_start: 0.8128 (t0) cc_final: 0.7712 (t0) REVERT: e 20 ASN cc_start: 0.9224 (p0) cc_final: 0.8948 (p0) REVERT: e 25 MET cc_start: 0.9426 (mmm) cc_final: 0.8861 (mmm) REVERT: e 80 GLN cc_start: 0.8848 (tp40) cc_final: 0.8432 (tp40) REVERT: e 82 TYR cc_start: 0.8360 (m-10) cc_final: 0.8100 (m-10) REVERT: f 61 TRP cc_start: 0.9102 (m100) cc_final: 0.8876 (m100) REVERT: f 82 PHE cc_start: 0.8509 (m-80) cc_final: 0.7988 (m-80) REVERT: f 100 ASN cc_start: 0.8990 (p0) cc_final: 0.7791 (p0) REVERT: f 142 GLN cc_start: 0.8917 (tp40) cc_final: 0.8600 (mm-40) REVERT: f 146 ASP cc_start: 0.8683 (m-30) cc_final: 0.8455 (m-30) REVERT: g 1 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7424 (tpp) REVERT: g 33 GLN cc_start: 0.9347 (OUTLIER) cc_final: 0.8682 (mp10) REVERT: g 55 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7819 (tm-30) REVERT: g 70 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.6493 (tp30) REVERT: g 129 GLU cc_start: 0.6508 (OUTLIER) cc_final: 0.5851 (mm-30) REVERT: g 130 VAL cc_start: 0.6871 (m) cc_final: 0.6462 (p) REVERT: g 137 GLU cc_start: 0.6867 (tp30) cc_final: 0.6650 (tp30) REVERT: h 15 VAL cc_start: 0.4918 (m) cc_final: 0.4668 (p) REVERT: h 38 MET cc_start: 0.0894 (mmt) cc_final: -0.1281 (mtt) REVERT: h 126 LEU cc_start: 0.2779 (OUTLIER) cc_final: 0.2519 (pp) REVERT: i 89 SER cc_start: 0.6723 (OUTLIER) cc_final: 0.5554 (m) REVERT: i 116 MET cc_start: 0.1165 (mmp) cc_final: -0.1727 (tpt) REVERT: i 135 MET cc_start: -0.2319 (mmt) cc_final: -0.4007 (ttm) REVERT: j 91 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8085 (mp0) REVERT: j 138 GLN cc_start: 0.8456 (mm110) cc_final: 0.8207 (mm110) REVERT: k 93 GLN cc_start: 0.8961 (mm-40) cc_final: 0.8596 (mm-40) REVERT: k 104 THR cc_start: 0.9611 (p) cc_final: 0.9365 (m) REVERT: k 106 GLU cc_start: 0.8684 (mp0) cc_final: 0.8094 (mp0) REVERT: l 105 ILE cc_start: 0.9708 (mt) cc_final: 0.9480 (mm) REVERT: m 40 ARG cc_start: 0.9108 (OUTLIER) cc_final: 0.8091 (mtm180) REVERT: m 47 GLU cc_start: 0.8374 (tp30) cc_final: 0.8016 (tp30) REVERT: n 9 GLN cc_start: 0.8348 (tt0) cc_final: 0.8111 (tt0) REVERT: n 72 ASP cc_start: 0.8429 (t0) cc_final: 0.8178 (t0) REVERT: n 112 TYR cc_start: 0.9069 (m-80) cc_final: 0.8738 (m-80) REVERT: n 114 GLU cc_start: 0.8239 (pt0) cc_final: 0.7935 (pt0) REVERT: o 4 LYS cc_start: 0.9347 (ttpp) cc_final: 0.9089 (ttmt) REVERT: o 19 GLN cc_start: 0.9287 (tt0) cc_final: 0.8997 (tm-30) REVERT: o 108 ASP cc_start: 0.9129 (m-30) cc_final: 0.8916 (m-30) REVERT: p 4 ILE cc_start: 0.8858 (pp) cc_final: 0.8547 (mm) REVERT: p 6 GLN cc_start: 0.8764 (tt0) cc_final: 0.8320 (tp-100) REVERT: p 8 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8352 (mt-10) REVERT: p 10 GLU cc_start: 0.8379 (pt0) cc_final: 0.7810 (pt0) REVERT: p 23 ASP cc_start: 0.8498 (m-30) cc_final: 0.8260 (m-30) REVERT: p 26 GLU cc_start: 0.8103 (pp20) cc_final: 0.7882 (pp20) REVERT: p 37 LYS cc_start: 0.9266 (tttt) cc_final: 0.9029 (tttt) REVERT: p 110 LYS cc_start: 0.8436 (mmmm) cc_final: 0.8216 (mmtp) REVERT: q 19 GLN cc_start: 0.8954 (mt0) cc_final: 0.8682 (mt0) REVERT: q 86 SER cc_start: 0.9586 (m) cc_final: 0.9348 (p) REVERT: q 96 ASP cc_start: 0.8820 (t70) cc_final: 0.8092 (t0) REVERT: q 100 PHE cc_start: 0.9002 (m-80) cc_final: 0.8648 (m-80) REVERT: q 116 LEU cc_start: 0.9493 (tt) cc_final: 0.9215 (tp) REVERT: r 18 GLN cc_start: 0.9116 (OUTLIER) cc_final: 0.8830 (pm20) REVERT: r 32 THR cc_start: 0.9181 (OUTLIER) cc_final: 0.8938 (p) REVERT: r 40 MET cc_start: 0.8566 (OUTLIER) cc_final: 0.8311 (ttm) REVERT: r 71 LYS cc_start: 0.9651 (OUTLIER) cc_final: 0.9196 (ttpp) REVERT: r 86 GLN cc_start: 0.9098 (OUTLIER) cc_final: 0.8862 (mt0) REVERT: s 1 MET cc_start: 0.7436 (pmm) cc_final: 0.7195 (pmt) REVERT: s 62 ASP cc_start: 0.8365 (p0) cc_final: 0.7528 (p0) REVERT: s 109 ASP cc_start: 0.8753 (OUTLIER) cc_final: 0.8410 (p0) REVERT: t 1 MET cc_start: 0.5876 (ttm) cc_final: 0.5441 (ttm) REVERT: t 4 GLU cc_start: 0.8842 (tm-30) cc_final: 0.8551 (tm-30) REVERT: t 28 ASN cc_start: 0.8891 (t0) cc_final: 0.8211 (t0) REVERT: t 30 ILE cc_start: 0.9190 (OUTLIER) cc_final: 0.8894 (pp) REVERT: t 33 LYS cc_start: 0.8533 (mtpt) cc_final: 0.8244 (mttp) REVERT: t 56 GLU cc_start: 0.8566 (tp30) cc_final: 0.8202 (tp30) REVERT: t 78 SER cc_start: 0.9311 (OUTLIER) cc_final: 0.8897 (m) REVERT: t 79 ASP cc_start: 0.9090 (p0) cc_final: 0.8651 (p0) REVERT: u 9 GLU cc_start: 0.8510 (tm-30) cc_final: 0.7614 (tm-30) REVERT: u 21 ARG cc_start: 0.8895 (ttp-110) cc_final: 0.8416 (mtp-110) REVERT: u 61 GLU cc_start: 0.8304 (mm-30) cc_final: 0.8098 (mm-30) REVERT: u 72 PHE cc_start: 0.9359 (t80) cc_final: 0.9155 (t80) REVERT: u 80 ASP cc_start: 0.8664 (t0) cc_final: 0.8412 (t0) REVERT: v 7 GLU cc_start: 0.8523 (mp0) cc_final: 0.8055 (mp0) REVERT: v 24 ASN cc_start: 0.8946 (t0) cc_final: 0.8528 (t0) REVERT: v 41 GLU cc_start: 0.7695 (pp20) cc_final: 0.7062 (pm20) REVERT: v 87 GLN cc_start: 0.9048 (mt0) cc_final: 0.8806 (mt0) REVERT: w 31 SER cc_start: 0.9413 (m) cc_final: 0.9182 (m) REVERT: w 66 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7576 (mt-10) REVERT: w 68 LYS cc_start: 0.9189 (OUTLIER) cc_final: 0.8905 (ptpp) REVERT: w 72 ASN cc_start: 0.9351 (m-40) cc_final: 0.9082 (m110) REVERT: x 16 ASN cc_start: 0.8728 (OUTLIER) cc_final: 0.8254 (m-40) REVERT: x 70 LEU cc_start: 0.9656 (OUTLIER) cc_final: 0.9387 (tm) REVERT: y 5 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8487 (mp0) REVERT: y 8 GLU cc_start: 0.8527 (mp0) cc_final: 0.7666 (mp0) REVERT: y 27 ASN cc_start: 0.9473 (m-40) cc_final: 0.9131 (m110) REVERT: y 31 GLN cc_start: 0.8652 (tt0) cc_final: 0.8311 (tt0) REVERT: z 5 LYS cc_start: 0.9117 (mmmt) cc_final: 0.8817 (mmpt) REVERT: z 38 GLU cc_start: 0.8220 (pp20) cc_final: 0.7926 (pp20) REVERT: z 55 LYS cc_start: 0.9053 (tttm) cc_final: 0.8840 (tptp) REVERT: A 8 LYS cc_start: 0.9342 (tppp) cc_final: 0.9135 (tppp) REVERT: A 10 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8549 (mm-30) REVERT: A 11 GLU cc_start: 0.8170 (tm-30) cc_final: 0.7498 (tm-30) REVERT: A 23 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8676 (mmmm) REVERT: A 56 ARG cc_start: 0.8666 (tpp-160) cc_final: 0.8362 (tpp80) REVERT: A 62 LYS cc_start: 0.9024 (mmmt) cc_final: 0.8710 (ttpp) REVERT: C 16 THR cc_start: 0.7982 (OUTLIER) cc_final: 0.7686 (p) REVERT: F 18 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8357 (tmtm) REVERT: F 26 ILE cc_start: 0.9069 (pt) cc_final: 0.8759 (pp) REVERT: F 32 LYS cc_start: 0.9229 (mtpt) cc_final: 0.8558 (mtpp) REVERT: H 106 ARG cc_start: 0.8599 (mmt-90) cc_final: 0.8291 (mmp80) REVERT: H 117 ASP cc_start: 0.8401 (p0) cc_final: 0.8174 (p0) REVERT: H 153 SER cc_start: 0.9281 (OUTLIER) cc_final: 0.8664 (t) REVERT: I 58 GLN cc_start: 0.8912 (mm110) cc_final: 0.8559 (mm110) REVERT: I 125 ASN cc_start: 0.9126 (m-40) cc_final: 0.7986 (m-40) REVERT: I 127 ARG cc_start: 0.8523 (mpp80) cc_final: 0.7839 (mpp80) REVERT: I 189 ASP cc_start: 0.9381 (m-30) cc_final: 0.8975 (m-30) REVERT: J 13 LYS cc_start: 0.9105 (ttmm) cc_final: 0.8857 (ttmm) REVERT: J 51 LYS cc_start: 0.9057 (ptmt) cc_final: 0.8623 (mtpt) REVERT: J 59 ILE cc_start: 0.9062 (OUTLIER) cc_final: 0.8787 (mt) REVERT: K 5 GLU cc_start: 0.8838 (OUTLIER) cc_final: 0.8532 (tp30) REVERT: K 40 GLU cc_start: 0.6966 (tt0) cc_final: 0.6539 (pt0) REVERT: K 53 LYS cc_start: 0.9267 (mtmt) cc_final: 0.9027 (ptpt) REVERT: K 65 GLU cc_start: 0.8652 (tt0) cc_final: 0.8193 (tm-30) REVERT: L 112 ASP cc_start: 0.7736 (m-30) cc_final: 0.7385 (m-30) REVERT: L 121 ASN cc_start: 0.9158 (m-40) cc_final: 0.8806 (m-40) REVERT: L 142 ARG cc_start: 0.9011 (ttm110) cc_final: 0.8598 (ttm-80) REVERT: M 75 GLN cc_start: 0.8706 (tt0) cc_final: 0.8505 (tt0) REVERT: M 113 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8106 (ttm170) REVERT: M 120 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8811 (pp) REVERT: N 44 ARG cc_start: 0.8634 (OUTLIER) cc_final: 0.8137 (mtm180) REVERT: N 45 MET cc_start: 0.8467 (pmm) cc_final: 0.8262 (ptp) REVERT: N 79 ARG cc_start: 0.9096 (OUTLIER) cc_final: 0.7958 (ttm-80) REVERT: N 102 PHE cc_start: 0.8990 (m-80) cc_final: 0.8719 (m-80) REVERT: O 8 ILE cc_start: 0.9543 (mt) cc_final: 0.9311 (pp) REVERT: O 16 ARG cc_start: 0.8391 (ptt180) cc_final: 0.8125 (ptp90) REVERT: O 20 GLN cc_start: 0.9149 (pp30) cc_final: 0.8912 (pp30) REVERT: O 59 LYS cc_start: 0.9267 (OUTLIER) cc_final: 0.8306 (ttpt) REVERT: O 66 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7564 (mt-10) REVERT: P 14 GLN cc_start: 0.8804 (tm-30) cc_final: 0.8439 (tm-30) REVERT: P 45 THR cc_start: 0.9242 (p) cc_final: 0.8910 (p) REVERT: P 63 GLN cc_start: 0.9192 (tt0) cc_final: 0.8442 (tm-30) REVERT: P 71 ASP cc_start: 0.8954 (OUTLIER) cc_final: 0.8632 (p0) REVERT: Q 2 THR cc_start: 0.8955 (m) cc_final: 0.8574 (p) REVERT: Q 75 GLU cc_start: 0.8252 (tp30) cc_final: 0.7603 (tm-30) REVERT: R 3 ILE cc_start: 0.9502 (mm) cc_final: 0.9274 (mp) REVERT: R 58 GLU cc_start: 0.9086 (tp30) cc_final: 0.8512 (mt-10) REVERT: R 65 GLU cc_start: 0.8436 (tp30) cc_final: 0.8104 (tp30) REVERT: R 68 LEU cc_start: 0.9561 (tp) cc_final: 0.9310 (tp) REVERT: R 71 GLU cc_start: 0.9220 (tt0) cc_final: 0.8871 (tp30) REVERT: R 74 MET cc_start: 0.8774 (OUTLIER) cc_final: 0.8284 (ppp) REVERT: R 77 LYS cc_start: 0.9294 (tppt) cc_final: 0.8852 (tppp) REVERT: R 81 ASP cc_start: 0.8427 (m-30) cc_final: 0.7870 (m-30) REVERT: R 88 LEU cc_start: 0.9625 (mt) cc_final: 0.9351 (mm) REVERT: R 99 GLN cc_start: 0.9399 (pm20) cc_final: 0.9086 (pm20) REVERT: S 19 TYR cc_start: 0.8429 (m-80) cc_final: 0.8181 (m-80) REVERT: S 42 ASN cc_start: 0.9267 (m-40) cc_final: 0.8948 (p0) REVERT: T 20 ASP cc_start: 0.8654 (t0) cc_final: 0.8313 (t0) REVERT: T 63 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8160 (tpm-80) REVERT: T 67 ASP cc_start: 0.8592 (m-30) cc_final: 0.8249 (m-30) REVERT: T 79 GLN cc_start: 0.8864 (tt0) cc_final: 0.8374 (tm-30) REVERT: T 83 ARG cc_start: 0.8804 (mmm-85) cc_final: 0.8410 (mmm-85) REVERT: U 53 ASP cc_start: 0.8701 (t0) cc_final: 0.8027 (t0) REVERT: V 17 GLU cc_start: 0.8233 (tt0) cc_final: 0.7901 (tm-30) REVERT: V 18 LYS cc_start: 0.9175 (mtmm) cc_final: 0.8788 (mtpt) REVERT: V 27 PHE cc_start: 0.8989 (OUTLIER) cc_final: 0.8779 (m-80) REVERT: V 32 ILE cc_start: 0.9589 (mp) cc_final: 0.9248 (tp) REVERT: V 59 GLU cc_start: 0.6950 (mp0) cc_final: 0.6605 (mp0) REVERT: V 68 LYS cc_start: 0.9300 (tttt) cc_final: 0.9031 (ttmm) REVERT: V 76 ARG cc_start: 0.8528 (ptt90) cc_final: 0.8278 (ppp80) REVERT: W 24 ASP cc_start: 0.8335 (t0) cc_final: 0.7781 (t0) REVERT: W 29 LYS cc_start: 0.9445 (tppp) cc_final: 0.9173 (tppp) REVERT: W 50 TYR cc_start: 0.8860 (m-80) cc_final: 0.8494 (m-80) REVERT: X 16 LYS cc_start: 0.8521 (mtpp) cc_final: 0.8146 (mmpt) REVERT: X 19 GLU cc_start: 0.8333 (pp20) cc_final: 0.8129 (pp20) REVERT: X 64 GLU cc_start: 0.8704 (tp30) cc_final: 0.8157 (tp30) REVERT: X 72 GLU cc_start: 0.8333 (mt-10) cc_final: 0.8002 (mt-10) REVERT: Y 14 GLU cc_start: 0.8543 (tp30) cc_final: 0.8223 (tp30) REVERT: Y 70 LYS cc_start: 0.8883 (tttt) cc_final: 0.8625 (tttp) REVERT: Z 6 ARG cc_start: 0.6618 (ttp80) cc_final: 0.6236 (ttp80) REVERT: Z 54 ARG cc_start: 0.8750 (mtp180) cc_final: 0.8326 (ttp-110) REVERT: Z 61 ARG cc_start: 0.7464 (ppt170) cc_final: 0.7059 (pmm150) outliers start: 333 outliers final: 228 residues processed: 1862 average time/residue: 1.9632 time to fit residues: 5430.9091 Evaluate side-chains 1936 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1674 time to evaluate : 6.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 67 ARG Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 110 ILE Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 169 ARG Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 126 LEU Chi-restraints excluded: chain i residue 85 ILE Chi-restraints excluded: chain i residue 89 SER Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 20 MET Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 24 MET Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 101 ASP Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 18 GLN Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 27 ILE Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 30 SER Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain t residue 78 SER Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 11 SER Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain A residue 9 TYR Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 38 SER Chi-restraints excluded: chain A residue 39 LYS Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain F residue 28 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 LYS Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 91 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 99 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 42 ASP Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 18 PHE Chi-restraints excluded: chain Z residue 50 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 924 optimal weight: 5.9990 chunk 974 optimal weight: 9.9990 chunk 888 optimal weight: 0.7980 chunk 947 optimal weight: 1.9990 chunk 973 optimal weight: 1.9990 chunk 570 optimal weight: 0.9990 chunk 412 optimal weight: 6.9990 chunk 744 optimal weight: 1.9990 chunk 290 optimal weight: 10.0000 chunk 856 optimal weight: 20.0000 chunk 896 optimal weight: 8.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 22 ASN j 67 ASN j 136 GLN l 104 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 5 ASN y 45 GLN ** A 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 18 ASN H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 11 GLN J 60 GLN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN O 58 ASN O 64 GLN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN U 26 ASN V 8 GLN Y 60 GLN ** Z 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8873 moved from start: 0.2943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 161909 Z= 0.167 Angle : 0.588 14.288 242063 Z= 0.301 Chirality : 0.033 0.286 30929 Planarity : 0.004 0.068 13090 Dihedral : 23.298 179.833 80663 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 12.80 Ramachandran Plot: Outliers : 0.25 % Allowed : 8.32 % Favored : 91.43 % Rotamer: Outliers : 5.24 % Allowed : 34.35 % Favored : 60.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.14 % 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: -1.49 (0.11), residues: 5976 helix: 0.05 (0.13), residues: 1870 sheet: -0.82 (0.16), residues: 1049 loop : -1.73 (0.11), residues: 3057 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP L 102 HIS 0.015 0.001 HIS d 165 PHE 0.038 0.001 PHE i 41 TYR 0.027 0.002 TYR Z 37 ARG 0.016 0.001 ARG V 5 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2008 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 1748 time to evaluate : 6.381 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: b 44 ASN cc_start: 0.8754 (OUTLIER) cc_final: 0.8466 (m-40) REVERT: b 65 ASP cc_start: 0.8328 (t0) cc_final: 0.7981 (t0) REVERT: b 97 ASP cc_start: 0.9123 (p0) cc_final: 0.8705 (p0) REVERT: b 99 GLU cc_start: 0.8354 (tt0) cc_final: 0.7930 (pt0) REVERT: b 250 GLN cc_start: 0.8765 (tm-30) cc_final: 0.8442 (tm-30) REVERT: c 181 ASP cc_start: 0.8198 (t0) cc_final: 0.7880 (t0) REVERT: d 115 GLN cc_start: 0.8956 (mm-40) cc_final: 0.8661 (mm110) REVERT: d 168 ASP cc_start: 0.8139 (t0) cc_final: 0.7725 (t0) REVERT: e 20 ASN cc_start: 0.9188 (p0) cc_final: 0.8928 (p0) REVERT: e 71 LYS cc_start: 0.8641 (ttmt) cc_final: 0.8346 (ptpt) REVERT: e 80 GLN cc_start: 0.8862 (tp40) cc_final: 0.8467 (tp40) REVERT: e 82 TYR cc_start: 0.8276 (m-10) cc_final: 0.8027 (m-10) REVERT: f 61 TRP cc_start: 0.9054 (m100) cc_final: 0.8840 (m100) REVERT: f 82 PHE cc_start: 0.8501 (m-80) cc_final: 0.7995 (m-80) REVERT: f 100 ASN cc_start: 0.8668 (p0) cc_final: 0.8158 (p0) REVERT: f 142 GLN cc_start: 0.8832 (tp40) cc_final: 0.8596 (mm-40) REVERT: g 33 GLN cc_start: 0.9331 (OUTLIER) cc_final: 0.8654 (mp10) REVERT: g 60 GLU cc_start: 0.8559 (tm-30) cc_final: 0.8140 (pt0) REVERT: g 70 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6488 (tp30) REVERT: g 129 GLU cc_start: 0.6407 (OUTLIER) cc_final: 0.5748 (mm-30) REVERT: g 130 VAL cc_start: 0.6926 (m) cc_final: 0.6534 (p) REVERT: g 137 GLU cc_start: 0.6842 (tp30) cc_final: 0.6597 (tp30) REVERT: h 15 VAL cc_start: 0.4853 (m) cc_final: 0.4604 (p) REVERT: h 38 MET cc_start: 0.0392 (mmt) cc_final: -0.1633 (mtt) REVERT: h 126 LEU cc_start: 0.2845 (OUTLIER) cc_final: 0.2599 (pp) REVERT: i 89 SER cc_start: 0.6571 (OUTLIER) cc_final: 0.5482 (p) REVERT: i 116 MET cc_start: 0.0929 (mmp) cc_final: -0.1762 (tpt) REVERT: i 135 MET cc_start: -0.2372 (mmt) cc_final: -0.3951 (ttm) REVERT: j 31 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8055 (tp30) REVERT: j 125 TYR cc_start: 0.8754 (m-80) cc_final: 0.8549 (m-80) REVERT: k 93 GLN cc_start: 0.8896 (mm-40) cc_final: 0.8529 (mm-40) REVERT: k 104 THR cc_start: 0.9482 (p) cc_final: 0.9233 (m) REVERT: k 106 GLU cc_start: 0.8618 (mp0) cc_final: 0.7998 (mp0) REVERT: l 58 TYR cc_start: 0.8570 (p90) cc_final: 0.7999 (p90) REVERT: l 105 ILE cc_start: 0.9673 (mt) cc_final: 0.9425 (mm) REVERT: m 40 ARG cc_start: 0.9052 (OUTLIER) cc_final: 0.7911 (mtm180) REVERT: m 47 GLU cc_start: 0.8397 (tp30) cc_final: 0.7989 (tp30) REVERT: m 127 LYS cc_start: 0.8840 (tppt) cc_final: 0.8530 (tppt) REVERT: n 112 TYR cc_start: 0.9044 (m-80) cc_final: 0.8678 (m-80) REVERT: n 114 GLU cc_start: 0.8257 (pt0) cc_final: 0.7953 (pt0) REVERT: o 4 LYS cc_start: 0.9296 (ttpp) cc_final: 0.9058 (ttmm) REVERT: o 19 GLN cc_start: 0.9258 (tt0) cc_final: 0.8998 (tm-30) REVERT: o 104 GLN cc_start: 0.9408 (tt0) cc_final: 0.9153 (tt0) REVERT: o 108 ASP cc_start: 0.9086 (m-30) cc_final: 0.8860 (m-30) REVERT: p 4 ILE cc_start: 0.8778 (OUTLIER) cc_final: 0.8533 (mm) REVERT: p 6 GLN cc_start: 0.8718 (tt0) cc_final: 0.8293 (tp-100) REVERT: p 8 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8291 (mt-10) REVERT: p 10 GLU cc_start: 0.8369 (pt0) cc_final: 0.7764 (pt0) REVERT: p 23 ASP cc_start: 0.8384 (m-30) cc_final: 0.8101 (m-30) REVERT: p 37 LYS cc_start: 0.9271 (tttt) cc_final: 0.9067 (tttt) REVERT: q 86 SER cc_start: 0.9577 (m) cc_final: 0.9361 (p) REVERT: q 96 ASP cc_start: 0.8755 (t70) cc_final: 0.8004 (t0) REVERT: q 100 PHE cc_start: 0.8930 (m-80) cc_final: 0.8640 (m-80) REVERT: q 116 LEU cc_start: 0.9464 (tt) cc_final: 0.9206 (tp) REVERT: r 1 MET cc_start: 0.9069 (tpp) cc_final: 0.8475 (tpt) REVERT: r 32 THR cc_start: 0.9182 (OUTLIER) cc_final: 0.8964 (p) REVERT: r 40 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.8040 (ttm) REVERT: r 71 LYS cc_start: 0.9629 (OUTLIER) cc_final: 0.9161 (ttpp) REVERT: r 86 GLN cc_start: 0.9041 (OUTLIER) cc_final: 0.8825 (mt0) REVERT: s 62 ASP cc_start: 0.8285 (p0) cc_final: 0.7780 (p0) REVERT: s 109 ASP cc_start: 0.8806 (OUTLIER) cc_final: 0.8485 (p0) REVERT: t 1 MET cc_start: 0.5833 (ttm) cc_final: 0.5504 (ttm) REVERT: t 4 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8481 (tm-30) REVERT: t 28 ASN cc_start: 0.8947 (t0) cc_final: 0.8322 (t0) REVERT: t 33 LYS cc_start: 0.8469 (mtpt) cc_final: 0.8182 (mttp) REVERT: t 69 ARG cc_start: 0.8019 (mtp-110) cc_final: 0.7239 (mtp180) REVERT: t 79 ASP cc_start: 0.9062 (p0) cc_final: 0.8646 (p0) REVERT: u 9 GLU cc_start: 0.8557 (tm-30) cc_final: 0.7849 (tm-30) REVERT: u 21 ARG cc_start: 0.8892 (ttp-110) cc_final: 0.8441 (mtp-110) REVERT: u 61 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8116 (mm-30) REVERT: u 80 ASP cc_start: 0.8699 (t0) cc_final: 0.8307 (t0) REVERT: v 7 GLU cc_start: 0.8545 (mp0) cc_final: 0.8279 (mp0) REVERT: v 24 ASN cc_start: 0.8873 (OUTLIER) cc_final: 0.8439 (t0) REVERT: v 41 GLU cc_start: 0.7514 (pp20) cc_final: 0.7046 (pm20) REVERT: v 58 SER cc_start: 0.9118 (m) cc_final: 0.8795 (p) REVERT: v 87 GLN cc_start: 0.8983 (mt0) cc_final: 0.8764 (mt0) REVERT: w 31 SER cc_start: 0.9280 (m) cc_final: 0.9059 (m) REVERT: w 66 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7546 (mt-10) REVERT: w 68 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8892 (ptpp) REVERT: w 72 ASN cc_start: 0.9293 (m-40) cc_final: 0.9031 (m110) REVERT: x 16 ASN cc_start: 0.8686 (OUTLIER) cc_final: 0.8256 (m-40) REVERT: x 70 LEU cc_start: 0.9639 (OUTLIER) cc_final: 0.9146 (tm) REVERT: y 1 MET cc_start: 0.8603 (tpt) cc_final: 0.8316 (tpp) REVERT: y 5 GLU cc_start: 0.8711 (mm-30) cc_final: 0.8203 (mp0) REVERT: y 8 GLU cc_start: 0.8437 (mp0) cc_final: 0.7618 (mp0) REVERT: y 9 LYS cc_start: 0.9376 (pptt) cc_final: 0.8873 (pptt) REVERT: y 27 ASN cc_start: 0.9462 (m-40) cc_final: 0.9106 (m110) REVERT: y 31 GLN cc_start: 0.8641 (tt0) cc_final: 0.8291 (tt0) REVERT: z 2 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.7788 (mppt) REVERT: z 5 LYS cc_start: 0.9142 (mmmt) cc_final: 0.8723 (mmmt) REVERT: z 38 GLU cc_start: 0.8191 (pp20) cc_final: 0.7933 (pp20) REVERT: A 20 ASN cc_start: 0.7304 (t0) cc_final: 0.7073 (t0) REVERT: A 62 LYS cc_start: 0.8991 (mmmt) cc_final: 0.8753 (ttpp) REVERT: B 39 ARG cc_start: 0.8955 (tpt170) cc_final: 0.8540 (tpt170) REVERT: C 5 ARG cc_start: 0.8011 (ttt90) cc_final: 0.7754 (ttt-90) REVERT: F 18 LYS cc_start: 0.8804 (OUTLIER) cc_final: 0.8310 (tmtm) REVERT: F 26 ILE cc_start: 0.9014 (pt) cc_final: 0.8714 (pp) REVERT: G 48 MET cc_start: 0.9375 (mmm) cc_final: 0.8999 (mtp) REVERT: H 106 ARG cc_start: 0.8570 (mmt-90) cc_final: 0.8212 (mmp80) REVERT: H 117 ASP cc_start: 0.8354 (p0) cc_final: 0.8120 (p0) REVERT: H 141 MET cc_start: 0.9173 (mmt) cc_final: 0.8965 (mmt) REVERT: H 153 SER cc_start: 0.9107 (OUTLIER) cc_final: 0.8622 (t) REVERT: H 182 ASP cc_start: 0.7919 (m-30) cc_final: 0.7396 (m-30) REVERT: I 58 GLN cc_start: 0.8841 (mm110) cc_final: 0.8521 (mm110) REVERT: I 125 ASN cc_start: 0.9112 (m-40) cc_final: 0.7932 (m-40) REVERT: I 127 ARG cc_start: 0.8387 (mpp80) cc_final: 0.7800 (mpp80) REVERT: I 189 ASP cc_start: 0.9359 (m-30) cc_final: 0.8963 (m-30) REVERT: J 51 LYS cc_start: 0.9064 (ptmt) cc_final: 0.8845 (mtpt) REVERT: J 59 ILE cc_start: 0.9021 (pp) cc_final: 0.8780 (mt) REVERT: J 64 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8321 (mm-30) REVERT: J 67 ARG cc_start: 0.8986 (ttm110) cc_final: 0.8711 (ttm110) REVERT: J 115 GLU cc_start: 0.8103 (pp20) cc_final: 0.7832 (pp20) REVERT: K 5 GLU cc_start: 0.8634 (OUTLIER) cc_final: 0.8421 (tp30) REVERT: K 40 GLU cc_start: 0.6907 (tt0) cc_final: 0.6499 (pt0) REVERT: K 65 GLU cc_start: 0.8657 (tt0) cc_final: 0.8244 (tm-30) REVERT: L 102 TRP cc_start: 0.9258 (m-10) cc_final: 0.9054 (m-10) REVERT: L 112 ASP cc_start: 0.7760 (m-30) cc_final: 0.7418 (m-30) REVERT: L 121 ASN cc_start: 0.9163 (m-40) cc_final: 0.8848 (m-40) REVERT: L 142 ARG cc_start: 0.9031 (ttm110) cc_final: 0.8716 (ttm110) REVERT: L 143 MET cc_start: 0.8877 (ttp) cc_final: 0.8656 (ttm) REVERT: M 24 VAL cc_start: 0.9050 (t) cc_final: 0.8817 (m) REVERT: M 113 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.8099 (ttm170) REVERT: M 120 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.8821 (pp) REVERT: N 79 ARG cc_start: 0.9078 (OUTLIER) cc_final: 0.7863 (ttm-80) REVERT: N 102 PHE cc_start: 0.8939 (m-80) cc_final: 0.8627 (m-80) REVERT: N 115 VAL cc_start: 0.9623 (p) cc_final: 0.9377 (t) REVERT: O 16 ARG cc_start: 0.8348 (ptt180) cc_final: 0.8104 (ptp90) REVERT: O 20 GLN cc_start: 0.9155 (pp30) cc_final: 0.8900 (pp30) REVERT: O 99 GLN cc_start: 0.9013 (tt0) cc_final: 0.8724 (mt0) REVERT: P 14 GLN cc_start: 0.8809 (tm-30) cc_final: 0.8440 (tm-30) REVERT: P 35 ASP cc_start: 0.8566 (p0) cc_final: 0.8324 (p0) REVERT: P 63 GLN cc_start: 0.9146 (tt0) cc_final: 0.8424 (tm-30) REVERT: P 71 ASP cc_start: 0.8951 (OUTLIER) cc_final: 0.8516 (p0) REVERT: Q 2 THR cc_start: 0.8777 (m) cc_final: 0.8418 (p) REVERT: Q 75 GLU cc_start: 0.8214 (tp30) cc_final: 0.7588 (tm-30) REVERT: Q 111 GLN cc_start: 0.9120 (mt0) cc_final: 0.8778 (mt0) REVERT: R 3 ILE cc_start: 0.9412 (mm) cc_final: 0.9180 (mp) REVERT: R 58 GLU cc_start: 0.9067 (tp30) cc_final: 0.8523 (mt-10) REVERT: R 65 GLU cc_start: 0.8443 (tp30) cc_final: 0.8139 (tp30) REVERT: R 68 LEU cc_start: 0.9554 (tp) cc_final: 0.9287 (tp) REVERT: R 71 GLU cc_start: 0.9187 (tt0) cc_final: 0.8882 (tp30) REVERT: R 74 MET cc_start: 0.8748 (OUTLIER) cc_final: 0.8369 (ppp) REVERT: R 77 LYS cc_start: 0.9297 (tppt) cc_final: 0.8903 (tppp) REVERT: R 81 ASP cc_start: 0.8406 (m-30) cc_final: 0.7899 (m-30) REVERT: R 88 LEU cc_start: 0.9580 (mt) cc_final: 0.9317 (mm) REVERT: R 99 GLN cc_start: 0.9318 (pm20) cc_final: 0.9077 (pm20) REVERT: S 18 LYS cc_start: 0.9573 (tttm) cc_final: 0.9357 (tttm) REVERT: S 42 ASN cc_start: 0.9253 (m-40) cc_final: 0.8919 (p0) REVERT: T 13 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8435 (tm-30) REVERT: T 20 ASP cc_start: 0.8641 (t0) cc_final: 0.8390 (t0) REVERT: T 67 ASP cc_start: 0.8538 (m-30) cc_final: 0.8214 (m-30) REVERT: T 79 GLN cc_start: 0.8812 (tt0) cc_final: 0.8531 (tm-30) REVERT: T 83 ARG cc_start: 0.8846 (mmm-85) cc_final: 0.8243 (ttt180) REVERT: U 53 ASP cc_start: 0.8616 (t0) cc_final: 0.7945 (t0) REVERT: U 63 GLN cc_start: 0.8547 (mp10) cc_final: 0.8178 (mp10) REVERT: V 17 GLU cc_start: 0.8090 (tt0) cc_final: 0.7888 (tm-30) REVERT: V 32 ILE cc_start: 0.9557 (mp) cc_final: 0.9201 (tp) REVERT: V 59 GLU cc_start: 0.6971 (mp0) cc_final: 0.6658 (mp0) REVERT: V 68 LYS cc_start: 0.9248 (tttt) cc_final: 0.8968 (ttmm) REVERT: V 76 ARG cc_start: 0.8557 (ptt90) cc_final: 0.8329 (ppp80) REVERT: W 24 ASP cc_start: 0.8288 (t0) cc_final: 0.7737 (t0) REVERT: W 29 LYS cc_start: 0.9381 (tppp) cc_final: 0.9072 (tppp) REVERT: W 50 TYR cc_start: 0.8729 (m-80) cc_final: 0.8412 (m-80) REVERT: X 16 LYS cc_start: 0.8432 (mtpp) cc_final: 0.8065 (mmpt) REVERT: X 37 SER cc_start: 0.9220 (m) cc_final: 0.9018 (t) REVERT: X 64 GLU cc_start: 0.8638 (tp30) cc_final: 0.8121 (tp30) REVERT: Y 14 GLU cc_start: 0.8465 (tp30) cc_final: 0.8054 (tp30) REVERT: Y 70 LYS cc_start: 0.8769 (tttt) cc_final: 0.8373 (ttmm) REVERT: Z 6 ARG cc_start: 0.6457 (ttp80) cc_final: 0.6113 (ttp80) REVERT: Z 15 LEU cc_start: 0.7496 (pp) cc_final: 0.7214 (mm) REVERT: Z 43 GLU cc_start: 0.8754 (pt0) cc_final: 0.8240 (pt0) REVERT: Z 54 ARG cc_start: 0.8633 (mtp180) cc_final: 0.8268 (ttp-110) REVERT: Z 61 ARG cc_start: 0.7664 (ppt170) cc_final: 0.6908 (pmm150) outliers start: 260 outliers final: 169 residues processed: 1850 average time/residue: 1.9843 time to fit residues: 5465.7833 Evaluate side-chains 1899 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1704 time to evaluate : 6.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 110 ILE Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 131 VAL Chi-restraints excluded: chain f residue 169 ARG Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 126 LEU Chi-restraints excluded: chain i residue 89 SER Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 71 LYS Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 30 SER Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 40 SER Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain A residue 9 TYR Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 38 SER Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 65 LYS Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 91 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 944 optimal weight: 9.9990 chunk 622 optimal weight: 10.0000 chunk 1002 optimal weight: 10.0000 chunk 611 optimal weight: 8.9990 chunk 475 optimal weight: 7.9990 chunk 696 optimal weight: 3.9990 chunk 1051 optimal weight: 8.9990 chunk 967 optimal weight: 2.9990 chunk 836 optimal weight: 10.0000 chunk 86 optimal weight: 10.0000 chunk 646 optimal weight: 7.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: f 63 GLN j 67 ASN j 136 GLN l 104 GLN m 45 GLN n 23 ASN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 11 GLN y 45 GLN ** A 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 24 ASN H 31 ASN I 135 GLN J 11 GLN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 75 GLN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8934 moved from start: 0.2762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 161909 Z= 0.367 Angle : 0.650 14.949 242063 Z= 0.333 Chirality : 0.037 0.332 30929 Planarity : 0.005 0.088 13090 Dihedral : 23.238 178.465 80662 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 13.16 Ramachandran Plot: Outliers : 0.28 % Allowed : 9.29 % Favored : 90.43 % Rotamer: Outliers : 5.00 % Allowed : 34.97 % Favored : 60.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.12 % 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: -1.57 (0.11), residues: 5976 helix: -0.06 (0.12), residues: 1902 sheet: -0.86 (0.16), residues: 1036 loop : -1.75 (0.11), residues: 3038 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP L 102 HIS 0.017 0.001 HIS d 165 PHE 0.038 0.002 PHE i 41 TYR 0.045 0.002 TYR T 77 ARG 0.017 0.001 ARG V 5 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11952 Ramachandran restraints generated. 5976 Oldfield, 0 Emsley, 5976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1941 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1693 time to evaluate : 6.974 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: b 65 ASP cc_start: 0.8352 (t0) cc_final: 0.8022 (t0) REVERT: b 97 ASP cc_start: 0.9147 (p0) cc_final: 0.8752 (p0) REVERT: b 99 GLU cc_start: 0.8372 (tt0) cc_final: 0.7864 (pt0) REVERT: b 250 GLN cc_start: 0.8790 (OUTLIER) cc_final: 0.8457 (tm-30) REVERT: c 181 ASP cc_start: 0.8236 (t0) cc_final: 0.7904 (t0) REVERT: d 115 GLN cc_start: 0.8980 (mm-40) cc_final: 0.8608 (mm-40) REVERT: d 168 ASP cc_start: 0.8155 (t0) cc_final: 0.7738 (t0) REVERT: e 20 ASN cc_start: 0.9231 (p0) cc_final: 0.8969 (p0) REVERT: e 80 GLN cc_start: 0.8841 (tp40) cc_final: 0.8439 (tp40) REVERT: e 82 TYR cc_start: 0.8305 (m-10) cc_final: 0.8038 (m-10) REVERT: f 61 TRP cc_start: 0.9085 (m100) cc_final: 0.8870 (m100) REVERT: f 82 PHE cc_start: 0.8517 (m-80) cc_final: 0.8000 (m-80) REVERT: f 100 ASN cc_start: 0.8680 (p0) cc_final: 0.8156 (p0) REVERT: f 127 GLN cc_start: 0.7204 (mm-40) cc_final: 0.6868 (mm-40) REVERT: g 33 GLN cc_start: 0.9322 (OUTLIER) cc_final: 0.8654 (mp10) REVERT: g 70 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6379 (tp30) REVERT: g 137 GLU cc_start: 0.6813 (tp30) cc_final: 0.6558 (tp30) REVERT: h 15 VAL cc_start: 0.4888 (m) cc_final: 0.4637 (p) REVERT: h 38 MET cc_start: 0.0600 (mmt) cc_final: -0.1590 (mtt) REVERT: h 126 LEU cc_start: 0.2856 (OUTLIER) cc_final: 0.2596 (pp) REVERT: i 89 SER cc_start: 0.6649 (OUTLIER) cc_final: 0.5627 (p) REVERT: i 116 MET cc_start: 0.0972 (mmp) cc_final: -0.0857 (tpt) REVERT: i 135 MET cc_start: -0.2289 (mmt) cc_final: -0.3961 (ttm) REVERT: j 31 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8122 (tp30) REVERT: k 93 GLN cc_start: 0.8942 (mm-40) cc_final: 0.8566 (mm-40) REVERT: k 104 THR cc_start: 0.9571 (p) cc_final: 0.9236 (m) REVERT: k 106 GLU cc_start: 0.8647 (mp0) cc_final: 0.8016 (mp0) REVERT: k 113 MET cc_start: 0.8423 (mmp) cc_final: 0.8193 (mpp) REVERT: l 58 TYR cc_start: 0.8648 (p90) cc_final: 0.8004 (p90) REVERT: l 105 ILE cc_start: 0.9701 (mt) cc_final: 0.9478 (mm) REVERT: m 40 ARG cc_start: 0.9092 (OUTLIER) cc_final: 0.8074 (mtm180) REVERT: m 47 GLU cc_start: 0.8391 (tp30) cc_final: 0.8027 (tp30) REVERT: n 112 TYR cc_start: 0.9065 (m-80) cc_final: 0.8708 (m-80) REVERT: n 114 GLU cc_start: 0.8224 (pt0) cc_final: 0.7913 (pt0) REVERT: n 117 ASP cc_start: 0.7489 (OUTLIER) cc_final: 0.7245 (t0) REVERT: o 4 LYS cc_start: 0.9299 (ttpp) cc_final: 0.9050 (ttmm) REVERT: o 19 GLN cc_start: 0.9279 (tt0) cc_final: 0.8999 (tm-30) REVERT: o 108 ASP cc_start: 0.9119 (m-30) cc_final: 0.8913 (m-30) REVERT: p 4 ILE cc_start: 0.8847 (pp) cc_final: 0.8478 (mm) REVERT: p 6 GLN cc_start: 0.8783 (tt0) cc_final: 0.8395 (tp-100) REVERT: p 8 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8337 (mt-10) REVERT: p 10 GLU cc_start: 0.8406 (pt0) cc_final: 0.7876 (pt0) REVERT: p 23 ASP cc_start: 0.8484 (m-30) cc_final: 0.8272 (m-30) REVERT: p 26 GLU cc_start: 0.8143 (pp20) cc_final: 0.7424 (pp20) REVERT: p 84 SER cc_start: 0.9033 (t) cc_final: 0.8759 (p) REVERT: q 86 SER cc_start: 0.9591 (m) cc_final: 0.9348 (p) REVERT: q 96 ASP cc_start: 0.8814 (t70) cc_final: 0.8067 (t0) REVERT: q 100 PHE cc_start: 0.8975 (m-80) cc_final: 0.8655 (m-80) REVERT: q 116 LEU cc_start: 0.9487 (tt) cc_final: 0.9225 (tp) REVERT: r 40 MET cc_start: 0.8580 (OUTLIER) cc_final: 0.8336 (ttm) REVERT: r 53 PHE cc_start: 0.8634 (m-80) cc_final: 0.8353 (m-80) REVERT: r 86 GLN cc_start: 0.9098 (OUTLIER) cc_final: 0.8876 (mt0) REVERT: s 62 ASP cc_start: 0.8487 (p0) cc_final: 0.8006 (p0) REVERT: s 109 ASP cc_start: 0.8775 (OUTLIER) cc_final: 0.8433 (p0) REVERT: t 1 MET cc_start: 0.6030 (ttm) cc_final: 0.5698 (ttm) REVERT: t 4 GLU cc_start: 0.8773 (tm-30) cc_final: 0.8490 (tm-30) REVERT: t 28 ASN cc_start: 0.8987 (t0) cc_final: 0.8225 (t0) REVERT: t 33 LYS cc_start: 0.8515 (mtpt) cc_final: 0.8187 (mttp) REVERT: t 79 ASP cc_start: 0.9074 (p0) cc_final: 0.8638 (p0) REVERT: u 9 GLU cc_start: 0.8508 (tm-30) cc_final: 0.7794 (tm-30) REVERT: u 21 ARG cc_start: 0.8907 (ttp-110) cc_final: 0.8506 (mtp-110) REVERT: v 7 GLU cc_start: 0.8520 (mp0) cc_final: 0.8200 (mp0) REVERT: v 24 ASN cc_start: 0.8945 (OUTLIER) cc_final: 0.8524 (t0) REVERT: v 41 GLU cc_start: 0.7649 (pp20) cc_final: 0.7086 (pm20) REVERT: v 87 GLN cc_start: 0.9035 (mt0) cc_final: 0.8797 (mt0) REVERT: w 31 SER cc_start: 0.9413 (m) cc_final: 0.9186 (m) REVERT: w 66 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7566 (mt-10) REVERT: w 68 LYS cc_start: 0.9196 (OUTLIER) cc_final: 0.8928 (ptpp) REVERT: w 72 ASN cc_start: 0.9358 (m-40) cc_final: 0.9087 (m110) REVERT: x 16 ASN cc_start: 0.8738 (OUTLIER) cc_final: 0.8284 (m-40) REVERT: x 70 LEU cc_start: 0.9618 (OUTLIER) cc_final: 0.9300 (tm) REVERT: y 5 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8232 (mp0) REVERT: y 8 GLU cc_start: 0.8504 (mp0) cc_final: 0.7626 (mp0) REVERT: y 9 LYS cc_start: 0.9397 (pptt) cc_final: 0.8966 (pptt) REVERT: y 27 ASN cc_start: 0.9468 (m-40) cc_final: 0.9121 (m110) REVERT: y 31 GLN cc_start: 0.8650 (tt0) cc_final: 0.8296 (tt0) REVERT: z 5 LYS cc_start: 0.9174 (mmmt) cc_final: 0.8935 (mmmm) REVERT: z 38 GLU cc_start: 0.8282 (pp20) cc_final: 0.8039 (pp20) REVERT: A 8 LYS cc_start: 0.9296 (tppp) cc_final: 0.8984 (tppp) REVERT: A 13 THR cc_start: 0.9147 (m) cc_final: 0.8885 (p) REVERT: A 25 ARG cc_start: 0.8684 (mtp180) cc_final: 0.8032 (mmm-85) REVERT: A 56 ARG cc_start: 0.8609 (tpp80) cc_final: 0.7996 (tpp80) REVERT: A 62 LYS cc_start: 0.9034 (mmmt) cc_final: 0.8770 (ttpp) REVERT: F 18 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8336 (tmtm) REVERT: F 26 ILE cc_start: 0.9050 (pt) cc_final: 0.8737 (pp) REVERT: H 7 ASN cc_start: 0.9155 (t0) cc_final: 0.8809 (t0) REVERT: H 106 ARG cc_start: 0.8588 (mmt-90) cc_final: 0.8248 (mmp80) REVERT: H 117 ASP cc_start: 0.8374 (p0) cc_final: 0.8136 (p0) REVERT: H 153 SER cc_start: 0.9259 (OUTLIER) cc_final: 0.8636 (t) REVERT: H 169 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7190 (tm-30) REVERT: I 58 GLN cc_start: 0.8897 (mm110) cc_final: 0.8555 (mm110) REVERT: I 64 TYR cc_start: 0.9178 (m-80) cc_final: 0.8861 (m-80) REVERT: I 189 ASP cc_start: 0.9366 (m-30) cc_final: 0.8951 (m-30) REVERT: J 59 ILE cc_start: 0.9111 (pp) cc_final: 0.8760 (mt) REVERT: J 67 ARG cc_start: 0.8981 (ttm110) cc_final: 0.8657 (ttm110) REVERT: K 5 GLU cc_start: 0.8771 (OUTLIER) cc_final: 0.8533 (tp30) REVERT: K 40 GLU cc_start: 0.6958 (tt0) cc_final: 0.6538 (pt0) REVERT: K 65 GLU cc_start: 0.8657 (tt0) cc_final: 0.8181 (tm-30) REVERT: L 112 ASP cc_start: 0.7779 (m-30) cc_final: 0.7436 (m-30) REVERT: L 121 ASN cc_start: 0.9150 (m-40) cc_final: 0.8776 (m-40) REVERT: L 142 ARG cc_start: 0.9036 (ttm110) cc_final: 0.8714 (ttm110) REVERT: M 113 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.8114 (ttm170) REVERT: M 120 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8840 (pp) REVERT: N 79 ARG cc_start: 0.9075 (OUTLIER) cc_final: 0.7859 (ttm-80) REVERT: N 102 PHE cc_start: 0.9018 (m-80) cc_final: 0.8736 (m-80) REVERT: O 16 ARG cc_start: 0.8358 (ptt180) cc_final: 0.8129 (ptp90) REVERT: O 20 GLN cc_start: 0.9154 (pp30) cc_final: 0.8925 (pp30) REVERT: O 59 LYS cc_start: 0.9246 (OUTLIER) cc_final: 0.8362 (ttpt) REVERT: O 66 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7519 (mt-10) REVERT: O 99 GLN cc_start: 0.9021 (tt0) cc_final: 0.8721 (mt0) REVERT: P 14 GLN cc_start: 0.8819 (tm-30) cc_final: 0.8389 (tm-30) REVERT: P 63 GLN cc_start: 0.9195 (tt0) cc_final: 0.8440 (tm-30) REVERT: P 71 ASP cc_start: 0.8954 (OUTLIER) cc_final: 0.8614 (p0) REVERT: P 82 GLU cc_start: 0.8039 (pt0) cc_final: 0.7629 (pm20) REVERT: Q 2 THR cc_start: 0.8923 (m) cc_final: 0.8530 (p) REVERT: Q 75 GLU cc_start: 0.8255 (tp30) cc_final: 0.7641 (tm-30) REVERT: Q 111 GLN cc_start: 0.9060 (mt0) cc_final: 0.8736 (mt0) REVERT: R 3 ILE cc_start: 0.9502 (mm) cc_final: 0.9276 (mp) REVERT: R 58 GLU cc_start: 0.9063 (tp30) cc_final: 0.8464 (mt-10) REVERT: R 65 GLU cc_start: 0.8434 (tp30) cc_final: 0.8115 (tp30) REVERT: R 68 LEU cc_start: 0.9550 (tp) cc_final: 0.9279 (tp) REVERT: R 71 GLU cc_start: 0.9212 (tt0) cc_final: 0.8967 (tp30) REVERT: R 74 MET cc_start: 0.8766 (OUTLIER) cc_final: 0.8526 (ppp) REVERT: R 77 LYS cc_start: 0.9295 (tppt) cc_final: 0.8851 (tppp) REVERT: R 81 ASP cc_start: 0.8426 (m-30) cc_final: 0.7868 (m-30) REVERT: R 88 LEU cc_start: 0.9616 (mt) cc_final: 0.9353 (mm) REVERT: R 99 GLN cc_start: 0.9387 (pm20) cc_final: 0.9084 (pm20) REVERT: S 42 ASN cc_start: 0.9270 (m-40) cc_final: 0.8940 (p0) REVERT: T 20 ASP cc_start: 0.8722 (t0) cc_final: 0.8448 (t0) REVERT: T 67 ASP cc_start: 0.8566 (m-30) cc_final: 0.8292 (m-30) REVERT: T 79 GLN cc_start: 0.8913 (tt0) cc_final: 0.8314 (tm-30) REVERT: T 82 GLU cc_start: 0.8448 (pp20) cc_final: 0.8243 (pp20) REVERT: U 1 MET cc_start: 0.8407 (OUTLIER) cc_final: 0.8076 (tmt) REVERT: U 25 ARG cc_start: 0.9062 (OUTLIER) cc_final: 0.8447 (mtp85) REVERT: U 53 ASP cc_start: 0.8660 (t0) cc_final: 0.7974 (t0) REVERT: U 63 GLN cc_start: 0.8638 (mp10) cc_final: 0.8277 (mp10) REVERT: V 32 ILE cc_start: 0.9585 (mp) cc_final: 0.9239 (tp) REVERT: V 39 ARG cc_start: 0.8793 (mmm160) cc_final: 0.8364 (mmm160) REVERT: V 59 GLU cc_start: 0.7012 (mp0) cc_final: 0.6656 (mp0) REVERT: V 68 LYS cc_start: 0.9300 (tttt) cc_final: 0.9029 (ttmm) REVERT: V 76 ARG cc_start: 0.8552 (ptt90) cc_final: 0.8309 (ppp80) REVERT: W 24 ASP cc_start: 0.8335 (t0) cc_final: 0.7781 (t0) REVERT: W 29 LYS cc_start: 0.9450 (tppp) cc_final: 0.9212 (tppt) REVERT: W 50 TYR cc_start: 0.8902 (m-80) cc_final: 0.8523 (m-80) REVERT: W 71 ASP cc_start: 0.7854 (p0) cc_final: 0.7516 (p0) REVERT: X 16 LYS cc_start: 0.8364 (mtpp) cc_final: 0.8125 (mmpt) REVERT: X 19 GLU cc_start: 0.7969 (pp20) cc_final: 0.7669 (pp20) REVERT: X 64 GLU cc_start: 0.8596 (tp30) cc_final: 0.8014 (tp30) REVERT: X 72 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8049 (mt-10) REVERT: Y 14 GLU cc_start: 0.8549 (tp30) cc_final: 0.8222 (tp30) REVERT: Y 39 GLU cc_start: 0.8369 (pp20) cc_final: 0.8161 (OUTLIER) REVERT: Y 70 LYS cc_start: 0.8904 (tttt) cc_final: 0.8640 (tttp) REVERT: Z 6 ARG cc_start: 0.6565 (ttp80) cc_final: 0.6252 (ttp80) REVERT: Z 15 LEU cc_start: 0.7665 (pp) cc_final: 0.7385 (mm) REVERT: Z 36 PHE cc_start: 0.7399 (m-80) cc_final: 0.7097 (m-80) REVERT: Z 39 LYS cc_start: 0.8157 (pptt) cc_final: 0.7933 (pptt) REVERT: Z 54 ARG cc_start: 0.8625 (mtp180) cc_final: 0.8275 (ttp-110) REVERT: Z 61 ARG cc_start: 0.7634 (ppt170) cc_final: 0.7073 (pmm150) outliers start: 248 outliers final: 180 residues processed: 1790 average time/residue: 1.9619 time to fit residues: 5231.2870 Evaluate side-chains 1873 residues out of total 4961 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1669 time to evaluate : 6.259 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 250 GLN Chi-restraints excluded: chain c residue 110 THR Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 110 ILE Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain f residue 169 ARG Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 129 GLU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain h residue 12 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 126 LEU Chi-restraints excluded: chain i residue 89 SER Chi-restraints excluded: chain i residue 125 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain l residue 80 SER Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 88 ASN Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 59 SER Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 52 SER Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 40 MET Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 9 HIS Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 30 SER Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 65 GLN Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 34 LYS Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 20 LYS Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 64 LYS Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 74 LYS Chi-restraints excluded: chain x residue 16 ASN Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 19 LEU Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain A residue 9 TYR Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 17 SER Chi-restraints excluded: chain A residue 38 SER Chi-restraints excluded: chain A residue 44 PHE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 60 CYS Chi-restraints excluded: chain F residue 18 LYS Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 138 GLN Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 137 SER Chi-restraints excluded: chain I residue 180 THR Chi-restraints excluded: chain I residue 188 SER Chi-restraints excluded: chain I residue 191 SER Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 10 LEU Chi-restraints excluded: chain J residue 21 SER Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 42 GLU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 113 ARG Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 65 THR Chi-restraints excluded: chain N residue 72 SER Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 109 GLN Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 91 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 43 LYS Chi-restraints excluded: chain Q residue 52 CYS Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 73 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 25 ARG Chi-restraints excluded: chain U residue 50 THR Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 17 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 513 optimal weight: 0.9990 chunk 664 optimal weight: 3.9990 chunk 891 optimal weight: 6.9990 chunk 256 optimal weight: 10.0000 chunk 771 optimal weight: 7.9990 chunk 123 optimal weight: 10.0000 chunk 232 optimal weight: 8.9990 chunk 838 optimal weight: 6.9990 chunk 350 optimal weight: 7.9990 chunk 860 optimal weight: 4.9990 chunk 106 optimal weight: 10.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 22 ASN ** f 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN j 67 ASN j 86 GLN j 136 GLN l 104 GLN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN t 48 GLN ** v 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN y 45 GLN ** A 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN H 31 ASN ** H 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN J 11 GLN J 60 GLN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 75 GLN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN U 26 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.077384 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.2745 r_free = 0.2745 target = 0.050343 restraints weight = 424282.467| |-----------------------------------------------------------------------------| r_work (start): 0.2695 rms_B_bonded: 1.58 r_work: 0.2568 rms_B_bonded: 2.73 restraints_weight: 0.5000 r_work: 0.2471 rms_B_bonded: 4.06 restraints_weight: 0.2500 r_work (final): 0.2471 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9130 moved from start: 0.2823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 161909 Z= 0.290 Angle : 0.633 14.435 242063 Z= 0.324 Chirality : 0.036 0.694 30929 Planarity : 0.005 0.090 13090 Dihedral : 23.273 178.720 80662 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 13.41 Ramachandran Plot: Outliers : 0.25 % Allowed : 8.82 % Favored : 90.93 % Rotamer: Outliers : 4.80 % Allowed : 35.42 % Favored : 59.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.12 % 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: -1.57 (0.11), residues: 5976 helix: -0.04 (0.12), residues: 1897 sheet: -0.89 (0.16), residues: 1047 loop : -1.76 (0.11), residues: 3032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP L 102 HIS 0.017 0.001 HIS d 165 PHE 0.038 0.002 PHE i 41 TYR 0.035 0.002 TYR T 77 ARG 0.015 0.001 ARG s 95 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 71850.87 seconds wall clock time: 1237 minutes 7.81 seconds (74227.81 seconds total)