Starting phenix.real_space_refine on Thu Mar 21 20:21:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsw_22461/03_2024/7jsw_22461.pdb" } resolution = 3.8 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= 0.096 sd= 0.614 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 4651 5.49 5 S 142 5.16 5 C 72669 2.51 5 N 27016 2.21 5 O 40330 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 22": "OE1" <-> "OE2" Residue "b GLU 81": "OE1" <-> "OE2" Residue "b TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 179": "OE1" <-> "OE2" Residue "b ASP 263": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c GLU 17": "OE1" <-> "OE2" Residue "c GLU 30": "OE1" <-> "OE2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c GLU 81": "OE1" <-> "OE2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 88": "OE1" <-> "OE2" Residue "c ASP 108": "OD1" <-> "OD2" Residue "c ASP 131": "OD1" <-> "OD2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d GLU 51": "OE1" <-> "OE2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 122": "OE1" <-> "OE2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d ASP 140": "OD1" <-> "OD2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 191": "OD1" <-> "OD2" Residue "e ASP 5": "OD1" <-> "OD2" Residue "e TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 10": "OE1" <-> "OE2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ASP 112": "OD1" <-> "OD2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 146": "OD1" <-> "OD2" Residue "e PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f ASP 136": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "f GLU 172": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 49": "OD1" <-> "OD2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l GLU 76": "OE1" <-> "OE2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "l GLU 144": "OE1" <-> "OE2" 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 GLU 75": "OE1" <-> "OE2" Residue "m GLU 90": "OE1" <-> "OE2" Residue "m ASP 106": "OD1" <-> "OD2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 32": "OE1" <-> "OE2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ARG 81": "NH1" <-> "NH2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "o GLU 112": "OE1" <-> "OE2" Residue "p GLU 8": "OE1" <-> "OE2" Residue "p ASP 15": "OD1" <-> "OD2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 70": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 34": "OE1" <-> "OE2" Residue "r GLU 62": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 95": "OD1" <-> "OD2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s ASP 34": "OD1" <-> "OD2" Residue "s GLU 59": "OE1" <-> "OE2" Residue "s GLU 78": "OE1" <-> "OE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ASP 109": "OD1" <-> "OD2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t ASP 37": "OD1" <-> "OD2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "u GLU 100": "OE1" <-> "OE2" Residue "v ASP 45": "OD1" <-> "OD2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 75": "OE1" <-> "OE2" Residue "y GLU 12": "OE1" <-> "OE2" Residue "y GLU 24": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 38": "OE1" <-> "OE2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 51": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G ASP 87": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G GLU 222": "OE1" <-> "OE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 151": "OE1" <-> "OE2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I GLU 34": "OE1" <-> "OE2" Residue "I GLU 68": "OE1" <-> "OE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 140": "OD1" <-> "OD2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "I GLU 178": "OE1" <-> "OE2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J ASP 141": "OD1" <-> "OD2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 75": "OE1" <-> "OE2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 39": "OE1" <-> "OE2" Residue "L PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 66": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L ASP 112": "OD1" <-> "OD2" Residue "M GLU 42": "OE1" <-> "OE2" Residue "M PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 89": "OD1" <-> "OD2" Residue "N TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O GLU 78": "OE1" <-> "OE2" Residue "O ASP 97": "OD1" <-> "OD2" Residue "P ASP 35": "OD1" <-> "OD2" Residue "P PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 67": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 61": "OE1" <-> "OE2" Residue "Q GLU 75": "OE1" <-> "OE2" Residue "Q ASP 88": "OD1" <-> "OD2" Residue "Q ASP 102": "OD1" <-> "OD2" Residue "R GLU 49": "OE1" <-> "OE2" Residue "R ASP 57": "OD1" <-> "OD2" Residue "S GLU 25": "OE1" <-> "OE2" Residue "S GLU 91": "OE1" <-> "OE2" Residue "T ASP 20": "OD1" <-> "OD2" Residue "T GLU 25": "OE1" <-> "OE2" Residue "T GLU 44": "OE1" <-> "OE2" Residue "T ASP 48": "OD1" <-> "OD2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "T GLU 82": "OE1" <-> "OE2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 34": "OE1" <-> "OE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 59": "OE1" <-> "OE2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 71": "OD1" <-> "OD2" Residue "X GLU 23": "OE1" <-> "OE2" Residue "X PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "8 ASP 12": "OD1" <-> "OD2" Residue "8 ASP 42": "OD1" <-> "OD2" Residue "8 ARG 78": "NH1" <-> "NH2" Residue "8 ARG 117": "NH1" <-> "NH2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 144808 Number of models: 1 Model: "" Number of chains: 54 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: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 91, 'rna2p_pyr': 50, 'rna3p_pur': 783, 'rna3p_pyr': 615} Link IDs: {'rna2p': 141, 'rna3p': 1397} 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': 215, 'rna2p_pyr': 95, 'rna3p_pur': 1459, 'rna3p_pyr': 1134} Link IDs: {'rna2p': 310, 'rna3p': 2592} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 353 Classifications: {'RNA': 16} Modifications used: {'rna2p_pur': 3, 'rna3p_pur': 11, 'rna3p_pyr': 2} Link IDs: {'rna2p': 2, 'rna3p': 13} Chain: "8" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 949 Classifications: {'peptide': 120} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 115} Chain breaks: 1 Time building chain proxies: 56.08, per 1000 atoms: 0.39 Number of scatterers: 144808 At special positions: 0 Unit cell: (258.39, 259.26, 239.25, 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 142 16.00 P 4651 15.00 O 40330 8.00 N 27016 7.00 C 72669 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 65.18 Conformation dependent library (CDL) restraints added in 6.8 seconds 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10552 Finding SS restraints... Secondary structure from input PDB file: 177 helices and 72 sheets defined 33.9% alpha, 16.2% beta 1356 base pairs and 2501 stacking pairs defined. Time for finding SS restraints: 53.93 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 132 through 134 No H-bonds generated for 'chain 'b' and resid 132 through 134' Processing helix chain 'b' and resid 196 through 202 removed outlier: 3.611A pdb=" N HIS b 199 " --> pdb=" O ASN b 196 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 212 removed outlier: 3.766A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 224 Processing helix chain 'b' and resid 261 through 264 removed outlier: 3.621A pdb=" N LYS b 264 " --> pdb=" O ARG b 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 261 through 264' Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.540A pdb=" N LYS c 70 " --> pdb=" O GLY c 66 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 97 through 103 removed outlier: 3.590A pdb=" N LEU c 100 " --> pdb=" O SER c 97 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 126 Processing helix chain 'd' and resid 24 through 40 removed outlier: 3.538A pdb=" N GLN d 30 " --> pdb=" O ALA d 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL d 31 " --> pdb=" O LEU d 27 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL d 33 " --> pdb=" O HIS d 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA d 34 " --> pdb=" O GLN d 30 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA d 36 " --> pdb=" O VAL d 32 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 115 removed outlier: 3.634A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 141 removed outlier: 3.609A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 161 removed outlier: 3.711A pdb=" N ALA d 161 " --> pdb=" O LEU d 157 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.818A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE d 181 " --> pdb=" O PRO d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 200 Processing helix chain 'e' and resid 2 through 16 removed outlier: 3.537A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) Processing helix chain 'e' and resid 23 through 27 Processing helix chain 'e' and resid 40 through 44 removed outlier: 4.129A pdb=" N ILE e 43 " --> pdb=" O GLY e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 60 removed outlier: 3.526A pdb=" N ALA e 58 " --> pdb=" O ALA e 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 106 removed outlier: 3.540A pdb=" N ILE e 103 " --> pdb=" O PHE e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 137 removed outlier: 4.170A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 171 removed outlier: 3.771A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.741A pdb=" N GLN f 63 " --> pdb=" O ASP f 59 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 150 Processing helix chain 'g' and resid 22 through 28 Processing helix chain 'g' and resid 40 through 49 removed outlier: 3.779A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 54 through 71 removed outlier: 4.235A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 104 removed outlier: 4.071A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA g 100 " --> pdb=" O THR g 96 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP g 101 " --> pdb=" O ARG g 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 7 through 11 removed outlier: 3.663A pdb=" N VAL j 11 " --> pdb=" O PRO j 8 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.517A pdb=" N LEU j 28 " --> pdb=" O THR j 24 " (cutoff:3.500A) Processing helix chain 'j' and resid 58 through 62 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 96 through 107 removed outlier: 3.592A pdb=" N VAL j 100 " --> pdb=" O ARG j 96 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) Processing helix chain 'j' and resid 112 through 120 removed outlier: 3.662A pdb=" N ARG j 120 " --> pdb=" O ARG j 116 " (cutoff:3.500A) Processing helix chain 'j' and resid 132 through 136 removed outlier: 3.645A pdb=" N GLN j 135 " --> pdb=" O HIS j 132 " (cutoff:3.500A) Processing helix chain 'k' and resid 104 through 108 removed outlier: 3.788A pdb=" N LEU k 107 " --> pdb=" O THR k 104 " (cutoff:3.500A) Processing helix chain 'k' and resid 112 through 118 Processing helix chain 'l' and resid 2 through 6 removed outlier: 3.525A pdb=" N THR l 5 " --> pdb=" O ARG l 2 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU l 6 " --> pdb=" O LEU l 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 2 through 6' Processing helix chain 'l' and resid 56 through 61 removed outlier: 3.518A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Processing helix chain 'l' and resid 69 through 72 removed outlier: 3.779A pdb=" N ALA l 72 " --> pdb=" O ARG l 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 69 through 72' Processing helix chain 'l' and resid 79 through 83 removed outlier: 3.717A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 79 through 83' Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.556A pdb=" N ARG l 132 " --> pdb=" O THR l 128 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 58 Processing helix chain 'm' and resid 109 through 123 removed outlier: 3.545A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.560A pdb=" N PHE n 21 " --> pdb=" O ARG n 17 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG n 22 " --> pdb=" O GLN n 18 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 54 removed outlier: 3.530A pdb=" N GLU n 43 " --> pdb=" O PRO n 39 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (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 72 through 79 Processing helix chain 'n' and resid 82 through 88 Processing helix chain 'o' and resid 3 through 22 removed outlier: 3.659A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY o 22 " --> pdb=" O LEU o 18 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 60 Processing helix chain 'o' and resid 67 through 84 removed outlier: 3.531A pdb=" N ALA o 71 " --> pdb=" O ASN o 67 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 113 Processing helix chain 'p' and resid 2 through 10 removed outlier: 3.683A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) Processing helix chain 'p' and resid 52 through 55 Processing helix chain 'p' and resid 96 through 101 removed outlier: 3.594A pdb=" N GLU p 101 " --> pdb=" O TYR p 98 " (cutoff:3.500A) Processing helix chain 'q' and resid 6 through 18 removed outlier: 3.854A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 3.694A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 30 through 71 removed outlier: 4.832A pdb=" N GLN q 36 " --> pdb=" O ARG q 32 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN q 51 " --> pdb=" O ARG q 47 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N PHE q 56 " --> pdb=" O ARG q 52 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 84 Processing helix chain 'q' and resid 90 through 100 removed outlier: 3.934A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 117 removed outlier: 3.502A pdb=" N LEU q 108 " --> pdb=" O ALA q 104 " (cutoff:3.500A) Processing helix chain 's' and resid 14 through 22 removed outlier: 3.537A pdb=" N LEU s 19 " --> pdb=" O GLN s 15 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 37 removed outlier: 3.650A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 62 removed outlier: 3.614A pdb=" N LYS s 49 " --> pdb=" O VAL s 45 " (cutoff:3.500A) Processing helix chain 's' and resid 89 through 91 No H-bonds generated for 'chain 's' and resid 89 through 91' Processing helix chain 't' and resid 2 through 10 removed outlier: 3.936A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 28 removed outlier: 3.557A pdb=" N THR t 22 " --> pdb=" O GLU t 18 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.576A pdb=" N ALA t 45 " --> pdb=" O ALA t 41 " (cutoff:3.500A) Processing helix chain 'v' and resid 13 through 22 Processing helix chain 'v' and resid 44 through 51 removed outlier: 3.515A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) Processing helix chain 'v' and resid 52 through 58 removed outlier: 6.172A pdb=" N GLU v 55 " --> pdb=" O ALA v 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 52 through 61 Processing helix chain 'x' and resid 62 through 72 Processing helix chain 'y' and resid 9 through 23 removed outlier: 3.625A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) Processing helix chain 'y' and resid 23 through 34 removed outlier: 3.667A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 59 removed outlier: 3.714A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 25 Processing helix chain 'z' and resid 40 through 48 removed outlier: 3.639A pdb=" N ARG z 44 " --> pdb=" O THR z 40 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY z 45 " --> pdb=" O PRO z 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 16 Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 24 removed outlier: 4.722A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 24 through 38 removed outlier: 3.579A pdb=" N GLN D 29 " --> pdb=" O LYS D 25 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG D 35 " --> pdb=" O LEU D 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 11 removed outlier: 3.615A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) Processing helix chain 'E' and resid 50 through 61 removed outlier: 4.454A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE E 58 " --> pdb=" O LEU E 54 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA E 59 " --> pdb=" O GLY E 55 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 34 Processing helix chain 'G' and resid 18 through 22 Processing helix chain 'G' and resid 33 through 37 removed outlier: 3.662A pdb=" N LYS G 36 " --> pdb=" O ALA G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 63 removed outlier: 3.816A pdb=" N GLU G 55 " --> pdb=" O GLU G 51 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU G 56 " --> pdb=" O ALA G 52 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN G 57 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS G 58 " --> pdb=" O ALA G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 86 removed outlier: 3.615A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 122 removed outlier: 5.043A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 129 through 147 Processing helix chain 'G' and resid 148 through 152 removed outlier: 3.620A pdb=" N LYS G 151 " --> pdb=" O GLY G 148 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASP G 152 " --> pdb=" O GLY G 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 148 through 152' Processing helix chain 'G' and resid 168 through 176 removed outlier: 4.175A pdb=" N ILE G 172 " --> pdb=" O GLU G 168 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 223 removed outlier: 3.858A pdb=" N VAL G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL G 220 " --> pdb=" O VAL G 216 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 10 Processing helix chain 'H' and resid 27 through 47 removed outlier: 3.921A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.643A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE H 76 " --> pdb=" O PRO H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 Processing helix chain 'H' and resid 107 through 110 Processing helix chain 'H' and resid 111 through 124 removed outlier: 3.597A pdb=" N ILE H 119 " --> pdb=" O VAL H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 142 removed outlier: 3.697A pdb=" N LYS H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 159 Processing helix chain 'I' and resid 7 through 15 removed outlier: 3.643A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.570A pdb=" N VAL I 52 " --> pdb=" O SER I 48 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LYS I 57 " --> pdb=" O GLN I 53 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG I 61 " --> pdb=" O LYS I 57 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE I 63 " --> pdb=" O LYS I 59 " (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 Processing helix chain 'I' and resid 109 through 118 removed outlier: 3.598A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) Processing helix chain 'I' and resid 146 through 149 Processing helix chain 'I' and resid 152 through 160 removed outlier: 3.556A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) Processing helix chain 'I' and resid 161 through 164 Processing helix chain 'I' and resid 186 through 190 Processing helix chain 'I' and resid 195 through 203 removed outlier: 3.810A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 69 Processing helix chain 'J' and resid 109 through 116 removed outlier: 3.501A pdb=" N LEU J 114 " --> pdb=" O MET J 110 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 145 removed outlier: 3.508A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 153 Processing helix chain 'J' and resid 159 through 165 Processing helix chain 'K' and resid 11 through 31 removed outlier: 3.944A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.590A pdb=" N ARG K 24 " --> pdb=" O GLY K 20 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 80 removed outlier: 3.702A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU K 74 " --> pdb=" O VAL K 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU K 75 " --> pdb=" O ILE K 71 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR K 76 " --> pdb=" O ASP K 72 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.746A pdb=" N PHE L 25 " --> pdb=" O LEU L 21 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL L 26 " --> pdb=" O LEU L 22 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.724A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TYR L 43 " --> pdb=" O GLU L 39 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 61 Processing helix chain 'L' and resid 65 through 69 removed outlier: 3.507A pdb=" N ARG L 69 " --> pdb=" O GLU L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 108 removed outlier: 4.091A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL L 104 " --> pdb=" O MET L 100 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLU L 105 " --> pdb=" O ARG L 101 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG L 108 " --> pdb=" O VAL L 104 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 128 removed outlier: 3.605A pdb=" N ARG L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU L 119 " --> pdb=" O MET L 115 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA L 120 " --> pdb=" O ALA L 116 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA L 127 " --> pdb=" O LEU L 123 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 142 removed outlier: 4.063A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL L 140 " --> pdb=" O LYS L 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.566A pdb=" N ASP M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 42 Processing helix chain 'M' and resid 87 through 91 removed outlier: 3.760A pdb=" N LEU M 91 " --> pdb=" O LYS M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 94 through 98 Processing helix chain 'M' and resid 112 through 119 removed outlier: 3.852A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 52 Processing helix chain 'N' and resid 70 through 84 removed outlier: 3.814A pdb=" N ALA N 75 " --> pdb=" O ILE N 71 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE N 78 " --> pdb=" O GLN N 74 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 99 removed outlier: 4.688A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU N 97 " --> pdb=" O LEU N 93 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS N 99 " --> pdb=" O SER N 95 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 32 removed outlier: 4.092A pdb=" N ALA O 23 " --> pdb=" O ASP O 19 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 52 through 57 Processing helix chain 'P' and resid 58 through 71 removed outlier: 3.578A pdb=" N GLU P 67 " --> pdb=" O GLN P 63 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 101 removed outlier: 3.719A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 9 Processing helix chain 'R' and resid 2 through 6 Processing helix chain 'R' and resid 13 through 20 Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.833A pdb=" N ALA R 34 " --> pdb=" O LYS R 30 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ALA R 35 " --> pdb=" O ALA R 31 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 47 Processing helix chain 'R' and resid 48 through 60 removed outlier: 4.963A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 81 removed outlier: 3.545A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG R 78 " --> pdb=" O MET R 74 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 92 Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 17 removed outlier: 3.598A pdb=" N LEU S 15 " --> pdb=" O LYS S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 47 Processing helix chain 'S' and resid 55 through 59 Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 23 through 40 removed outlier: 3.712A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) Processing helix chain 'T' and resid 41 through 44 Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.572A pdb=" N ASP T 67 " --> pdb=" O ARG T 63 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 85 removed outlier: 3.910A pdb=" N ARG T 83 " --> pdb=" O GLN T 79 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY T 85 " --> pdb=" O ILE T 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 62 removed outlier: 3.666A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 78 Processing helix chain 'W' and resid 24 through 30 removed outlier: 4.086A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 64 removed outlier: 3.579A pdb=" N GLN W 51 " --> pdb=" O ARG W 47 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 15 through 23 Processing helix chain 'X' and resid 40 through 44 Processing helix chain 'X' and resid 69 through 74 removed outlier: 3.541A pdb=" N ALA X 74 " --> pdb=" O GLY X 71 " (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 40 removed outlier: 4.217A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET Y 26 " --> pdb=" O SER Y 22 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 52 Processing helix chain 'Y' and resid 53 through 64 removed outlier: 3.562A pdb=" N ASP Y 58 " --> pdb=" O GLN Y 54 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 85 removed outlier: 3.502A pdb=" N LYS Y 75 " --> pdb=" O ALA Y 71 " (cutoff:3.500A) Processing helix chain 'Z' and resid 18 through 22 Processing helix chain 'Z' and resid 27 through 32 Processing helix chain 'Z' and resid 38 through 59 removed outlier: 3.665A pdb=" N LYS Z 58 " --> pdb=" O ARG Z 54 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU Z 59 " --> pdb=" O HIS Z 55 " (cutoff:3.500A) Processing helix chain '8' and resid 49 through 54 Processing helix chain '8' and resid 55 through 57 No H-bonds generated for 'chain '8' and resid 55 through 57' Processing helix chain '8' and resid 81 through 98 Processing helix chain '8' and resid 111 through 128 removed outlier: 3.902A pdb=" N GLN 8 124 " --> pdb=" O ALA 8 120 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER 8 127 " --> pdb=" O ALA 8 123 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'b' and resid 2 through 3 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: 3.508A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N LEU b 94 " --> pdb=" O VAL b 77 " (cutoff:3.500A) removed outlier: 4.732A 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 Processing sheet with id=AA5, first strand: chain 'b' and resid 170 through 172 removed outlier: 6.690A pdb=" N MET b 180 " --> pdb=" O VAL b 267 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'c' and resid 4 through 15 removed outlier: 5.610A pdb=" N LYS c 8 " --> pdb=" O GLU c 28 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N GLU c 28 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU c 186 " --> pdb=" O VAL c 180 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL c 180 " --> pdb=" O LEU c 186 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N LEU c 188 " --> pdb=" O VAL c 178 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ASP c 176 " --> pdb=" O LYS c 190 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N VAL c 107 " --> pdb=" O SER c 174 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 7.536A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'c' and resid 77 through 83 removed outlier: 5.523A pdb=" N GLY c 78 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N THR c 52 " --> pdb=" O GLY c 78 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N THR c 51 " --> pdb=" O VAL c 34 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N VAL c 34 " --> pdb=" O THR c 51 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'c' and resid 115 through 119 removed outlier: 3.736A pdb=" N GLY c 117 " --> pdb=" O MET c 165 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'd' and resid 2 through 3 Processing sheet with id=AB1, first strand: chain 'd' and resid 118 through 120 removed outlier: 6.442A pdb=" N ILE d 119 " --> pdb=" O MET d 188 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'd' and resid 146 through 150 removed outlier: 7.037A pdb=" N VAL d 146 " --> pdb=" O ASP d 168 " (cutoff:3.500A) removed outlier: 8.335A pdb=" N ARG d 170 " --> pdb=" O VAL d 146 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ILE d 148 " --> pdb=" O ARG d 170 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'e' and resid 87 through 90 removed outlier: 4.121A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASN e 36 " --> pdb=" O ASP e 152 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP e 152 " --> pdb=" O ASN e 36 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'f' and resid 18 through 19 Processing sheet with id=AB5, first strand: chain 'f' and resid 40 through 44 Processing sheet with id=AB6, first strand: chain 'f' and resid 120 through 123 removed outlier: 3.812A pdb=" N ILE f 130 " --> pdb=" O LEU f 86 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU f 86 " --> pdb=" O ILE f 130 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU f 132 " --> pdb=" O LYS f 84 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS f 84 " --> pdb=" O LEU f 132 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'f' and resid 94 through 98 removed outlier: 3.532A pdb=" N SER f 105 " --> pdb=" O ARG f 94 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA f 96 " --> pdb=" O ASN f 103 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'g' and resid 18 through 20 Processing sheet with id=AB9, first strand: chain 'g' and resid 77 through 80 removed outlier: 5.968A pdb=" N VAL g 78 " --> pdb=" O ASN g 145 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'j' and resid 123 through 124 removed outlier: 6.294A pdb=" N TYR j 16 " --> pdb=" O ILE j 55 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N LEU j 57 " --> pdb=" O TYR j 16 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL j 18 " --> pdb=" O LEU j 57 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N TRP j 15 " --> pdb=" O GLN j 138 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'k' and resid 7 through 10 removed outlier: 3.519A pdb=" N VAL k 10 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N GLU k 45 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N VAL k 19 " --> pdb=" O ILE k 43 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ILE k 43 " --> pdb=" O VAL k 19 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N CYS k 21 " --> pdb=" O ILE k 41 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ILE k 41 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LYS k 23 " --> pdb=" O ILE k 39 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILE k 39 " --> pdb=" O LYS k 23 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N ALA k 83 " --> pdb=" O VAL k 63 " (cutoff:3.500A) removed outlier: 8.491A pdb=" N CYS k 84 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N ASN k 9 " --> pdb=" O CYS k 84 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N LEU k 86 " --> pdb=" O ASN k 9 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'l' and resid 74 through 78 removed outlier: 6.266A pdb=" N ALA l 108 " --> pdb=" O ARG l 126 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'm' and resid 62 through 65 removed outlier: 6.083A pdb=" N VAL m 101 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ALA m 35 " --> pdb=" O VAL m 101 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'm' and resid 39 through 42 removed outlier: 3.627A pdb=" N ASN m 88 " --> pdb=" O GLU m 75 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ILE m 73 " --> pdb=" O GLU m 90 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'n' and resid 33 through 37 removed outlier: 6.611A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'o' and resid 47 through 52 removed outlier: 7.080A pdb=" N VAL o 39 " --> pdb=" O LEU o 48 " (cutoff:3.500A) removed outlier: 4.912A 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: 4.754A pdb=" N SER o 52 " --> pdb=" O ILE o 35 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N ILE o 35 " --> pdb=" O SER o 52 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR o 36 " --> pdb=" O HIS o 29 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN o 38 " --> pdb=" O VAL o 27 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'p' and resid 68 through 74 removed outlier: 4.182A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG p 61 " --> pdb=" O VAL p 46 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N VAL p 46 " --> pdb=" O ARG p 61 " (cutoff:3.500A) removed outlier: 7.886A pdb=" N ILE p 63 " --> pdb=" O GLY p 44 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N GLY p 44 " --> pdb=" O ILE p 63 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N TRP p 30 " --> pdb=" O VAL p 80 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL p 80 " --> pdb=" O TRP p 30 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'r' and resid 11 through 14 removed outlier: 7.522A pdb=" N GLN r 6 " --> pdb=" O VAL r 38 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N VAL r 38 " --> pdb=" O GLN r 6 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'r' and resid 19 through 22 removed outlier: 3.518A pdb=" N VAL r 96 " --> pdb=" O VAL r 20 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'r' and resid 68 through 78 removed outlier: 6.426A pdb=" N GLU r 70 " --> pdb=" O GLN r 91 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N GLN r 91 " --> pdb=" O GLU r 70 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 's' and resid 4 through 10 removed outlier: 5.232A pdb=" N ILE s 4 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N VAL s 107 " --> pdb=" O ILE s 4 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N LYS s 6 " --> pdb=" O VAL s 105 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N VAL s 105 " --> pdb=" O LYS s 6 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ARG s 8 " --> pdb=" O ILE s 103 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N ILE s 103 " --> pdb=" O ARG s 8 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ASP s 94 " --> pdb=" O ARG s 84 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ARG s 84 " --> pdb=" O ASP s 94 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N ILE s 96 " --> pdb=" O MET s 82 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N MET s 82 " --> pdb=" O ILE s 96 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N LYS s 98 " --> pdb=" O PRO s 80 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N THR s 100 " --> pdb=" O GLU s 78 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N GLU s 78 " --> pdb=" O THR s 100 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N HIS s 102 " --> pdb=" O VAL s 76 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL s 76 " --> pdb=" O HIS s 102 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N THR s 104 " --> pdb=" O ILE s 74 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ILE s 74 " --> pdb=" O THR s 104 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 't' and resid 11 through 14 removed outlier: 3.617A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TRP t 80 " --> pdb=" O VAL t 63 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 't' and resid 67 through 70 removed outlier: 3.880A pdb=" N HIS t 70 " --> pdb=" O ARG t 73 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'u' and resid 64 through 65 Processing sheet with id=AD7, first strand: chain 'u' and resid 40 through 44 Processing sheet with id=AD8, first strand: chain 'u' and resid 82 through 86 Processing sheet with id=AD9, first strand: chain 'v' and resid 3 through 8 removed outlier: 9.067A pdb=" N ASN v 5 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N ASP v 43 " --> pdb=" O ASN v 5 " (cutoff:3.500A) removed outlier: 8.418A pdb=" N LYS v 25 " --> pdb=" O GLN v 87 " (cutoff:3.500A) removed outlier: 10.002A pdb=" N ILE v 89 " --> pdb=" O LYS v 25 " (cutoff:3.500A) removed outlier: 8.569A pdb=" N PHE v 91 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N ILE v 29 " --> pdb=" O PHE v 91 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N VAL v 92 " --> pdb=" O ALA v 74 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ALA v 74 " --> pdb=" O VAL v 92 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'w' and resid 18 through 19 removed outlier: 6.903A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE w 56 " --> pdb=" O GLY w 48 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'w' and resid 26 through 27 removed outlier: 3.528A pdb=" N VAL w 27 " --> pdb=" O GLY w 61 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY w 61 " --> pdb=" O VAL w 27 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILE w 76 " --> pdb=" O HIS w 42 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'x' and resid 13 through 15 Processing sheet with id=AE4, first strand: chain 'x' and resid 32 through 38 Processing sheet with id=AE5, first strand: chain 'z' and resid 34 through 38 Processing sheet with id=AE6, first strand: chain 'B' and resid 28 through 29 Processing sheet with id=AE7, first strand: chain 'C' and resid 19 through 24 removed outlier: 3.579A pdb=" N GLN C 44 " --> pdb=" O ASP C 39 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 14 through 15 removed outlier: 3.569A pdb=" N LYS E 14 " --> pdb=" O LYS E 22 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 14 through 19 removed outlier: 3.604A pdb=" N ARG F 19 " --> pdb=" O VAL F 22 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'G' and resid 68 through 69 removed outlier: 7.045A pdb=" N VAL G 69 " --> pdb=" O ILE G 163 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N LEU G 160 " --> pdb=" O PHE G 183 " (cutoff:3.500A) removed outlier: 8.167A pdb=" N ILE G 185 " --> pdb=" O LEU G 160 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL G 162 " --> pdb=" O ILE G 185 " (cutoff:3.500A) removed outlier: 8.170A pdb=" N ILE G 199 " --> pdb=" O VAL G 182 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N ALA G 184 " --> pdb=" O ILE G 199 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF1 Processing sheet with id=AF2, first strand: chain 'H' and resid 19 through 20 removed outlier: 7.018A pdb=" N HIS H 68 " --> pdb=" O SER H 52 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 19 through 20 removed outlier: 7.040A pdb=" N ILE H 63 " --> pdb=" O GLN H 99 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N ASN H 101 " --> pdb=" O ILE H 63 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N VAL H 65 " --> pdb=" O ASN H 101 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N ALA H 103 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N ILE H 67 " --> pdb=" O ALA H 103 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'H' and resid 163 through 164 Processing sheet with id=AF5, first strand: chain 'H' and resid 163 through 164 removed outlier: 3.813A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL H 194 " --> pdb=" O THR H 190 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N THR H 190 " --> pdb=" O VAL H 194 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLY H 196 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N ALA H 188 " --> pdb=" O GLY H 196 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N LYS H 198 " --> pdb=" O SER H 186 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N SER H 186 " --> pdb=" O LYS H 198 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N TRP H 200 " --> pdb=" O ASN H 184 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ASN H 184 " --> pdb=" O TRP H 200 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE H 202 " --> pdb=" O ASP H 182 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N ASP H 182 " --> pdb=" O PHE H 202 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'I' and resid 127 through 129 removed outlier: 4.303A pdb=" N ILE I 122 " --> pdb=" O VAL I 129 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N THR I 180 " --> pdb=" O GLU I 171 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'J' and resid 14 through 20 removed outlier: 7.221A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL J 17 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N THR J 33 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ARG J 19 " --> pdb=" O SER J 31 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N SER J 31 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 14 through 20 removed outlier: 7.221A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL J 17 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N THR J 33 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ARG J 19 " --> pdb=" O SER J 31 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N SER J 31 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'J' and resid 84 through 85 removed outlier: 3.649A pdb=" N VAL J 84 " --> pdb=" O MET J 95 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 2 through 3 Processing sheet with id=AG2, first strand: chain 'K' and resid 43 through 45 removed outlier: 3.604A pdb=" N PHE K 8 " --> pdb=" O VAL K 60 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N VAL K 7 " --> pdb=" O SER K 87 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N SER K 87 " --> pdb=" O VAL K 7 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 72 through 77 Processing sheet with id=AG4, first strand: chain 'M' and resid 23 through 27 removed outlier: 3.680A pdb=" N LYS M 49 " --> pdb=" O GLU M 59 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'M' and resid 73 through 76 removed outlier: 7.007A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR M 127 " --> pdb=" O ILE M 100 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ILE M 100 " --> pdb=" O TYR M 127 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'N' and resid 15 through 22 removed outlier: 3.506A pdb=" N ALA N 15 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE N 19 " --> pdb=" O TYR N 63 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL N 28 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N VAL N 66 " --> pdb=" O VAL N 28 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE N 29 " --> pdb=" O ARG N 32 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'O' and resid 72 through 73 Processing sheet with id=AG8, first strand: chain 'O' and resid 51 through 52 Processing sheet with id=AG9, first strand: chain 'O' and resid 65 through 67 removed outlier: 3.627A pdb=" N LYS S 96 " --> pdb=" O GLU O 66 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'P' and resid 40 through 44 removed outlier: 3.670A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 7.696A pdb=" N LEU P 81 " --> pdb=" O THR P 107 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE P 109 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL P 83 " --> pdb=" O ILE P 109 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ASP P 111 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N VAL P 85 " --> pdb=" O ASP P 111 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'Q' and resid 28 through 31 Processing sheet with id=AH3, first strand: chain 'Q' and resid 36 through 38 Processing sheet with id=AH4, first strand: chain 'U' and resid 34 through 35 removed outlier: 3.892A pdb=" N GLU U 34 " --> pdb=" O VAL U 21 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N VAL U 2 " --> pdb=" O THR U 66 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'U' and resid 37 through 39 Processing sheet with id=AH6, first strand: chain 'V' and resid 10 through 13 removed outlier: 6.802A pdb=" N VAL V 21 " --> pdb=" O VAL V 12 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N TRP V 72 " --> pdb=" O HIS V 44 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'V' and resid 27 through 29 removed outlier: 3.660A pdb=" N VAL V 28 " --> pdb=" O ILE V 37 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE V 37 " --> pdb=" O VAL V 28 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH7 Processing sheet with id=AH8, first strand: chain 'X' and resid 31 through 32 Processing sheet with id=AH9, first strand: chain '8' and resid 38 through 39 1535 hydrogen bonds defined for protein. 4230 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3329 hydrogen bonds 5354 hydrogen bond angles 0 basepair planarities 1356 basepair parallelities 2501 stacking parallelities Total time for adding SS restraints: 225.11 Time building geometry restraints manager: 69.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 27059 1.34 - 1.46: 62796 1.46 - 1.58: 57985 1.58 - 1.70: 9301 1.70 - 1.82: 256 Bond restraints: 157397 Sorted by residual: bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.539 1.558 -0.019 5.40e-03 3.43e+04 1.30e+01 bond pdb=" CA ILE E 31 " pdb=" CB ILE E 31 " ideal model delta sigma weight residual 1.540 1.576 -0.036 1.36e-02 5.41e+03 6.87e+00 bond pdb=" P A 4 5 " pdb=" O5' A 4 5 " ideal model delta sigma weight residual 1.593 1.632 -0.039 1.50e-02 4.44e+03 6.81e+00 bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.38e+00 bond pdb=" CA ILE U 4 " pdb=" CB ILE U 4 " ideal model delta sigma weight residual 1.530 1.555 -0.025 1.05e-02 9.07e+03 5.66e+00 ... (remaining 157392 not shown) Histogram of bond angle deviations from ideal: 96.68 - 104.16: 17383 104.16 - 111.63: 85691 111.63 - 119.11: 54435 119.11 - 126.59: 64263 126.59 - 134.07: 13807 Bond angle restraints: 235579 Sorted by residual: angle pdb=" N LYS 8 129 " pdb=" CA LYS 8 129 " pdb=" C LYS 8 129 " ideal model delta sigma weight residual 113.02 100.86 12.16 1.20e+00 6.94e-01 1.03e+02 angle pdb=" N THR 8 99 " pdb=" CA THR 8 99 " pdb=" C THR 8 99 " ideal model delta sigma weight residual 111.14 102.34 8.80 1.08e+00 8.57e-01 6.64e+01 angle pdb=" N VAL B 53 " pdb=" CA VAL B 53 " pdb=" C VAL B 53 " ideal model delta sigma weight residual 110.72 118.55 -7.83 1.01e+00 9.80e-01 6.01e+01 angle pdb=" N LYS J 22 " pdb=" CA LYS J 22 " pdb=" C LYS J 22 " ideal model delta sigma weight residual 114.62 105.88 8.74 1.14e+00 7.69e-01 5.88e+01 angle pdb=" N ALA T 43 " pdb=" CA ALA T 43 " pdb=" C ALA T 43 " ideal model delta sigma weight residual 112.54 103.28 9.26 1.22e+00 6.72e-01 5.76e+01 ... (remaining 235574 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.89: 88913 35.89 - 71.77: 10669 71.77 - 107.66: 1273 107.66 - 143.54: 11 143.54 - 179.43: 11 Dihedral angle restraints: 100877 sinusoidal: 84527 harmonic: 16350 Sorted by residual: dihedral pdb=" O4' U 12552 " pdb=" C1' U 12552 " pdb=" N1 U 12552 " pdb=" C2 U 12552 " ideal model delta sinusoidal sigma weight residual 200.00 44.36 155.64 1 1.50e+01 4.44e-03 8.15e+01 dihedral pdb=" O4' C 31137 " pdb=" C1' C 31137 " pdb=" N1 C 31137 " pdb=" C2 C 31137 " ideal model delta sinusoidal sigma weight residual 200.00 46.75 153.25 1 1.50e+01 4.44e-03 8.08e+01 dihedral pdb=" O4' U 12884 " pdb=" C1' U 12884 " pdb=" N1 U 12884 " pdb=" C2 U 12884 " ideal model delta sinusoidal sigma weight residual 200.00 48.26 151.74 1 1.50e+01 4.44e-03 8.02e+01 ... (remaining 100874 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.114: 26985 0.114 - 0.229: 2981 0.229 - 0.343: 141 0.343 - 0.457: 9 0.457 - 0.571: 1 Chirality restraints: 30117 Sorted by residual: chirality pdb=" P A 4 5 " pdb=" OP1 A 4 5 " pdb=" OP2 A 4 5 " pdb=" O5' A 4 5 " both_signs ideal model delta sigma weight residual True 2.41 -2.98 -0.57 2.00e-01 2.50e+01 8.16e+00 chirality pdb=" CA ILE R 8 " pdb=" N ILE R 8 " pdb=" C ILE R 8 " pdb=" CB ILE R 8 " both_signs ideal model delta sigma weight residual False 2.43 2.86 -0.43 2.00e-01 2.50e+01 4.52e+00 chirality pdb=" CA LEU 8 48 " pdb=" N LEU 8 48 " pdb=" C LEU 8 48 " pdb=" CB LEU 8 48 " both_signs ideal model delta sigma weight residual False 2.51 2.93 -0.42 2.00e-01 2.50e+01 4.35e+00 ... (remaining 30114 not shown) Planarity restraints: 12555 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 11818 " -0.091 2.00e-02 2.50e+03 5.10e-02 5.85e+01 pdb=" N1 U 11818 " 0.004 2.00e-02 2.50e+03 pdb=" C2 U 11818 " 0.019 2.00e-02 2.50e+03 pdb=" O2 U 11818 " 0.030 2.00e-02 2.50e+03 pdb=" N3 U 11818 " 0.023 2.00e-02 2.50e+03 pdb=" C4 U 11818 " 0.020 2.00e-02 2.50e+03 pdb=" O4 U 11818 " -0.094 2.00e-02 2.50e+03 pdb=" C5 U 11818 " 0.048 2.00e-02 2.50e+03 pdb=" C6 U 11818 " 0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.091 2.00e-02 2.50e+03 4.69e-02 4.96e+01 pdb=" N1 U 12629 " -0.008 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.018 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.036 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.009 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.007 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.076 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.042 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.047 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 1 880 " -0.096 2.00e-02 2.50e+03 3.99e-02 4.78e+01 pdb=" N9 G 1 880 " 0.007 2.00e-02 2.50e+03 pdb=" C8 G 1 880 " 0.044 2.00e-02 2.50e+03 pdb=" N7 G 1 880 " 0.039 2.00e-02 2.50e+03 pdb=" C5 G 1 880 " 0.017 2.00e-02 2.50e+03 pdb=" C6 G 1 880 " -0.019 2.00e-02 2.50e+03 pdb=" O6 G 1 880 " -0.061 2.00e-02 2.50e+03 pdb=" N1 G 1 880 " -0.013 2.00e-02 2.50e+03 pdb=" C2 G 1 880 " 0.011 2.00e-02 2.50e+03 pdb=" N2 G 1 880 " 0.018 2.00e-02 2.50e+03 pdb=" N3 G 1 880 " 0.026 2.00e-02 2.50e+03 pdb=" C4 G 1 880 " 0.027 2.00e-02 2.50e+03 ... (remaining 12552 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 13127 2.72 - 3.26: 137741 3.26 - 3.81: 306833 3.81 - 4.35: 376177 4.35 - 4.90: 492872 Nonbonded interactions: 1326750 Sorted by model distance: nonbonded pdb=" OG1 THR c 129 " pdb=" O HIS c 140 " model vdw 2.174 2.440 nonbonded pdb=" O2' U 11130 " pdb=" OP1 G 11131 " model vdw 2.227 2.440 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.239 2.440 nonbonded pdb=" O ARG J 92 " pdb=" O VAL J 93 " model vdw 2.255 3.040 nonbonded pdb=" N GLY G 194 " pdb=" N VAL G 195 " model vdw 2.290 2.560 ... (remaining 1326745 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.080 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: 21.990 Check model and map are aligned: 1.620 Set scattering table: 0.990 Process input model: 499.300 Find NCS groups from input model: 2.790 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:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 535.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.043 157397 Z= 0.343 Angle : 0.938 13.506 235579 Z= 0.622 Chirality : 0.076 0.571 30117 Planarity : 0.007 0.065 12555 Dihedral : 22.901 179.430 90325 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 16.24 Ramachandran Plot: Outliers : 2.08 % Allowed : 13.98 % Favored : 83.95 % Rotamer: Outliers : 0.60 % Allowed : 6.93 % Favored : 92.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.68 (0.09), residues: 5637 helix: -3.14 (0.09), residues: 1571 sheet: -2.84 (0.16), residues: 892 loop : -3.26 (0.09), residues: 3174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.006 TRP G 22 HIS 0.002 0.000 HIS b 242 PHE 0.044 0.005 PHE G 89 TYR 0.065 0.007 TYR E 63 ARG 0.008 0.001 ARG Y 59 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2102 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 2074 time to evaluate : 6.180 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 23 LEU cc_start: 0.9348 (mt) cc_final: 0.8911 (mt) REVERT: b 51 ARG cc_start: 0.8185 (mtm180) cc_final: 0.7926 (mtm180) REVERT: b 80 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8732 (tt) REVERT: b 81 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7856 (mt-10) REVERT: b 101 ARG cc_start: 0.8272 (mmt90) cc_final: 0.7971 (mtt90) REVERT: b 107 LYS cc_start: 0.9305 (pttp) cc_final: 0.8926 (ptpp) REVERT: b 160 TYR cc_start: 0.8953 (p90) cc_final: 0.8659 (p90) REVERT: b 225 ASN cc_start: 0.8979 (t0) cc_final: 0.8731 (t0) REVERT: c 39 ASP cc_start: 0.8824 (p0) cc_final: 0.8572 (p0) REVERT: c 49 GLN cc_start: 0.8918 (tt0) cc_final: 0.8458 (tp40) REVERT: c 83 ARG cc_start: 0.9170 (mmm-85) cc_final: 0.8666 (mmt90) REVERT: c 108 ASP cc_start: 0.7818 (m-30) cc_final: 0.7228 (m-30) REVERT: c 130 GLN cc_start: 0.8552 (mp10) cc_final: 0.8297 (mp10) REVERT: c 201 LEU cc_start: 0.8794 (mt) cc_final: 0.8589 (mt) REVERT: d 1 MET cc_start: 0.7804 (ttp) cc_final: 0.7072 (ptm) REVERT: d 27 LEU cc_start: 0.9643 (tp) cc_final: 0.9373 (tp) REVERT: d 35 TYR cc_start: 0.9158 (t80) cc_final: 0.8575 (t80) REVERT: d 136 GLN cc_start: 0.9117 (tp-100) cc_final: 0.8849 (tp-100) REVERT: e 18 GLU cc_start: 0.8694 (tp30) cc_final: 0.8190 (tp30) REVERT: e 21 TYR cc_start: 0.6473 (m-80) cc_final: 0.6124 (m-80) REVERT: e 33 ILE cc_start: 0.9138 (tp) cc_final: 0.8779 (tp) REVERT: e 82 TYR cc_start: 0.8975 (t80) cc_final: 0.8382 (t80) REVERT: e 83 PRO cc_start: 0.9506 (Cg_endo) cc_final: 0.9146 (Cg_exo) REVERT: e 95 MET cc_start: 0.8857 (ttp) cc_final: 0.8617 (ttt) REVERT: e 114 ARG cc_start: 0.8815 (ptp90) cc_final: 0.7742 (tpm170) REVERT: e 116 LEU cc_start: 0.8916 (mp) cc_final: 0.8501 (pp) REVERT: e 129 MET cc_start: 0.8200 (ppp) cc_final: 0.7958 (ppp) REVERT: e 139 GLU cc_start: 0.7989 (mp0) cc_final: 0.7484 (mp0) REVERT: f 2 ARG cc_start: 0.6036 (mpt180) cc_final: 0.5697 (mpt180) REVERT: f 32 LEU cc_start: 0.8520 (tp) cc_final: 0.8221 (tt) REVERT: f 63 GLN cc_start: 0.8645 (mm-40) cc_final: 0.8338 (mm-40) REVERT: f 71 LEU cc_start: 0.8489 (mm) cc_final: 0.8191 (mt) REVERT: f 74 MET cc_start: 0.8764 (ttm) cc_final: 0.8212 (ttm) REVERT: f 93 TYR cc_start: 0.7858 (m-10) cc_final: 0.7327 (m-10) REVERT: f 130 ILE cc_start: 0.8336 (tt) cc_final: 0.8111 (tp) REVERT: f 151 ARG cc_start: 0.8754 (mtp85) cc_final: 0.8190 (mtp85) REVERT: f 176 LYS cc_start: 0.6283 (mptt) cc_final: 0.5479 (mtmm) REVERT: g 5 LEU cc_start: 0.8809 (mp) cc_final: 0.8597 (mp) REVERT: g 15 LEU cc_start: 0.8669 (pp) cc_final: 0.8413 (pt) REVERT: g 18 GLN cc_start: 0.9349 (pm20) cc_final: 0.8646 (pp30) REVERT: g 22 LYS cc_start: 0.9087 (mttt) cc_final: 0.8867 (mttt) REVERT: g 27 ARG cc_start: 0.9100 (ptt-90) cc_final: 0.8886 (ptt90) REVERT: g 28 ASN cc_start: 0.9186 (m-40) cc_final: 0.8866 (m-40) REVERT: g 29 PHE cc_start: 0.9593 (t80) cc_final: 0.9312 (t80) REVERT: g 33 GLN cc_start: 0.9307 (mm-40) cc_final: 0.8999 (mm-40) REVERT: g 46 PHE cc_start: 0.9214 (m-10) cc_final: 0.8913 (m-80) REVERT: g 73 ASN cc_start: 0.3905 (OUTLIER) cc_final: 0.3573 (m110) REVERT: j 12 LYS cc_start: 0.9289 (tptp) cc_final: 0.8898 (tptp) REVERT: j 52 ASP cc_start: 0.8543 (m-30) cc_final: 0.8015 (m-30) REVERT: j 57 LEU cc_start: 0.9026 (pt) cc_final: 0.8602 (pt) REVERT: j 60 ASP cc_start: 0.8962 (p0) cc_final: 0.8734 (p0) REVERT: j 61 LYS cc_start: 0.9257 (mtmm) cc_final: 0.8964 (mtmm) REVERT: j 71 ASP cc_start: 0.8851 (m-30) cc_final: 0.8594 (m-30) REVERT: j 91 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7332 (tm-30) REVERT: j 92 MET cc_start: 0.8866 (mmm) cc_final: 0.8364 (mmm) REVERT: j 131 ASN cc_start: 0.7655 (p0) cc_final: 0.7206 (p0) REVERT: j 136 GLN cc_start: 0.9143 (tt0) cc_final: 0.8917 (tm-30) REVERT: j 139 VAL cc_start: 0.9090 (t) cc_final: 0.8336 (p) REVERT: k 31 ARG cc_start: 0.8076 (mpt-90) cc_final: 0.7827 (mpt-90) REVERT: k 44 LYS cc_start: 0.9314 (mmmm) cc_final: 0.8970 (mmmm) REVERT: k 53 LYS cc_start: 0.9077 (mttt) cc_final: 0.8582 (mmtt) REVERT: k 66 LYS cc_start: 0.8891 (mtpt) cc_final: 0.8392 (ttpt) REVERT: k 73 ASP cc_start: 0.8971 (p0) cc_final: 0.8628 (p0) REVERT: k 92 GLU cc_start: 0.9005 (tp30) cc_final: 0.8710 (tp30) REVERT: k 95 ILE cc_start: 0.9128 (tp) cc_final: 0.8919 (tp) REVERT: k 118 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9216 (tt) REVERT: l 54 GLN cc_start: 0.8905 (tt0) cc_final: 0.8631 (tt0) REVERT: l 55 MET cc_start: 0.8925 (tpp) cc_final: 0.8710 (tpp) REVERT: l 58 TYR cc_start: 0.8623 (p90) cc_final: 0.8099 (p90) REVERT: l 107 PHE cc_start: 0.9260 (m-80) cc_final: 0.8967 (m-80) REVERT: l 121 THR cc_start: 0.9346 (m) cc_final: 0.8932 (t) REVERT: m 28 PHE cc_start: 0.8566 (m-80) cc_final: 0.8361 (m-80) REVERT: m 44 ARG cc_start: 0.8068 (mtp-110) cc_final: 0.7732 (mtp-110) REVERT: m 45 GLN cc_start: 0.8724 (mt0) cc_final: 0.8509 (mt0) REVERT: m 68 PHE cc_start: 0.8299 (t80) cc_final: 0.7850 (t80) REVERT: m 105 MET cc_start: 0.9437 (tpt) cc_final: 0.8911 (tpt) REVERT: m 106 ASP cc_start: 0.8403 (t0) cc_final: 0.8099 (t0) REVERT: m 115 GLU cc_start: 0.9192 (tp30) cc_final: 0.8986 (tp30) REVERT: n 6 SER cc_start: 0.8887 (t) cc_final: 0.8656 (t) REVERT: n 10 LEU cc_start: 0.8731 (mt) cc_final: 0.8383 (mp) REVERT: n 23 ASN cc_start: 0.8958 (m-40) cc_final: 0.8756 (m110) REVERT: n 33 ILE cc_start: 0.8922 (tt) cc_final: 0.8713 (tt) REVERT: n 40 LYS cc_start: 0.9212 (mttp) cc_final: 0.8819 (mttt) REVERT: n 49 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8277 (mm-30) REVERT: n 103 ARG cc_start: 0.8778 (ttp-170) cc_final: 0.8435 (ttp80) REVERT: n 106 ASP cc_start: 0.8691 (p0) cc_final: 0.8210 (p0) REVERT: n 107 ASN cc_start: 0.9377 (t0) cc_final: 0.9160 (t0) REVERT: n 114 GLU cc_start: 0.9056 (pt0) cc_final: 0.8334 (pt0) REVERT: n 115 LEU cc_start: 0.9283 (mt) cc_final: 0.9058 (mt) REVERT: o 64 TYR cc_start: 0.5792 (t80) cc_final: 0.5191 (t80) REVERT: o 98 GLN cc_start: 0.9170 (tp-100) cc_final: 0.8463 (tp-100) REVERT: o 99 TYR cc_start: 0.8203 (t80) cc_final: 0.7718 (t80) REVERT: p 7 LEU cc_start: 0.9748 (tp) cc_final: 0.9463 (tp) REVERT: p 55 HIS cc_start: 0.8961 (m-70) cc_final: 0.7977 (m-70) REVERT: p 74 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8560 (mm110) REVERT: p 97 TYR cc_start: 0.9069 (m-80) cc_final: 0.8475 (m-80) REVERT: q 27 ARG cc_start: 0.9245 (mtp85) cc_final: 0.8819 (mtm180) REVERT: q 31 TYR cc_start: 0.8911 (t80) cc_final: 0.8666 (t80) REVERT: q 47 ARG cc_start: 0.9092 (ttp80) cc_final: 0.8871 (ttp-110) REVERT: q 48 ASP cc_start: 0.8005 (m-30) cc_final: 0.7451 (m-30) REVERT: q 65 ASN cc_start: 0.8539 (t0) cc_final: 0.8297 (t0) REVERT: q 89 ILE cc_start: 0.9586 (mm) cc_final: 0.9335 (mm) REVERT: q 92 LYS cc_start: 0.9298 (tttm) cc_final: 0.8627 (tttt) REVERT: q 100 PHE cc_start: 0.8980 (m-80) cc_final: 0.8714 (m-80) REVERT: r 6 GLN cc_start: 0.9129 (tt0) cc_final: 0.8891 (tp-100) REVERT: r 34 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7784 (mm-30) REVERT: r 35 PHE cc_start: 0.8953 (m-80) cc_final: 0.8677 (m-80) REVERT: r 62 GLU cc_start: 0.8920 (tt0) cc_final: 0.8694 (tp30) REVERT: r 70 GLU cc_start: 0.8595 (mp0) cc_final: 0.8393 (mp0) REVERT: r 80 ARG cc_start: 0.8857 (mtm110) cc_final: 0.8541 (mtm-85) REVERT: r 86 GLN cc_start: 0.8473 (mp10) cc_final: 0.8205 (mp10) REVERT: r 87 GLN cc_start: 0.9137 (tt0) cc_final: 0.8864 (tm-30) REVERT: r 95 ASP cc_start: 0.8107 (t0) cc_final: 0.7541 (t0) REVERT: r 97 LYS cc_start: 0.9384 (tttt) cc_final: 0.9128 (tmtt) REVERT: r 98 ILE cc_start: 0.8662 (tt) cc_final: 0.8185 (tt) REVERT: s 1 MET cc_start: 0.7967 (tpt) cc_final: 0.7341 (tpt) REVERT: s 59 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9039 (tm-30) REVERT: s 82 MET cc_start: 0.8436 (mmt) cc_final: 0.8102 (mmt) REVERT: s 84 ARG cc_start: 0.8819 (mmp80) cc_final: 0.8405 (mmp80) REVERT: s 85 ILE cc_start: 0.9418 (tp) cc_final: 0.9081 (tp) REVERT: s 95 ARG cc_start: 0.8660 (ttt-90) cc_final: 0.8394 (ptm160) REVERT: s 99 ARG cc_start: 0.8944 (mtt-85) cc_final: 0.8204 (mtt90) REVERT: t 11 LEU cc_start: 0.8390 (mt) cc_final: 0.7923 (mm) REVERT: t 61 LEU cc_start: 0.9152 (pp) cc_final: 0.8935 (pt) REVERT: t 64 LYS cc_start: 0.9452 (mmtm) cc_final: 0.9112 (mmtm) REVERT: t 69 ARG cc_start: 0.9172 (mtt180) cc_final: 0.8798 (mtp85) REVERT: t 84 TYR cc_start: 0.8532 (m-10) cc_final: 0.8236 (m-10) REVERT: t 89 GLU cc_start: 0.7869 (pm20) cc_final: 0.7590 (pm20) REVERT: t 91 GLN cc_start: 0.7166 (pm20) cc_final: 0.6773 (pp30) REVERT: u 28 LEU cc_start: 0.9698 (mm) cc_final: 0.9454 (mm) REVERT: u 32 LYS cc_start: 0.9225 (mttp) cc_final: 0.8923 (mmtm) REVERT: u 34 ILE cc_start: 0.9155 (mt) cc_final: 0.8905 (mp) REVERT: v 1 MET cc_start: 0.8044 (pmm) cc_final: 0.7640 (pmm) REVERT: v 2 PHE cc_start: 0.8851 (m-80) cc_final: 0.7912 (m-80) REVERT: v 7 GLU cc_start: 0.9158 (mt-10) cc_final: 0.8789 (mp0) REVERT: v 10 LYS cc_start: 0.9508 (mmmm) cc_final: 0.9124 (mmmm) REVERT: v 25 LYS cc_start: 0.9669 (mttt) cc_final: 0.9361 (mmmm) REVERT: v 40 ILE cc_start: 0.9381 (tp) cc_final: 0.9178 (tp) REVERT: v 41 GLU cc_start: 0.8487 (tt0) cc_final: 0.8220 (mt-10) REVERT: v 46 LYS cc_start: 0.8968 (mmtm) cc_final: 0.8747 (mmmt) REVERT: v 50 MET cc_start: 0.9002 (mtm) cc_final: 0.8709 (mtm) REVERT: v 56 PHE cc_start: 0.9393 (t80) cc_final: 0.9138 (t80) REVERT: v 76 ASP cc_start: 0.9171 (t70) cc_final: 0.8839 (t0) REVERT: v 82 TYR cc_start: 0.9414 (p90) cc_final: 0.9166 (p90) REVERT: v 90 ASP cc_start: 0.8029 (m-30) cc_final: 0.7353 (m-30) REVERT: w 13 GLU cc_start: 0.8441 (tt0) cc_final: 0.8126 (tt0) REVERT: w 16 ARG cc_start: 0.9410 (mpt180) cc_final: 0.9120 (mpt90) REVERT: w 52 ASP cc_start: 0.9129 (t0) cc_final: 0.8648 (t0) REVERT: w 54 THR cc_start: 0.9427 (p) cc_final: 0.9004 (p) REVERT: w 56 PHE cc_start: 0.9076 (p90) cc_final: 0.8733 (p90) REVERT: w 66 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8012 (tm-30) REVERT: w 67 VAL cc_start: 0.9318 (t) cc_final: 0.9088 (t) REVERT: x 49 ARG cc_start: 0.8668 (ttt90) cc_final: 0.8313 (tpt-90) REVERT: x 71 ARG cc_start: 0.8877 (ttp-110) cc_final: 0.8615 (ttp-110) REVERT: y 1 MET cc_start: 0.7743 (mtp) cc_final: 0.7314 (mtm) REVERT: y 20 ASN cc_start: 0.8534 (m-40) cc_final: 0.8160 (m110) REVERT: y 30 MET cc_start: 0.9318 (mmp) cc_final: 0.9072 (mmp) REVERT: y 31 GLN cc_start: 0.9399 (mt0) cc_final: 0.9014 (mt0) REVERT: y 44 LYS cc_start: 0.9320 (tttp) cc_final: 0.8890 (ttmm) REVERT: y 52 ARG cc_start: 0.8918 (mtt180) cc_final: 0.8525 (mtm180) REVERT: z 19 HIS cc_start: 0.9096 (m-70) cc_final: 0.8725 (m90) REVERT: z 20 LYS cc_start: 0.9489 (mttp) cc_final: 0.8917 (mmtt) REVERT: B 8 THR cc_start: 0.9103 (t) cc_final: 0.8894 (p) REVERT: B 9 ARG cc_start: 0.8634 (mtt90) cc_final: 0.8126 (mtt180) REVERT: B 43 THR cc_start: 0.9346 (p) cc_final: 0.9123 (p) REVERT: B 47 TYR cc_start: 0.9184 (m-80) cc_final: 0.8332 (m-10) REVERT: C 6 GLU cc_start: 0.8835 (tp30) cc_final: 0.8590 (tp30) REVERT: C 13 SER cc_start: 0.9090 (m) cc_final: 0.8788 (p) REVERT: C 25 ASN cc_start: 0.8711 (t0) cc_final: 0.8412 (t0) REVERT: C 29 LYS cc_start: 0.9317 (mppt) cc_final: 0.8813 (ptpt) REVERT: C 31 GLU cc_start: 0.8891 (pt0) cc_final: 0.8288 (mp0) REVERT: C 32 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8191 (mmmm) REVERT: C 39 ASP cc_start: 0.7934 (t70) cc_final: 0.7591 (t0) REVERT: C 44 GLN cc_start: 0.8805 (tt0) cc_final: 0.8553 (tp-100) REVERT: D 4 THR cc_start: 0.9470 (p) cc_final: 0.9024 (t) REVERT: D 25 LYS cc_start: 0.8806 (tppt) cc_final: 0.8426 (tppt) REVERT: D 28 ARG cc_start: 0.9355 (mtm-85) cc_final: 0.8448 (mtm-85) REVERT: D 29 GLN cc_start: 0.9367 (mm-40) cc_final: 0.9130 (mm-40) REVERT: G 6 ARG cc_start: 0.9195 (mmm160) cc_final: 0.8835 (mmm160) REVERT: G 29 PHE cc_start: 0.8950 (m-80) cc_final: 0.8658 (m-80) REVERT: G 38 HIS cc_start: 0.9339 (m-70) cc_final: 0.8912 (m90) REVERT: G 90 PHE cc_start: 0.7740 (p90) cc_final: 0.7023 (p90) REVERT: G 96 LEU cc_start: 0.9032 (tt) cc_final: 0.8283 (tt) REVERT: G 99 MET cc_start: 0.7963 (mmm) cc_final: 0.7741 (mmm) REVERT: G 196 ASP cc_start: 0.8847 (t0) cc_final: 0.8493 (t70) REVERT: G 202 ASN cc_start: 0.7355 (t0) cc_final: 0.7041 (t0) REVERT: H 28 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.7742 (t80) REVERT: H 40 GLN cc_start: 0.9458 (tt0) cc_final: 0.8785 (pt0) REVERT: H 53 ARG cc_start: 0.8837 (mmt-90) cc_final: 0.8472 (mpt180) REVERT: H 138 GLN cc_start: 0.9037 (mt0) cc_final: 0.8747 (pp30) REVERT: H 143 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9053 (mm) REVERT: H 151 GLU cc_start: 0.8712 (tp30) cc_final: 0.8401 (tp30) REVERT: H 178 ARG cc_start: 0.7715 (tpp-160) cc_final: 0.7372 (tpp80) REVERT: I 58 GLN cc_start: 0.7743 (tp-100) cc_final: 0.7366 (tp-100) REVERT: I 62 ARG cc_start: 0.8247 (mmt90) cc_final: 0.7881 (mmp80) REVERT: I 68 GLU cc_start: 0.8822 (tt0) cc_final: 0.8569 (pt0) REVERT: I 69 ARG cc_start: 0.9509 (mtt90) cc_final: 0.9255 (mtm-85) REVERT: I 70 GLN cc_start: 0.9518 (tp40) cc_final: 0.9175 (tp-100) REVERT: I 73 ASN cc_start: 0.9667 (m-40) cc_final: 0.9276 (m110) REVERT: I 75 TYR cc_start: 0.9407 (t80) cc_final: 0.8951 (t80) REVERT: I 123 MET cc_start: 0.8183 (ptm) cc_final: 0.7899 (ptp) REVERT: I 163 GLN cc_start: 0.7889 (mt0) cc_final: 0.7521 (mp10) REVERT: I 193 ASP cc_start: 0.8102 (m-30) cc_final: 0.7780 (m-30) REVERT: I 194 ILE cc_start: 0.8091 (mp) cc_final: 0.7613 (tt) REVERT: I 200 VAL cc_start: 0.8896 (m) cc_final: 0.8362 (p) REVERT: J 61 LYS cc_start: 0.9480 (tttt) cc_final: 0.8933 (ttmt) REVERT: J 76 ASN cc_start: 0.8388 (t0) cc_final: 0.8158 (t0) REVERT: J 104 ILE cc_start: 0.8479 (pt) cc_final: 0.8242 (pt) REVERT: J 115 GLU cc_start: 0.8066 (pt0) cc_final: 0.7699 (pt0) REVERT: J 144 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8166 (mm-30) REVERT: K 1 MET cc_start: 0.8137 (ptp) cc_final: 0.7864 (ppp) REVERT: K 4 TYR cc_start: 0.6926 (m-80) cc_final: 0.6501 (m-80) REVERT: K 5 GLU cc_start: 0.8355 (tp30) cc_final: 0.7628 (mm-30) REVERT: K 14 GLN cc_start: 0.8994 (pm20) cc_final: 0.8743 (pm20) REVERT: K 21 MET cc_start: 0.9320 (ttp) cc_final: 0.8755 (ttt) REVERT: K 49 TYR cc_start: 0.7829 (p90) cc_final: 0.7318 (p90) REVERT: K 85 ILE cc_start: 0.6753 (mp) cc_final: 0.6159 (tt) REVERT: K 90 MET cc_start: 0.8742 (mpp) cc_final: 0.7786 (mpp) REVERT: L 27 ASN cc_start: 0.8902 (m-40) cc_final: 0.8344 (t0) REVERT: L 28 ILE cc_start: 0.8897 (pt) cc_final: 0.7897 (pt) REVERT: L 102 TRP cc_start: 0.8847 (m-10) cc_final: 0.8486 (m-10) REVERT: L 141 HIS cc_start: 0.9098 (m-70) cc_final: 0.8844 (m90) REVERT: M 10 LEU cc_start: 0.9638 (mm) cc_final: 0.9133 (mm) REVERT: M 14 ARG cc_start: 0.9227 (ttm110) cc_final: 0.8973 (ttp-110) REVERT: M 32 LYS cc_start: 0.9354 (mtmt) cc_final: 0.9138 (mttt) REVERT: M 38 VAL cc_start: 0.8651 (t) cc_final: 0.7973 (t) REVERT: M 42 GLU cc_start: 0.9339 (mm-30) cc_final: 0.8932 (mm-30) REVERT: M 44 PHE cc_start: 0.8828 (m-80) cc_final: 0.8142 (m-80) REVERT: M 74 ILE cc_start: 0.8306 (tp) cc_final: 0.8016 (tp) REVERT: M 75 GLN cc_start: 0.8917 (pt0) cc_final: 0.8700 (pm20) REVERT: M 76 ARG cc_start: 0.7587 (ttt90) cc_final: 0.7343 (tmm-80) REVERT: M 93 LYS cc_start: 0.7253 (mttm) cc_final: 0.6904 (mttm) REVERT: M 127 TYR cc_start: 0.8544 (m-10) cc_final: 0.8115 (m-80) REVERT: N 104 THR cc_start: 0.8180 (m) cc_final: 0.7899 (t) REVERT: N 119 LYS cc_start: 0.9047 (mtmm) cc_final: 0.8803 (mtmm) REVERT: N 125 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8838 (mm110) REVERT: O 47 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8738 (mm-30) REVERT: O 65 TYR cc_start: 0.7958 (m-80) cc_final: 0.7717 (m-10) REVERT: P 12 ARG cc_start: 0.7088 (mmt-90) cc_final: 0.6650 (mtt-85) REVERT: P 41 LEU cc_start: 0.8714 (mp) cc_final: 0.8444 (mp) REVERT: P 51 PHE cc_start: 0.5967 (m-80) cc_final: 0.5544 (m-80) REVERT: P 121 ARG cc_start: 0.8372 (tpt-90) cc_final: 0.8164 (tpp80) REVERT: Q 66 ILE cc_start: 0.9049 (mt) cc_final: 0.8829 (mm) REVERT: Q 102 ASP cc_start: 0.8580 (m-30) cc_final: 0.8371 (m-30) REVERT: R 63 VAL cc_start: 0.7523 (t) cc_final: 0.7103 (p) REVERT: R 67 ASP cc_start: 0.9153 (t70) cc_final: 0.8703 (t0) REVERT: R 69 ARG cc_start: 0.9092 (mtm-85) cc_final: 0.8815 (mpt-90) REVERT: S 2 LYS cc_start: 0.5512 (mmmt) cc_final: 0.5016 (mmmt) REVERT: S 19 TYR cc_start: 0.8900 (m-10) cc_final: 0.8555 (m-80) REVERT: S 42 ASN cc_start: 0.8853 (t0) cc_final: 0.8406 (m-40) REVERT: S 88 MET cc_start: 0.8333 (mmp) cc_final: 0.7684 (mmp) REVERT: T 25 GLU cc_start: 0.8795 (pm20) cc_final: 0.8583 (pm20) REVERT: T 42 PHE cc_start: 0.7781 (m-80) cc_final: 0.7213 (m-10) REVERT: T 52 ARG cc_start: 0.9223 (ttm170) cc_final: 0.8846 (ttm110) REVERT: T 53 ARG cc_start: 0.9206 (ttt-90) cc_final: 0.8703 (ttt-90) REVERT: T 67 ASP cc_start: 0.9379 (m-30) cc_final: 0.8837 (m-30) REVERT: U 8 ARG cc_start: 0.7917 (ttt-90) cc_final: 0.7691 (ttt180) REVERT: U 13 LYS cc_start: 0.9171 (mptt) cc_final: 0.8564 (mmtt) REVERT: U 14 ARG cc_start: 0.8937 (mtp85) cc_final: 0.8615 (mtp180) REVERT: U 51 ARG cc_start: 0.8681 (ptm-80) cc_final: 0.8317 (tmm-80) REVERT: V 6 THR cc_start: 0.6478 (t) cc_final: 0.5722 (t) REVERT: V 30 HIS cc_start: 0.8625 (t70) cc_final: 0.7974 (t-90) REVERT: V 59 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7598 (mm-30) REVERT: W 51 GLN cc_start: 0.9620 (tp-100) cc_final: 0.8912 (tp40) REVERT: W 56 ARG cc_start: 0.9341 (mmt-90) cc_final: 0.8952 (ttm-80) REVERT: W 60 ARG cc_start: 0.9049 (mtt180) cc_final: 0.8709 (ttm110) REVERT: X 60 PHE cc_start: 0.7283 (t80) cc_final: 0.6951 (t80) REVERT: X 69 LYS cc_start: 0.8910 (mttp) cc_final: 0.8697 (mtmt) REVERT: Y 17 ARG cc_start: 0.9186 (tmm160) cc_final: 0.8829 (tmm-80) REVERT: Y 26 MET cc_start: 0.8834 (tpp) cc_final: 0.8568 (tpp) REVERT: Y 30 PHE cc_start: 0.9300 (m-10) cc_final: 0.9083 (m-10) REVERT: Y 53 MET cc_start: 0.8866 (ptp) cc_final: 0.7713 (mtm) REVERT: Y 58 ASP cc_start: 0.9341 (t0) cc_final: 0.8637 (t0) REVERT: Y 67 HIS cc_start: 0.7891 (m-70) cc_final: 0.7449 (m-70) REVERT: Y 70 LYS cc_start: 0.8633 (tttm) cc_final: 0.8386 (ttmm) REVERT: Y 77 ASN cc_start: 0.9071 (m110) cc_final: 0.8778 (m-40) REVERT: Y 81 GLN cc_start: 0.9132 (mm-40) cc_final: 0.8871 (mm110) REVERT: Z 30 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8964 (mm-30) REVERT: Z 54 ARG cc_start: 0.7063 (ttt180) cc_final: 0.6655 (ttt180) REVERT: 8 131 MET cc_start: 0.7158 (mtt) cc_final: 0.6767 (mtt) outliers start: 28 outliers final: 13 residues processed: 2090 average time/residue: 1.4105 time to fit residues: 4918.2898 Evaluate side-chains 1695 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1677 time to evaluate : 6.070 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain g residue 73 ASN Chi-restraints excluded: chain g residue 101 ASP Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 97 PRO Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 63 GLN Chi-restraints excluded: chain 8 residue 119 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 857 optimal weight: 10.0000 chunk 769 optimal weight: 10.0000 chunk 426 optimal weight: 8.9990 chunk 262 optimal weight: 0.0040 chunk 518 optimal weight: 4.9990 chunk 411 optimal weight: 5.9990 chunk 795 optimal weight: 10.0000 chunk 307 optimal weight: 0.0980 chunk 483 optimal weight: 20.0000 chunk 592 optimal weight: 10.0000 chunk 921 optimal weight: 10.0000 overall best weight: 4.0198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 44 ASN b 85 ASN b 116 GLN b 162 GLN ** b 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN c 42 ASN c 49 GLN c 58 ASN c 126 ASN c 167 ASN d 9 GLN d 90 GLN d 97 ASN d 136 GLN e 4 HIS e 36 ASN e 51 ASN ** e 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 21 GLN f 29 ASN f 72 ASN f 87 GLN ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN g 43 ASN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 133 GLN j 58 ASN l 35 HIS m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 38 GLN o 43 ASN p 11 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN q 36 GLN q 43 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 80 ASN r 12 HIS r 18 GLN ** r 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 92 ASN u 73 ASN u 98 ASN v 24 ASN ** v 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN y 38 GLN z 8 GLN ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 41 HIS ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN G 14 HIS ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS G 202 ASN H 2 GLN H 68 HIS H 184 ASN I 53 GLN I 73 ASN I 115 GLN I 125 ASN K 55 HIS K 58 HIS K 81 ASN ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN M 75 GLN N 3 ASN N 31 GLN N 49 GLN N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN Q 28 GLN Q 45 ASN Q 76 HIS R 7 ASN R 51 GLN R 90 HIS ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN S 61 ASN T 19 ASN T 41 HIS U 59 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN W 51 GLN W 53 GLN X 52 ASN Y 47 GLN Y 51 ASN Y 67 HIS Y 74 HIS Y 77 ASN 8 62 HIS Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8342 moved from start: 0.1974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 157397 Z= 0.222 Angle : 0.667 11.371 235579 Z= 0.339 Chirality : 0.036 0.322 30117 Planarity : 0.005 0.069 12555 Dihedral : 23.721 179.599 79051 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 20.38 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.55 % Favored : 91.22 % Rotamer: Outliers : 4.03 % Allowed : 19.22 % Favored : 76.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.39 (0.10), residues: 5637 helix: -1.42 (0.11), residues: 1701 sheet: -2.42 (0.15), residues: 946 loop : -2.74 (0.10), residues: 2990 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP G 22 HIS 0.010 0.001 HIS K 11 PHE 0.033 0.002 PHE q 78 TYR 0.027 0.002 TYR H 167 ARG 0.010 0.001 ARG R 70 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2030 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1841 time to evaluate : 6.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 23 LEU cc_start: 0.9388 (mt) cc_final: 0.8923 (mt) REVERT: b 45 ASN cc_start: 0.9024 (m-40) cc_final: 0.8778 (m-40) REVERT: b 51 ARG cc_start: 0.8216 (mtm180) cc_final: 0.8007 (mtm180) REVERT: b 81 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7892 (mt-10) REVERT: b 97 ASP cc_start: 0.8455 (OUTLIER) cc_final: 0.7802 (p0) REVERT: b 101 ARG cc_start: 0.8386 (mmt90) cc_final: 0.7789 (mtt90) REVERT: b 180 MET cc_start: 0.8800 (mtp) cc_final: 0.7932 (mtp) REVERT: b 186 ASP cc_start: 0.8955 (m-30) cc_final: 0.8740 (m-30) REVERT: b 268 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7310 (tmm-80) REVERT: c 39 ASP cc_start: 0.8882 (p0) cc_final: 0.8621 (p0) REVERT: c 49 GLN cc_start: 0.8904 (tt0) cc_final: 0.8587 (tp40) REVERT: c 83 ARG cc_start: 0.9107 (mmm-85) cc_final: 0.8636 (mmt90) REVERT: c 88 GLU cc_start: 0.8457 (OUTLIER) cc_final: 0.8247 (pm20) REVERT: c 130 GLN cc_start: 0.8649 (mp10) cc_final: 0.8282 (mp-120) REVERT: c 160 LYS cc_start: 0.9269 (mtmm) cc_final: 0.9047 (ttmm) REVERT: c 165 MET cc_start: 0.8965 (tmm) cc_final: 0.8561 (tmm) REVERT: d 1 MET cc_start: 0.7854 (ttp) cc_final: 0.7050 (ptm) REVERT: d 35 TYR cc_start: 0.9280 (t80) cc_final: 0.8728 (t80) REVERT: d 47 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8450 (mttp) REVERT: d 100 MET cc_start: 0.9159 (mtp) cc_final: 0.8820 (mtm) REVERT: d 194 LYS cc_start: 0.9457 (tptp) cc_final: 0.9133 (tptp) REVERT: d 195 GLN cc_start: 0.9259 (mm-40) cc_final: 0.8849 (mm-40) REVERT: e 4 HIS cc_start: 0.9442 (t70) cc_final: 0.9242 (t-170) REVERT: e 21 TYR cc_start: 0.6311 (m-80) cc_final: 0.6100 (m-80) REVERT: e 22 ASN cc_start: 0.8872 (m-40) cc_final: 0.8547 (p0) REVERT: e 82 TYR cc_start: 0.8935 (t80) cc_final: 0.8685 (t80) REVERT: f 32 LEU cc_start: 0.8615 (tp) cc_final: 0.8403 (tt) REVERT: f 41 GLU cc_start: 0.8672 (OUTLIER) cc_final: 0.8265 (mt-10) REVERT: f 63 GLN cc_start: 0.8412 (mm-40) cc_final: 0.8082 (mm-40) REVERT: f 74 MET cc_start: 0.8888 (ttm) cc_final: 0.8361 (mtp) REVERT: f 93 TYR cc_start: 0.7700 (m-10) cc_final: 0.7401 (m-10) REVERT: f 115 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8778 (tp40) REVERT: f 123 GLU cc_start: 0.8434 (tp30) cc_final: 0.8075 (tp30) REVERT: f 151 ARG cc_start: 0.8799 (mtp85) cc_final: 0.8266 (mtp85) REVERT: f 176 LYS cc_start: 0.6381 (mptt) cc_final: 0.5840 (mtmm) REVERT: g 18 GLN cc_start: 0.9310 (pm20) cc_final: 0.8758 (pp30) REVERT: g 27 ARG cc_start: 0.9125 (ptt-90) cc_final: 0.8858 (ptt90) REVERT: g 28 ASN cc_start: 0.9160 (m110) cc_final: 0.8891 (m-40) REVERT: g 29 PHE cc_start: 0.9571 (t80) cc_final: 0.9292 (t80) REVERT: g 46 PHE cc_start: 0.9139 (m-10) cc_final: 0.8885 (m-80) REVERT: g 54 LEU cc_start: 0.9336 (tt) cc_final: 0.8921 (tp) REVERT: j 16 TYR cc_start: 0.8709 (m-80) cc_final: 0.8481 (m-80) REVERT: j 34 ARG cc_start: 0.9284 (mtp85) cc_final: 0.8986 (ttm-80) REVERT: j 52 ASP cc_start: 0.8567 (m-30) cc_final: 0.7939 (m-30) REVERT: j 56 VAL cc_start: 0.9246 (t) cc_final: 0.9015 (p) REVERT: j 75 TYR cc_start: 0.9083 (m-80) cc_final: 0.8706 (m-10) REVERT: j 92 MET cc_start: 0.8824 (mmm) cc_final: 0.8489 (mmm) REVERT: j 136 GLN cc_start: 0.9144 (tt0) cc_final: 0.8943 (tm-30) REVERT: k 20 MET cc_start: 0.9092 (tpp) cc_final: 0.8856 (tpp) REVERT: k 44 LYS cc_start: 0.9192 (mmmm) cc_final: 0.8771 (mmmm) REVERT: k 53 LYS cc_start: 0.9087 (mttt) cc_final: 0.8618 (mmtt) REVERT: k 66 LYS cc_start: 0.9006 (mtpt) cc_final: 0.8532 (ttpt) REVERT: k 73 ASP cc_start: 0.9044 (p0) cc_final: 0.8833 (p0) REVERT: k 87 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.9037 (mm) REVERT: k 92 GLU cc_start: 0.9094 (tp30) cc_final: 0.8814 (mp0) REVERT: k 118 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9126 (tt) REVERT: l 25 SER cc_start: 0.9365 (p) cc_final: 0.9127 (p) REVERT: l 27 LEU cc_start: 0.8868 (mt) cc_final: 0.8667 (mp) REVERT: l 54 GLN cc_start: 0.8930 (tt0) cc_final: 0.8615 (tt0) REVERT: l 58 TYR cc_start: 0.8686 (p90) cc_final: 0.8235 (p90) REVERT: l 106 GLU cc_start: 0.9309 (tt0) cc_final: 0.8975 (tt0) REVERT: l 107 PHE cc_start: 0.9334 (m-80) cc_final: 0.7846 (m-80) REVERT: l 121 THR cc_start: 0.9327 (m) cc_final: 0.8942 (t) REVERT: m 10 ARG cc_start: 0.8496 (mtm-85) cc_final: 0.7973 (mtm180) REVERT: m 14 LYS cc_start: 0.9086 (ptpt) cc_final: 0.8598 (tptm) REVERT: m 40 ARG cc_start: 0.8829 (OUTLIER) cc_final: 0.8489 (mtp85) REVERT: m 68 PHE cc_start: 0.8270 (t80) cc_final: 0.7321 (t80) REVERT: m 70 ASP cc_start: 0.8872 (p0) cc_final: 0.8376 (p0) REVERT: m 92 TRP cc_start: 0.8589 (m100) cc_final: 0.8243 (m100) REVERT: n 10 LEU cc_start: 0.8737 (mt) cc_final: 0.8419 (mp) REVERT: n 18 GLN cc_start: 0.9370 (tt0) cc_final: 0.9040 (tt0) REVERT: n 43 GLU cc_start: 0.9099 (mt-10) cc_final: 0.8841 (mt-10) REVERT: n 46 ARG cc_start: 0.8755 (mtp180) cc_final: 0.8262 (ttm110) REVERT: n 49 GLU cc_start: 0.8552 (mt-10) cc_final: 0.7941 (mm-30) REVERT: n 72 ASP cc_start: 0.8203 (t70) cc_final: 0.7994 (t0) REVERT: n 74 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8990 (tm-30) REVERT: n 75 ILE cc_start: 0.9499 (mm) cc_final: 0.9203 (mm) REVERT: n 103 ARG cc_start: 0.8695 (ttp-170) cc_final: 0.8384 (ttp-110) REVERT: n 106 ASP cc_start: 0.8595 (p0) cc_final: 0.8348 (p0) REVERT: n 110 MET cc_start: 0.8335 (mmm) cc_final: 0.8011 (mmp) REVERT: n 114 GLU cc_start: 0.9023 (pt0) cc_final: 0.8530 (pt0) REVERT: o 15 ARG cc_start: 0.9387 (mtm180) cc_final: 0.9092 (mtp85) REVERT: o 31 THR cc_start: 0.7313 (m) cc_final: 0.6883 (p) REVERT: o 98 GLN cc_start: 0.9208 (tp-100) cc_final: 0.8538 (tp-100) REVERT: o 99 TYR cc_start: 0.8196 (t80) cc_final: 0.7819 (t80) REVERT: p 42 PHE cc_start: 0.9106 (t80) cc_final: 0.8715 (t80) REVERT: p 55 HIS cc_start: 0.8953 (m-70) cc_final: 0.8002 (m-70) REVERT: p 74 GLN cc_start: 0.8835 (mm-40) cc_final: 0.8621 (mm110) REVERT: p 92 ARG cc_start: 0.8371 (mtm180) cc_final: 0.8138 (mtm110) REVERT: p 97 TYR cc_start: 0.9124 (m-80) cc_final: 0.8546 (m-80) REVERT: q 27 ARG cc_start: 0.9332 (mtp85) cc_final: 0.8866 (mtm180) REVERT: q 30 VAL cc_start: 0.9329 (t) cc_final: 0.8935 (p) REVERT: q 48 ASP cc_start: 0.8110 (m-30) cc_final: 0.7510 (m-30) REVERT: q 58 GLN cc_start: 0.9139 (OUTLIER) cc_final: 0.8814 (mm-40) REVERT: q 60 TRP cc_start: 0.9178 (m-10) cc_final: 0.8828 (m-10) REVERT: q 92 LYS cc_start: 0.9277 (tttm) cc_final: 0.8777 (ttmm) REVERT: r 11 GLN cc_start: 0.8863 (mp10) cc_final: 0.8449 (mp10) REVERT: r 24 LYS cc_start: 0.9683 (tttm) cc_final: 0.9305 (ptmm) REVERT: r 34 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7616 (mm-30) REVERT: r 62 GLU cc_start: 0.8949 (tt0) cc_final: 0.8704 (tp30) REVERT: r 78 ARG cc_start: 0.8928 (tpp80) cc_final: 0.8513 (tpp80) REVERT: r 80 ARG cc_start: 0.8881 (mtm110) cc_final: 0.8508 (mtm-85) REVERT: r 86 GLN cc_start: 0.8488 (mp10) cc_final: 0.8206 (mp10) REVERT: s 8 ARG cc_start: 0.8931 (mtt-85) cc_final: 0.8161 (mtp85) REVERT: s 31 GLN cc_start: 0.8907 (OUTLIER) cc_final: 0.8615 (tm-30) REVERT: s 52 GLU cc_start: 0.8143 (tm-30) cc_final: 0.7783 (tm-30) REVERT: s 59 GLU cc_start: 0.9312 (tm-30) cc_final: 0.9036 (tm-30) REVERT: s 99 ARG cc_start: 0.8686 (mtt-85) cc_final: 0.8041 (mtt90) REVERT: t 31 VAL cc_start: 0.9368 (OUTLIER) cc_final: 0.9114 (p) REVERT: t 66 LYS cc_start: 0.7872 (mtmt) cc_final: 0.7639 (mttt) REVERT: t 91 GLN cc_start: 0.7480 (pm20) cc_final: 0.6857 (pp30) REVERT: u 9 GLU cc_start: 0.8052 (pp20) cc_final: 0.7731 (pp20) REVERT: u 32 LYS cc_start: 0.9120 (mttp) cc_final: 0.8897 (mmtm) REVERT: u 42 LYS cc_start: 0.9670 (mttp) cc_final: 0.9363 (mtpp) REVERT: v 1 MET cc_start: 0.7772 (pmm) cc_final: 0.7511 (pmm) REVERT: v 2 PHE cc_start: 0.8878 (m-80) cc_final: 0.7872 (m-80) REVERT: v 7 GLU cc_start: 0.9198 (mt-10) cc_final: 0.8696 (mp0) REVERT: v 12 GLN cc_start: 0.7921 (mm110) cc_final: 0.7459 (tp40) REVERT: v 25 LYS cc_start: 0.9681 (mttt) cc_final: 0.9391 (mmmm) REVERT: v 41 GLU cc_start: 0.8395 (tt0) cc_final: 0.8110 (tt0) REVERT: v 50 MET cc_start: 0.8951 (mtm) cc_final: 0.8602 (mtm) REVERT: v 56 PHE cc_start: 0.9322 (t80) cc_final: 0.8790 (t80) REVERT: v 75 GLN cc_start: 0.8570 (tp40) cc_final: 0.7912 (tt0) REVERT: v 87 GLN cc_start: 0.7525 (mm-40) cc_final: 0.7269 (mp10) REVERT: v 92 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8369 (m) REVERT: w 10 ARG cc_start: 0.8234 (mtm-85) cc_final: 0.7979 (ptp-170) REVERT: w 13 GLU cc_start: 0.8409 (tt0) cc_final: 0.8044 (tt0) REVERT: w 16 ARG cc_start: 0.9371 (mpt180) cc_final: 0.9077 (mpt90) REVERT: w 31 SER cc_start: 0.8931 (m) cc_final: 0.8555 (p) REVERT: w 35 ARG cc_start: 0.7744 (tpp-160) cc_final: 0.7225 (tpp-160) REVERT: w 51 ARG cc_start: 0.9288 (ptm-80) cc_final: 0.8958 (ptm-80) REVERT: w 52 ASP cc_start: 0.9047 (t0) cc_final: 0.8606 (t0) REVERT: w 56 PHE cc_start: 0.9131 (p90) cc_final: 0.8864 (p90) REVERT: w 60 ASP cc_start: 0.8121 (m-30) cc_final: 0.7694 (m-30) REVERT: w 66 GLU cc_start: 0.8595 (tm-30) cc_final: 0.7956 (tm-30) REVERT: w 75 PHE cc_start: 0.8033 (m-80) cc_final: 0.7809 (m-10) REVERT: x 2 ARG cc_start: 0.8855 (mmm-85) cc_final: 0.8651 (mmm-85) REVERT: x 42 GLU cc_start: 0.8581 (mp0) cc_final: 0.7978 (tt0) REVERT: x 53 LYS cc_start: 0.9546 (ttmm) cc_final: 0.9290 (tttp) REVERT: y 23 ARG cc_start: 0.8849 (mmm160) cc_final: 0.8569 (mmm160) REVERT: y 31 GLN cc_start: 0.9365 (mt0) cc_final: 0.8502 (mt0) REVERT: y 44 LYS cc_start: 0.9350 (tttp) cc_final: 0.8902 (ttmm) REVERT: y 52 ARG cc_start: 0.8910 (mtt180) cc_final: 0.8429 (mtm180) REVERT: z 19 HIS cc_start: 0.8795 (m-70) cc_final: 0.8445 (m90) REVERT: z 20 LYS cc_start: 0.9409 (mttp) cc_final: 0.9018 (mttm) REVERT: z 55 LYS cc_start: 0.9156 (tppt) cc_final: 0.8520 (tptp) REVERT: B 9 ARG cc_start: 0.8621 (mtt90) cc_final: 0.8281 (mtt90) REVERT: B 14 MET cc_start: 0.8919 (mtt) cc_final: 0.8335 (mpp) REVERT: B 47 TYR cc_start: 0.9261 (m-80) cc_final: 0.8826 (m-10) REVERT: C 13 SER cc_start: 0.9193 (m) cc_final: 0.8863 (p) REVERT: C 25 ASN cc_start: 0.8518 (t0) cc_final: 0.8281 (t0) REVERT: C 31 GLU cc_start: 0.8760 (pt0) cc_final: 0.8237 (mp0) REVERT: C 32 LYS cc_start: 0.8670 (mmtt) cc_final: 0.8050 (mmmm) REVERT: C 39 ASP cc_start: 0.8075 (t70) cc_final: 0.7833 (t0) REVERT: D 4 THR cc_start: 0.9448 (p) cc_final: 0.8986 (t) REVERT: D 6 GLN cc_start: 0.9077 (mm-40) cc_final: 0.8598 (mm110) REVERT: D 14 ARG cc_start: 0.9259 (mtt180) cc_final: 0.8125 (ttm170) REVERT: D 25 LYS cc_start: 0.8506 (tppt) cc_final: 0.8040 (tppt) REVERT: D 28 ARG cc_start: 0.9219 (mtm-85) cc_final: 0.8389 (mtm-85) REVERT: D 29 GLN cc_start: 0.9281 (mm-40) cc_final: 0.8968 (mm-40) REVERT: D 33 ARG cc_start: 0.9320 (ptp90) cc_final: 0.9073 (ttp80) REVERT: G 6 ARG cc_start: 0.9230 (mmm160) cc_final: 0.8975 (mmp80) REVERT: G 17 HIS cc_start: 0.7953 (m90) cc_final: 0.7684 (m90) REVERT: G 38 HIS cc_start: 0.9373 (m90) cc_final: 0.8861 (m90) REVERT: G 57 ASN cc_start: 0.8784 (m-40) cc_final: 0.8531 (t0) REVERT: G 90 PHE cc_start: 0.7543 (p90) cc_final: 0.6935 (p90) REVERT: G 96 LEU cc_start: 0.9189 (tt) cc_final: 0.8687 (tt) REVERT: G 196 ASP cc_start: 0.8733 (t0) cc_final: 0.8384 (t0) REVERT: H 11 LEU cc_start: 0.8526 (mt) cc_final: 0.8040 (tp) REVERT: H 53 ARG cc_start: 0.8853 (mmt-90) cc_final: 0.8515 (mpt180) REVERT: H 122 GLN cc_start: 0.8740 (mt0) cc_final: 0.8488 (mp10) REVERT: H 138 GLN cc_start: 0.9142 (mt0) cc_final: 0.8737 (pp30) REVERT: H 187 GLU cc_start: 0.8357 (mp0) cc_final: 0.7972 (mt-10) REVERT: I 58 GLN cc_start: 0.7439 (tp-100) cc_final: 0.7139 (mm-40) REVERT: I 62 ARG cc_start: 0.8226 (mmt90) cc_final: 0.7833 (mmp80) REVERT: I 68 GLU cc_start: 0.8560 (tt0) cc_final: 0.8261 (tt0) REVERT: I 69 ARG cc_start: 0.9471 (mtt90) cc_final: 0.9180 (mpt180) REVERT: I 70 GLN cc_start: 0.9490 (tp40) cc_final: 0.9279 (mm110) REVERT: I 73 ASN cc_start: 0.9639 (m110) cc_final: 0.9300 (m110) REVERT: I 123 MET cc_start: 0.8076 (ptm) cc_final: 0.7772 (ptp) REVERT: I 163 GLN cc_start: 0.7815 (mt0) cc_final: 0.7492 (mp10) REVERT: I 200 VAL cc_start: 0.8894 (m) cc_final: 0.8623 (p) REVERT: J 19 ARG cc_start: 0.8837 (ttm170) cc_final: 0.8363 (ttm170) REVERT: J 61 LYS cc_start: 0.9474 (tttt) cc_final: 0.9238 (ttmm) REVERT: J 76 ASN cc_start: 0.8362 (t0) cc_final: 0.8020 (m-40) REVERT: J 85 LYS cc_start: 0.9183 (OUTLIER) cc_final: 0.8840 (mmmt) REVERT: J 93 VAL cc_start: 0.8237 (p) cc_final: 0.7814 (p) REVERT: J 104 ILE cc_start: 0.8503 (pt) cc_final: 0.8235 (pt) REVERT: J 115 GLU cc_start: 0.8080 (pt0) cc_final: 0.7718 (pt0) REVERT: J 122 VAL cc_start: 0.8306 (p) cc_final: 0.8086 (p) REVERT: J 144 GLU cc_start: 0.8283 (mm-30) cc_final: 0.8040 (mm-30) REVERT: K 1 MET cc_start: 0.8291 (ptp) cc_final: 0.8001 (ppp) REVERT: K 4 TYR cc_start: 0.7102 (m-80) cc_final: 0.6028 (m-80) REVERT: K 5 GLU cc_start: 0.7914 (tp30) cc_final: 0.7606 (tp30) REVERT: K 21 MET cc_start: 0.9019 (ttp) cc_final: 0.8473 (ttt) REVERT: K 25 TYR cc_start: 0.8632 (m-10) cc_final: 0.8309 (m-80) REVERT: K 54 LEU cc_start: 0.9126 (tp) cc_final: 0.8861 (tp) REVERT: K 73 GLU cc_start: 0.9582 (pp20) cc_final: 0.9324 (pp20) REVERT: K 79 ARG cc_start: 0.8298 (ttm110) cc_final: 0.8038 (ttm-80) REVERT: K 88 MET cc_start: 0.7217 (ptt) cc_final: 0.6941 (ptt) REVERT: L 27 ASN cc_start: 0.8771 (m-40) cc_final: 0.8139 (t0) REVERT: L 100 MET cc_start: 0.8693 (tmm) cc_final: 0.8438 (tmm) REVERT: L 102 TRP cc_start: 0.8827 (m-10) cc_final: 0.8456 (m-10) REVERT: L 139 ASP cc_start: 0.8869 (m-30) cc_final: 0.8500 (m-30) REVERT: M 12 ARG cc_start: 0.8529 (mtt180) cc_final: 0.8224 (mmt90) REVERT: M 14 ARG cc_start: 0.9164 (ttm110) cc_final: 0.8712 (mtm-85) REVERT: M 38 VAL cc_start: 0.8601 (t) cc_final: 0.8083 (t) REVERT: M 42 GLU cc_start: 0.9185 (mm-30) cc_final: 0.8588 (mm-30) REVERT: M 44 PHE cc_start: 0.8736 (m-80) cc_final: 0.8295 (m-80) REVERT: M 46 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8090 (mm-30) REVERT: M 74 ILE cc_start: 0.8509 (tp) cc_final: 0.7977 (tp) REVERT: M 75 GLN cc_start: 0.8855 (pt0) cc_final: 0.8615 (pm20) REVERT: M 127 TYR cc_start: 0.8115 (m-10) cc_final: 0.7524 (m-80) REVERT: N 56 MET cc_start: 0.8484 (tpt) cc_final: 0.8012 (tpt) REVERT: N 79 ARG cc_start: 0.8874 (mtm-85) cc_final: 0.8560 (mtt180) REVERT: N 87 MET cc_start: 0.9484 (mmp) cc_final: 0.9125 (mpp) REVERT: N 119 LYS cc_start: 0.8906 (mtmm) cc_final: 0.8599 (mtmm) REVERT: N 125 GLN cc_start: 0.9170 (mm110) cc_final: 0.8528 (mm-40) REVERT: O 47 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8613 (mm-30) REVERT: O 50 THR cc_start: 0.7653 (OUTLIER) cc_final: 0.6349 (t) REVERT: O 63 ASP cc_start: 0.7714 (p0) cc_final: 0.7388 (p0) REVERT: P 12 ARG cc_start: 0.7121 (mmt-90) cc_final: 0.6553 (mtt-85) REVERT: P 35 ASP cc_start: 0.9432 (m-30) cc_final: 0.9135 (m-30) REVERT: P 86 LYS cc_start: 0.8228 (ttmt) cc_final: 0.7980 (ttmt) REVERT: P 126 ARG cc_start: 0.7895 (tpt-90) cc_final: 0.7690 (tpt-90) REVERT: R 67 ASP cc_start: 0.8994 (t70) cc_final: 0.8639 (t0) REVERT: R 77 LYS cc_start: 0.9391 (mmpt) cc_final: 0.9164 (mmtp) REVERT: S 42 ASN cc_start: 0.8783 (t0) cc_final: 0.8325 (m110) REVERT: S 97 LYS cc_start: 0.9024 (ttpt) cc_final: 0.8642 (ptmt) REVERT: T 46 LYS cc_start: 0.9206 (mtmt) cc_final: 0.8946 (pttp) REVERT: T 49 HIS cc_start: 0.8706 (m-70) cc_final: 0.8172 (m-70) REVERT: T 52 ARG cc_start: 0.9339 (ttm170) cc_final: 0.8968 (ttp-110) REVERT: T 63 ARG cc_start: 0.8523 (mmm160) cc_final: 0.8101 (mmm160) REVERT: T 67 ASP cc_start: 0.9019 (m-30) cc_final: 0.8758 (m-30) REVERT: U 13 LYS cc_start: 0.8974 (mptt) cc_final: 0.8772 (mmtt) REVERT: U 51 ARG cc_start: 0.8665 (ptm-80) cc_final: 0.8331 (tmm-80) REVERT: V 6 THR cc_start: 0.6479 (t) cc_final: 0.5828 (t) REVERT: V 16 MET cc_start: 0.7862 (mtm) cc_final: 0.7024 (mtm) REVERT: V 30 HIS cc_start: 0.8691 (t70) cc_final: 0.7923 (t-90) REVERT: W 47 ARG cc_start: 0.8554 (mmm160) cc_final: 0.8320 (mmt180) REVERT: W 51 GLN cc_start: 0.9489 (tp40) cc_final: 0.9227 (tt0) REVERT: W 60 ARG cc_start: 0.9072 (mtt180) cc_final: 0.8687 (mtt90) REVERT: X 60 PHE cc_start: 0.7042 (t80) cc_final: 0.6709 (t80) REVERT: X 63 ASP cc_start: 0.9018 (t70) cc_final: 0.8800 (t70) REVERT: Y 23 ARG cc_start: 0.8823 (mmp80) cc_final: 0.8190 (mmp80) REVERT: Y 26 MET cc_start: 0.8877 (tpp) cc_final: 0.8671 (mmt) REVERT: Y 51 ASN cc_start: 0.9540 (m110) cc_final: 0.9340 (m110) REVERT: Y 53 MET cc_start: 0.8890 (ptp) cc_final: 0.7870 (mtm) REVERT: Y 58 ASP cc_start: 0.9045 (t0) cc_final: 0.8424 (t0) REVERT: Y 67 HIS cc_start: 0.7684 (m90) cc_final: 0.7402 (m-70) REVERT: Y 73 ARG cc_start: 0.8565 (ttp-110) cc_final: 0.7829 (ttp80) REVERT: Y 77 ASN cc_start: 0.9188 (m-40) cc_final: 0.8894 (m-40) REVERT: Y 81 GLN cc_start: 0.9009 (mm-40) cc_final: 0.8769 (mm110) REVERT: Z 34 ARG cc_start: 0.8102 (ptp90) cc_final: 0.7686 (ptp90) REVERT: Z 54 ARG cc_start: 0.7173 (ttt180) cc_final: 0.6424 (ttt180) REVERT: 8 53 LYS cc_start: 0.8074 (pttp) cc_final: 0.6916 (mttt) REVERT: 8 108 THR cc_start: 0.6415 (m) cc_final: 0.6205 (p) REVERT: 8 131 MET cc_start: 0.6897 (mtt) cc_final: 0.6653 (mtt) outliers start: 189 outliers final: 117 residues processed: 1908 average time/residue: 1.3602 time to fit residues: 4380.1109 Evaluate side-chains 1763 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 1632 time to evaluate : 6.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 268 ARG Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 137 SER Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain G residue 50 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 85 LYS Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 512 optimal weight: 1.9990 chunk 286 optimal weight: 7.9990 chunk 767 optimal weight: 10.0000 chunk 627 optimal weight: 20.0000 chunk 254 optimal weight: 8.9990 chunk 923 optimal weight: 40.0000 chunk 997 optimal weight: 30.0000 chunk 822 optimal weight: 10.0000 chunk 915 optimal weight: 10.0000 chunk 314 optimal weight: 40.0000 chunk 740 optimal weight: 10.0000 overall best weight: 7.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN ** b 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 167 ASN d 41 GLN ** e 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 80 GLN ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 138 GLN ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 43 ASN k 29 HIS k 93 GLN ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 GLN m 60 GLN m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 38 GLN p 6 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 HIS t 72 GLN ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 GLN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 30 ASN P 14 GLN ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS R 90 HIS ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8380 moved from start: 0.2642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.094 157397 Z= 0.354 Angle : 0.721 11.569 235579 Z= 0.365 Chirality : 0.039 0.359 30117 Planarity : 0.005 0.066 12555 Dihedral : 23.930 176.506 79027 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 27.78 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.64 % Favored : 88.19 % Rotamer: Outliers : 5.93 % Allowed : 22.69 % Favored : 71.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.06 (0.10), residues: 5637 helix: -1.00 (0.12), residues: 1708 sheet: -2.39 (0.15), residues: 952 loop : -2.58 (0.11), residues: 2977 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP G 22 HIS 0.014 0.002 HIS j 80 PHE 0.055 0.003 PHE G 49 TYR 0.033 0.002 TYR q 44 ARG 0.012 0.001 ARG m 44 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1975 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1697 time to evaluate : 6.256 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 34 GLU cc_start: 0.9127 (tp30) cc_final: 0.8840 (tm-30) REVERT: b 35 LYS cc_start: 0.9273 (ptmt) cc_final: 0.9025 (ptmt) REVERT: b 57 HIS cc_start: 0.8508 (OUTLIER) cc_final: 0.6947 (t-90) REVERT: b 80 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8830 (tt) REVERT: b 96 LYS cc_start: 0.9487 (ttmm) cc_final: 0.8893 (mtmm) REVERT: b 101 ARG cc_start: 0.8340 (mmt90) cc_final: 0.7702 (mtt90) REVERT: b 133 ASN cc_start: 0.9034 (OUTLIER) cc_final: 0.8706 (p0) REVERT: b 144 GLU cc_start: 0.8660 (mt-10) cc_final: 0.7172 (mt-10) REVERT: b 180 MET cc_start: 0.8868 (mtp) cc_final: 0.7844 (mtp) REVERT: b 186 ASP cc_start: 0.8964 (m-30) cc_final: 0.8701 (m-30) REVERT: b 224 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.7418 (mtm) REVERT: b 268 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7438 (tmm-80) REVERT: c 39 ASP cc_start: 0.8855 (p0) cc_final: 0.8642 (p0) REVERT: c 49 GLN cc_start: 0.8961 (tt0) cc_final: 0.8670 (tp40) REVERT: c 88 GLU cc_start: 0.8633 (OUTLIER) cc_final: 0.8306 (pm20) REVERT: c 130 GLN cc_start: 0.8815 (mp10) cc_final: 0.8418 (mp10) REVERT: c 160 LYS cc_start: 0.9337 (mtmm) cc_final: 0.9125 (ttmm) REVERT: c 165 MET cc_start: 0.8954 (tmm) cc_final: 0.8686 (ttp) REVERT: d 1 MET cc_start: 0.7858 (ttp) cc_final: 0.6621 (ptm) REVERT: d 35 TYR cc_start: 0.9404 (t80) cc_final: 0.8851 (t80) REVERT: d 47 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8178 (mttp) REVERT: d 90 GLN cc_start: 0.8636 (pp30) cc_final: 0.8389 (pp30) REVERT: d 184 ASP cc_start: 0.9342 (m-30) cc_final: 0.9104 (m-30) REVERT: d 194 LYS cc_start: 0.9445 (tptp) cc_final: 0.9114 (tptt) REVERT: d 195 GLN cc_start: 0.9324 (mm-40) cc_final: 0.8902 (mm-40) REVERT: e 4 HIS cc_start: 0.9455 (t70) cc_final: 0.9227 (t-170) REVERT: e 22 ASN cc_start: 0.8899 (m-40) cc_final: 0.8516 (p0) REVERT: e 82 TYR cc_start: 0.8955 (t80) cc_final: 0.8318 (t80) REVERT: e 83 PRO cc_start: 0.9512 (Cg_exo) cc_final: 0.9121 (Cg_endo) REVERT: e 95 MET cc_start: 0.8736 (ttt) cc_final: 0.8453 (ttt) REVERT: e 112 ASP cc_start: 0.5400 (t0) cc_final: 0.5130 (t0) REVERT: f 41 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.8422 (mp0) REVERT: f 61 TRP cc_start: 0.8771 (t-100) cc_final: 0.8200 (t-100) REVERT: f 63 GLN cc_start: 0.8434 (mm-40) cc_final: 0.8084 (mm-40) REVERT: f 123 GLU cc_start: 0.8499 (tp30) cc_final: 0.8209 (tp30) REVERT: f 138 GLN cc_start: 0.8719 (OUTLIER) cc_final: 0.8503 (pp30) REVERT: f 151 ARG cc_start: 0.8864 (mtp85) cc_final: 0.8604 (mtp85) REVERT: f 176 LYS cc_start: 0.6730 (mptt) cc_final: 0.6306 (mtmm) REVERT: g 18 GLN cc_start: 0.9277 (pm20) cc_final: 0.8665 (pp30) REVERT: g 27 ARG cc_start: 0.9217 (ptt-90) cc_final: 0.8922 (ptt90) REVERT: g 28 ASN cc_start: 0.9056 (m110) cc_final: 0.8833 (m-40) REVERT: g 29 PHE cc_start: 0.9577 (t80) cc_final: 0.9325 (t80) REVERT: g 46 PHE cc_start: 0.9257 (m-10) cc_final: 0.9022 (m-80) REVERT: j 34 ARG cc_start: 0.9276 (mtp85) cc_final: 0.9040 (ttm-80) REVERT: j 52 ASP cc_start: 0.8436 (m-30) cc_final: 0.7883 (m-30) REVERT: j 75 TYR cc_start: 0.9069 (m-80) cc_final: 0.8641 (m-10) REVERT: j 98 GLU cc_start: 0.8760 (pm20) cc_final: 0.8435 (pp20) REVERT: j 108 MET cc_start: 0.9106 (OUTLIER) cc_final: 0.8852 (mmt) REVERT: k 20 MET cc_start: 0.9173 (tpp) cc_final: 0.8837 (tpp) REVERT: k 44 LYS cc_start: 0.9235 (mmmm) cc_final: 0.8775 (mmmm) REVERT: k 53 LYS cc_start: 0.9007 (mttt) cc_final: 0.8517 (mmtt) REVERT: k 59 LYS cc_start: 0.9385 (mtmm) cc_final: 0.9132 (mtmm) REVERT: k 66 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8660 (ttpt) REVERT: k 87 LEU cc_start: 0.9464 (OUTLIER) cc_final: 0.9252 (mm) REVERT: k 92 GLU cc_start: 0.9113 (tp30) cc_final: 0.8839 (mp0) REVERT: k 118 LEU cc_start: 0.9526 (OUTLIER) cc_final: 0.9048 (tt) REVERT: l 54 GLN cc_start: 0.9041 (tt0) cc_final: 0.8807 (tt0) REVERT: l 58 TYR cc_start: 0.8825 (p90) cc_final: 0.8290 (p90) REVERT: l 69 ARG cc_start: 0.8603 (mmm-85) cc_final: 0.7762 (mmm-85) REVERT: l 106 GLU cc_start: 0.9396 (tt0) cc_final: 0.8987 (tt0) REVERT: l 107 PHE cc_start: 0.9322 (m-80) cc_final: 0.7795 (m-80) REVERT: m 14 LYS cc_start: 0.9114 (ptpt) cc_final: 0.8763 (tptp) REVERT: m 68 PHE cc_start: 0.8184 (t80) cc_final: 0.7213 (t80) REVERT: m 70 ASP cc_start: 0.8935 (p0) cc_final: 0.8559 (p0) REVERT: m 105 MET cc_start: 0.9352 (tpt) cc_final: 0.8728 (tpt) REVERT: m 115 GLU cc_start: 0.9142 (tp30) cc_final: 0.8747 (tp30) REVERT: m 118 LYS cc_start: 0.9364 (ttmt) cc_final: 0.8911 (ttpp) REVERT: n 5 LYS cc_start: 0.9577 (mtpp) cc_final: 0.9286 (mtmm) REVERT: n 18 GLN cc_start: 0.9446 (tt0) cc_final: 0.9151 (tt0) REVERT: n 20 MET cc_start: 0.9277 (tmm) cc_final: 0.8962 (tmm) REVERT: n 40 LYS cc_start: 0.9321 (mttp) cc_final: 0.8861 (mttt) REVERT: n 46 ARG cc_start: 0.8851 (mtp180) cc_final: 0.8298 (ttm110) REVERT: n 49 GLU cc_start: 0.8554 (mt-10) cc_final: 0.7896 (mm-30) REVERT: n 72 ASP cc_start: 0.8173 (t70) cc_final: 0.7902 (t0) REVERT: n 74 GLU cc_start: 0.9240 (tm-30) cc_final: 0.9012 (tm-30) REVERT: n 75 ILE cc_start: 0.9486 (mm) cc_final: 0.9156 (mm) REVERT: n 114 GLU cc_start: 0.9070 (pt0) cc_final: 0.8562 (pt0) REVERT: o 15 ARG cc_start: 0.9340 (mtm180) cc_final: 0.9124 (mtp85) REVERT: o 31 THR cc_start: 0.7652 (OUTLIER) cc_final: 0.7232 (p) REVERT: o 98 GLN cc_start: 0.9212 (tp-100) cc_final: 0.8513 (tp-100) REVERT: p 42 PHE cc_start: 0.9170 (t80) cc_final: 0.8801 (t80) REVERT: p 55 HIS cc_start: 0.8993 (m-70) cc_final: 0.8047 (m-70) REVERT: p 97 TYR cc_start: 0.9167 (m-80) cc_final: 0.8536 (m-80) REVERT: q 27 ARG cc_start: 0.9351 (mtp85) cc_final: 0.8902 (mtm180) REVERT: q 30 VAL cc_start: 0.9346 (t) cc_final: 0.8973 (p) REVERT: q 48 ASP cc_start: 0.7910 (m-30) cc_final: 0.7586 (m-30) REVERT: q 58 GLN cc_start: 0.9126 (OUTLIER) cc_final: 0.8695 (mm-40) REVERT: q 60 TRP cc_start: 0.9252 (m-10) cc_final: 0.8855 (m-10) REVERT: r 11 GLN cc_start: 0.8913 (mp10) cc_final: 0.8675 (mp10) REVERT: r 24 LYS cc_start: 0.9631 (tttm) cc_final: 0.9380 (ptmm) REVERT: r 34 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7458 (mm-30) REVERT: r 45 GLU cc_start: 0.9087 (tp30) cc_final: 0.7961 (pp20) REVERT: r 78 ARG cc_start: 0.8952 (tpp80) cc_final: 0.8479 (tpp80) REVERT: r 84 ARG cc_start: 0.8417 (ttm110) cc_final: 0.8020 (ttm110) REVERT: r 86 GLN cc_start: 0.8551 (mp10) cc_final: 0.8323 (mp10) REVERT: r 87 GLN cc_start: 0.8551 (tm-30) cc_final: 0.7937 (tm-30) REVERT: s 52 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7729 (tm-30) REVERT: s 59 GLU cc_start: 0.9316 (tm-30) cc_final: 0.9088 (tm-30) REVERT: s 99 ARG cc_start: 0.8859 (mtt-85) cc_final: 0.8182 (mtt90) REVERT: t 24 MET cc_start: 0.9180 (tpp) cc_final: 0.8921 (mmm) REVERT: t 27 SER cc_start: 0.9170 (m) cc_final: 0.8880 (t) REVERT: t 48 GLN cc_start: 0.9504 (tt0) cc_final: 0.9230 (mt0) REVERT: t 56 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7626 (mt-10) REVERT: t 89 GLU cc_start: 0.8103 (pm20) cc_final: 0.7887 (pm20) REVERT: t 91 GLN cc_start: 0.7567 (pm20) cc_final: 0.6914 (pp30) REVERT: u 9 GLU cc_start: 0.8494 (pp20) cc_final: 0.8124 (pp20) REVERT: u 21 ARG cc_start: 0.8599 (mpp80) cc_final: 0.8161 (mtp85) REVERT: u 35 VAL cc_start: 0.8840 (OUTLIER) cc_final: 0.8627 (p) REVERT: u 42 LYS cc_start: 0.9637 (mttp) cc_final: 0.9417 (mmmt) REVERT: v 2 PHE cc_start: 0.8818 (m-80) cc_final: 0.7789 (m-80) REVERT: v 7 GLU cc_start: 0.9240 (mt-10) cc_final: 0.8750 (mp0) REVERT: v 12 GLN cc_start: 0.8085 (mm110) cc_final: 0.7340 (tp40) REVERT: v 20 LEU cc_start: 0.9385 (pp) cc_final: 0.9012 (tt) REVERT: v 25 LYS cc_start: 0.9678 (mttt) cc_final: 0.9352 (mmmm) REVERT: v 50 MET cc_start: 0.9017 (mtm) cc_final: 0.8667 (mtm) REVERT: v 56 PHE cc_start: 0.9229 (t80) cc_final: 0.8696 (t80) REVERT: v 87 GLN cc_start: 0.7514 (mm-40) cc_final: 0.7244 (mp10) REVERT: w 16 ARG cc_start: 0.9333 (mpt180) cc_final: 0.9086 (mpt90) REVERT: w 52 ASP cc_start: 0.9115 (t0) cc_final: 0.8828 (t0) REVERT: w 56 PHE cc_start: 0.9186 (p90) cc_final: 0.8833 (p90) REVERT: w 60 ASP cc_start: 0.7976 (m-30) cc_final: 0.7510 (m-30) REVERT: w 66 GLU cc_start: 0.8496 (tm-30) cc_final: 0.8145 (tm-30) REVERT: x 15 ASN cc_start: 0.8863 (m-40) cc_final: 0.8290 (m-40) REVERT: x 31 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.7594 (p0) REVERT: x 55 MET cc_start: 0.8826 (mmm) cc_final: 0.8613 (mmt) REVERT: y 23 ARG cc_start: 0.8779 (mmm160) cc_final: 0.8537 (mmm160) REVERT: y 31 GLN cc_start: 0.9239 (mt0) cc_final: 0.8726 (mt0) REVERT: y 44 LYS cc_start: 0.9307 (tttp) cc_final: 0.8868 (ttmm) REVERT: y 52 ARG cc_start: 0.8811 (mtt180) cc_final: 0.8509 (mtm180) REVERT: z 19 HIS cc_start: 0.8768 (m-70) cc_final: 0.8496 (m90) REVERT: z 55 LYS cc_start: 0.9311 (tppt) cc_final: 0.8629 (tptp) REVERT: B 36 LYS cc_start: 0.9140 (mtpp) cc_final: 0.8926 (mtmt) REVERT: B 47 TYR cc_start: 0.9217 (m-80) cc_final: 0.8862 (m-10) REVERT: C 8 ILE cc_start: 0.8860 (mm) cc_final: 0.8580 (mm) REVERT: C 25 ASN cc_start: 0.8622 (t0) cc_final: 0.8314 (t0) REVERT: C 31 GLU cc_start: 0.8751 (pt0) cc_final: 0.8307 (mp0) REVERT: C 32 LYS cc_start: 0.8694 (mmtt) cc_final: 0.7543 (mmmm) REVERT: C 39 ASP cc_start: 0.8080 (t70) cc_final: 0.7867 (t0) REVERT: D 4 THR cc_start: 0.9477 (p) cc_final: 0.9014 (t) REVERT: D 14 ARG cc_start: 0.9320 (mtt180) cc_final: 0.8759 (ttm170) REVERT: D 25 LYS cc_start: 0.8650 (tppt) cc_final: 0.8396 (tppt) REVERT: D 28 ARG cc_start: 0.9003 (mtm-85) cc_final: 0.8450 (mtm-85) REVERT: D 29 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8965 (mm-40) REVERT: E 39 ARG cc_start: 0.8904 (ptm-80) cc_final: 0.8692 (ptm-80) REVERT: E 44 ARG cc_start: 0.8820 (ttm-80) cc_final: 0.8128 (mtp85) REVERT: F 1 MET cc_start: 0.7826 (mpp) cc_final: 0.7434 (mpp) REVERT: F 36 ARG cc_start: 0.9093 (OUTLIER) cc_final: 0.8644 (ttt90) REVERT: G 8 MET cc_start: 0.8712 (mmm) cc_final: 0.8379 (mmm) REVERT: G 17 HIS cc_start: 0.8111 (m90) cc_final: 0.7708 (m90) REVERT: G 38 HIS cc_start: 0.9359 (m90) cc_final: 0.8857 (m90) REVERT: G 96 LEU cc_start: 0.9182 (tt) cc_final: 0.8921 (tt) REVERT: G 196 ASP cc_start: 0.8740 (t0) cc_final: 0.8400 (t0) REVERT: H 53 ARG cc_start: 0.8849 (mmt-90) cc_final: 0.8550 (mpt180) REVERT: H 138 GLN cc_start: 0.9212 (mt0) cc_final: 0.8774 (pp30) REVERT: H 151 GLU cc_start: 0.8379 (tp30) cc_final: 0.8132 (tp30) REVERT: I 62 ARG cc_start: 0.8109 (mmt90) cc_final: 0.7611 (mmp80) REVERT: I 73 ASN cc_start: 0.9641 (m110) cc_final: 0.9427 (m110) REVERT: I 75 TYR cc_start: 0.9287 (t80) cc_final: 0.8960 (t80) REVERT: I 123 MET cc_start: 0.8027 (ptm) cc_final: 0.7726 (ptp) REVERT: I 163 GLN cc_start: 0.7677 (mt0) cc_final: 0.7425 (mp10) REVERT: I 194 ILE cc_start: 0.8575 (OUTLIER) cc_final: 0.8281 (tt) REVERT: I 200 VAL cc_start: 0.8964 (m) cc_final: 0.8744 (p) REVERT: J 19 ARG cc_start: 0.8928 (ttm170) cc_final: 0.8204 (ttm-80) REVERT: J 61 LYS cc_start: 0.9467 (tttt) cc_final: 0.9257 (tttp) REVERT: J 76 ASN cc_start: 0.8348 (t0) cc_final: 0.8002 (m-40) REVERT: J 111 ARG cc_start: 0.8914 (ppt170) cc_final: 0.8630 (ttp80) REVERT: J 122 VAL cc_start: 0.8395 (p) cc_final: 0.8185 (p) REVERT: J 125 LYS cc_start: 0.8610 (tptt) cc_final: 0.8204 (tptm) REVERT: J 144 GLU cc_start: 0.8238 (mm-30) cc_final: 0.8036 (mm-30) REVERT: K 1 MET cc_start: 0.8377 (ptp) cc_final: 0.7985 (ppp) REVERT: K 4 TYR cc_start: 0.7243 (m-80) cc_final: 0.6409 (m-80) REVERT: K 5 GLU cc_start: 0.8010 (tp30) cc_final: 0.7678 (tp30) REVERT: K 14 GLN cc_start: 0.8787 (pm20) cc_final: 0.8584 (pm20) REVERT: K 24 ARG cc_start: 0.8648 (ptp-110) cc_final: 0.8420 (ptp-110) REVERT: K 35 LYS cc_start: 0.7609 (tttp) cc_final: 0.7209 (tttm) REVERT: K 73 GLU cc_start: 0.9588 (pp20) cc_final: 0.9331 (pp20) REVERT: K 79 ARG cc_start: 0.8448 (ttm110) cc_final: 0.8167 (ttm-80) REVERT: L 27 ASN cc_start: 0.8822 (m-40) cc_final: 0.8215 (t0) REVERT: L 52 ARG cc_start: 0.8722 (mtp180) cc_final: 0.8280 (ptp-170) REVERT: L 100 MET cc_start: 0.8596 (tmm) cc_final: 0.8291 (tpt) REVERT: L 102 TRP cc_start: 0.8905 (m-10) cc_final: 0.8488 (m-10) REVERT: M 38 VAL cc_start: 0.8462 (t) cc_final: 0.7936 (t) REVERT: M 42 GLU cc_start: 0.9202 (mm-30) cc_final: 0.8521 (mm-30) REVERT: M 44 PHE cc_start: 0.8849 (m-80) cc_final: 0.8301 (m-80) REVERT: N 56 MET cc_start: 0.8567 (tpt) cc_final: 0.8182 (tpt) REVERT: N 87 MET cc_start: 0.9517 (mmp) cc_final: 0.9067 (mpp) REVERT: O 47 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8657 (mm-30) REVERT: P 12 ARG cc_start: 0.7275 (mmt-90) cc_final: 0.6752 (mtt-85) REVERT: P 35 ASP cc_start: 0.9301 (m-30) cc_final: 0.8984 (m-30) REVERT: P 51 PHE cc_start: 0.6321 (m-80) cc_final: 0.5693 (m-80) REVERT: P 60 PHE cc_start: 0.8448 (t80) cc_final: 0.8247 (t80) REVERT: Q 14 LYS cc_start: 0.8433 (mttm) cc_final: 0.8190 (mttm) REVERT: R 65 GLU cc_start: 0.7769 (tt0) cc_final: 0.7315 (tt0) REVERT: R 67 ASP cc_start: 0.8997 (t70) cc_final: 0.8527 (t0) REVERT: R 74 MET cc_start: 0.8888 (mtp) cc_final: 0.8442 (mmm) REVERT: R 77 LYS cc_start: 0.9479 (mmpt) cc_final: 0.9199 (mmtp) REVERT: S 37 ASP cc_start: 0.7079 (t0) cc_final: 0.6785 (p0) REVERT: S 42 ASN cc_start: 0.8753 (t0) cc_final: 0.8274 (m-40) REVERT: S 97 LYS cc_start: 0.9050 (ttpt) cc_final: 0.8845 (ptmt) REVERT: T 46 LYS cc_start: 0.9189 (mtmt) cc_final: 0.8868 (pttt) REVERT: T 49 HIS cc_start: 0.8790 (m-70) cc_final: 0.8588 (m-70) REVERT: T 63 ARG cc_start: 0.8454 (mmm160) cc_final: 0.7914 (mmm160) REVERT: T 67 ASP cc_start: 0.9021 (m-30) cc_final: 0.8605 (m-30) REVERT: U 1 MET cc_start: 0.8448 (tpt) cc_final: 0.7767 (tpt) REVERT: U 13 LYS cc_start: 0.8958 (mptt) cc_final: 0.8753 (mmtt) REVERT: U 51 ARG cc_start: 0.8759 (ptm-80) cc_final: 0.8469 (tmm-80) REVERT: V 5 ARG cc_start: 0.7432 (tpp80) cc_final: 0.6855 (tpp80) REVERT: V 30 HIS cc_start: 0.8748 (t70) cc_final: 0.8032 (t-90) REVERT: V 79 GLU cc_start: 0.8347 (mm-30) cc_final: 0.8115 (mm-30) REVERT: W 51 GLN cc_start: 0.9611 (tp40) cc_final: 0.9075 (tt0) REVERT: W 52 ARG cc_start: 0.9468 (mtp85) cc_final: 0.8911 (mtm110) REVERT: W 53 GLN cc_start: 0.9287 (OUTLIER) cc_final: 0.9023 (pm20) REVERT: W 56 ARG cc_start: 0.9257 (mmt-90) cc_final: 0.8545 (tpp80) REVERT: X 60 PHE cc_start: 0.7061 (t80) cc_final: 0.6743 (t80) REVERT: Y 12 GLN cc_start: 0.8368 (mt0) cc_final: 0.7805 (tp-100) REVERT: Y 14 GLU cc_start: 0.8911 (tp30) cc_final: 0.8626 (tp30) REVERT: Y 23 ARG cc_start: 0.8751 (mmp80) cc_final: 0.8174 (mmp80) REVERT: Y 26 MET cc_start: 0.8926 (tpp) cc_final: 0.8461 (mmm) REVERT: Y 27 MET cc_start: 0.9299 (tmm) cc_final: 0.8626 (tmm) REVERT: Y 53 MET cc_start: 0.8957 (ptp) cc_final: 0.8196 (mtm) REVERT: Y 58 ASP cc_start: 0.9051 (t0) cc_final: 0.8421 (t0) REVERT: Y 77 ASN cc_start: 0.9238 (m-40) cc_final: 0.8956 (m-40) REVERT: Y 81 GLN cc_start: 0.9019 (mm-40) cc_final: 0.8741 (mm110) REVERT: Z 54 ARG cc_start: 0.7146 (ttt180) cc_final: 0.6697 (ttt180) REVERT: 8 108 THR cc_start: 0.6469 (OUTLIER) cc_final: 0.6119 (p) REVERT: 8 131 MET cc_start: 0.7084 (mtt) cc_final: 0.6792 (mtt) REVERT: 8 132 ARG cc_start: 0.8217 (tmt170) cc_final: 0.7995 (tmt170) outliers start: 278 outliers final: 197 residues processed: 1806 average time/residue: 1.3566 time to fit residues: 4135.5470 Evaluate side-chains 1826 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1609 time to evaluate : 6.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 57 HIS Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 133 ASN Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 268 ARG Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 86 GLU Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain f residue 138 GLN Chi-restraints excluded: chain f residue 163 TYR Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain F residue 36 ARG Chi-restraints excluded: chain G residue 14 HIS Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 123 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain 8 residue 69 VAL Chi-restraints excluded: chain 8 residue 108 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 912 optimal weight: 10.0000 chunk 694 optimal weight: 10.0000 chunk 479 optimal weight: 8.9990 chunk 102 optimal weight: 8.9990 chunk 440 optimal weight: 9.9990 chunk 620 optimal weight: 10.0000 chunk 926 optimal weight: 10.0000 chunk 981 optimal weight: 10.0000 chunk 484 optimal weight: 0.0670 chunk 878 optimal weight: 10.0000 chunk 264 optimal weight: 6.9990 overall best weight: 7.0126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 44 ASN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN c 167 ASN d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 136 GLN e 36 ASN ** f 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 43 ASN ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 40 ASN ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 6 GLN F 35 GLN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN L 129 ASN ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 75 GLN N 36 GLN ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 90 HIS ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 47 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.3014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 157397 Z= 0.315 Angle : 0.691 13.986 235579 Z= 0.350 Chirality : 0.038 0.342 30117 Planarity : 0.005 0.065 12555 Dihedral : 23.978 175.115 79027 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 26.60 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.81 % Favored : 90.01 % Rotamer: Outliers : 6.44 % Allowed : 24.72 % Favored : 68.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.84 (0.10), residues: 5637 helix: -0.78 (0.12), residues: 1704 sheet: -2.27 (0.15), residues: 991 loop : -2.46 (0.11), residues: 2942 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP t 80 HIS 0.013 0.002 HIS j 80 PHE 0.037 0.002 PHE q 78 TYR 0.028 0.002 TYR f 93 ARG 0.009 0.001 ARG P 97 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1999 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1697 time to evaluate : 6.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 80 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8851 (tt) REVERT: b 96 LYS cc_start: 0.9434 (ttmm) cc_final: 0.8968 (ptmt) REVERT: b 101 ARG cc_start: 0.8357 (mmt90) cc_final: 0.7740 (mtt90) REVERT: b 144 GLU cc_start: 0.8566 (mt-10) cc_final: 0.7060 (mt-10) REVERT: b 180 MET cc_start: 0.8860 (mtp) cc_final: 0.8548 (mtp) REVERT: b 268 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.7674 (tmm-80) REVERT: c 39 ASP cc_start: 0.8831 (p0) cc_final: 0.8578 (p0) REVERT: c 49 GLN cc_start: 0.8919 (tt0) cc_final: 0.8672 (tp40) REVERT: c 88 GLU cc_start: 0.8588 (OUTLIER) cc_final: 0.8261 (pm20) REVERT: c 130 GLN cc_start: 0.8832 (mp10) cc_final: 0.8439 (mp10) REVERT: c 201 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8738 (mt) REVERT: d 35 TYR cc_start: 0.9408 (t80) cc_final: 0.8870 (t80) REVERT: d 47 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8363 (mttm) REVERT: d 78 TRP cc_start: 0.9131 (m100) cc_final: 0.8509 (m100) REVERT: d 90 GLN cc_start: 0.8626 (pp30) cc_final: 0.8029 (pp30) REVERT: d 184 ASP cc_start: 0.9314 (m-30) cc_final: 0.9074 (m-30) REVERT: d 194 LYS cc_start: 0.9432 (tptp) cc_final: 0.9077 (tptt) REVERT: d 195 GLN cc_start: 0.9363 (mm-40) cc_final: 0.8872 (mm-40) REVERT: e 4 HIS cc_start: 0.9466 (t70) cc_final: 0.9240 (t-170) REVERT: e 22 ASN cc_start: 0.8884 (m-40) cc_final: 0.8539 (p0) REVERT: e 80 GLN cc_start: 0.8625 (tp-100) cc_final: 0.8409 (tp40) REVERT: e 82 TYR cc_start: 0.8986 (t80) cc_final: 0.8379 (t80) REVERT: e 83 PRO cc_start: 0.9506 (Cg_exo) cc_final: 0.9265 (Cg_endo) REVERT: e 95 MET cc_start: 0.8761 (ttt) cc_final: 0.8458 (ttt) REVERT: f 41 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.8365 (mp0) REVERT: f 61 TRP cc_start: 0.8795 (t-100) cc_final: 0.8154 (t-100) REVERT: f 63 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8090 (mm-40) REVERT: f 93 TYR cc_start: 0.7222 (m-10) cc_final: 0.6800 (m-80) REVERT: f 115 GLN cc_start: 0.9026 (tm-30) cc_final: 0.8814 (tp-100) REVERT: f 123 GLU cc_start: 0.8657 (tp30) cc_final: 0.8331 (tp30) REVERT: f 151 ARG cc_start: 0.8810 (mtp85) cc_final: 0.8426 (mmm160) REVERT: f 176 LYS cc_start: 0.6517 (mptt) cc_final: 0.6238 (mtmm) REVERT: g 18 GLN cc_start: 0.9261 (pm20) cc_final: 0.8640 (pp30) REVERT: g 27 ARG cc_start: 0.9264 (ptt-90) cc_final: 0.9005 (ptt90) REVERT: g 51 ARG cc_start: 0.8806 (mtt180) cc_final: 0.8296 (mpp80) REVERT: j 34 ARG cc_start: 0.9321 (mtp85) cc_final: 0.8950 (ttm-80) REVERT: j 52 ASP cc_start: 0.8468 (m-30) cc_final: 0.8017 (m-30) REVERT: j 56 VAL cc_start: 0.9199 (t) cc_final: 0.8916 (p) REVERT: j 75 TYR cc_start: 0.9089 (m-80) cc_final: 0.8659 (m-10) REVERT: j 91 GLU cc_start: 0.7654 (OUTLIER) cc_final: 0.7284 (tm-30) REVERT: j 108 MET cc_start: 0.9052 (OUTLIER) cc_final: 0.8651 (mmt) REVERT: j 136 GLN cc_start: 0.8878 (tm-30) cc_final: 0.8648 (pp30) REVERT: k 5 GLN cc_start: 0.9167 (mm-40) cc_final: 0.8929 (tp-100) REVERT: k 20 MET cc_start: 0.9093 (tpp) cc_final: 0.8799 (mmm) REVERT: k 40 LYS cc_start: 0.9191 (tptm) cc_final: 0.8585 (tttt) REVERT: k 44 LYS cc_start: 0.9214 (mmmm) cc_final: 0.8820 (mmmm) REVERT: k 53 LYS cc_start: 0.9071 (mttt) cc_final: 0.8651 (mmtt) REVERT: k 59 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9074 (mtmm) REVERT: k 66 LYS cc_start: 0.9032 (mtpt) cc_final: 0.8618 (ttpt) REVERT: k 87 LEU cc_start: 0.9489 (OUTLIER) cc_final: 0.9231 (mm) REVERT: k 92 GLU cc_start: 0.9106 (tp30) cc_final: 0.8834 (mp0) REVERT: k 118 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9321 (tt) REVERT: l 54 GLN cc_start: 0.8977 (tt0) cc_final: 0.8741 (tt0) REVERT: l 58 TYR cc_start: 0.8771 (p90) cc_final: 0.8251 (p90) REVERT: l 69 ARG cc_start: 0.8530 (mmm-85) cc_final: 0.7694 (mmm-85) REVERT: l 106 GLU cc_start: 0.9401 (tt0) cc_final: 0.8972 (tt0) REVERT: l 107 PHE cc_start: 0.9320 (m-80) cc_final: 0.7789 (m-80) REVERT: m 14 LYS cc_start: 0.9025 (ptpt) cc_final: 0.8684 (tptt) REVERT: m 68 PHE cc_start: 0.8215 (t80) cc_final: 0.7184 (t80) REVERT: m 70 ASP cc_start: 0.8955 (p0) cc_final: 0.8596 (p0) REVERT: m 82 MET cc_start: 0.9354 (mmp) cc_final: 0.9111 (mmt) REVERT: m 105 MET cc_start: 0.9336 (tpt) cc_final: 0.8881 (tpt) REVERT: m 118 LYS cc_start: 0.9369 (ttmt) cc_final: 0.9000 (tptp) REVERT: n 10 LEU cc_start: 0.8662 (mt) cc_final: 0.8361 (mp) REVERT: n 18 GLN cc_start: 0.9433 (tt0) cc_final: 0.9131 (tt0) REVERT: n 20 MET cc_start: 0.9299 (tmm) cc_final: 0.9042 (tmm) REVERT: n 49 GLU cc_start: 0.8523 (mt-10) cc_final: 0.7808 (mm-30) REVERT: n 72 ASP cc_start: 0.8181 (t70) cc_final: 0.7911 (t0) REVERT: n 74 GLU cc_start: 0.9263 (tm-30) cc_final: 0.9029 (tm-30) REVERT: n 75 ILE cc_start: 0.9491 (mm) cc_final: 0.9142 (mm) REVERT: n 114 GLU cc_start: 0.8969 (pt0) cc_final: 0.8728 (pt0) REVERT: o 31 THR cc_start: 0.7703 (m) cc_final: 0.7259 (p) REVERT: o 98 GLN cc_start: 0.9219 (tp-100) cc_final: 0.8550 (tp-100) REVERT: p 55 HIS cc_start: 0.8968 (m-70) cc_final: 0.8091 (m-70) REVERT: p 97 TYR cc_start: 0.9172 (m-80) cc_final: 0.8563 (m-80) REVERT: q 27 ARG cc_start: 0.9331 (mtp85) cc_final: 0.8845 (mtm180) REVERT: q 30 VAL cc_start: 0.9285 (t) cc_final: 0.8931 (p) REVERT: q 36 GLN cc_start: 0.8907 (mt0) cc_final: 0.8654 (mt0) REVERT: q 48 ASP cc_start: 0.7859 (m-30) cc_final: 0.7576 (m-30) REVERT: q 58 GLN cc_start: 0.9124 (OUTLIER) cc_final: 0.8809 (mm-40) REVERT: q 60 TRP cc_start: 0.9240 (m-10) cc_final: 0.8874 (m-10) REVERT: r 11 GLN cc_start: 0.8961 (mp10) cc_final: 0.8491 (mp10) REVERT: r 24 LYS cc_start: 0.9635 (tttm) cc_final: 0.9341 (ptmm) REVERT: r 34 GLU cc_start: 0.7875 (mm-30) cc_final: 0.6593 (mm-30) REVERT: r 45 GLU cc_start: 0.9065 (tp30) cc_final: 0.7986 (pp20) REVERT: r 60 LYS cc_start: 0.9426 (mttp) cc_final: 0.8824 (mmmm) REVERT: r 80 ARG cc_start: 0.9143 (mtm-85) cc_final: 0.8647 (mtm-85) REVERT: r 84 ARG cc_start: 0.8353 (ttm110) cc_final: 0.7877 (ttm110) REVERT: r 86 GLN cc_start: 0.8544 (mp10) cc_final: 0.8340 (mp10) REVERT: r 87 GLN cc_start: 0.8531 (tm-30) cc_final: 0.8232 (tm-30) REVERT: s 18 ARG cc_start: 0.9266 (ptp90) cc_final: 0.8725 (ptp90) REVERT: s 31 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8895 (tm-30) REVERT: s 52 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7522 (tm-30) REVERT: s 99 ARG cc_start: 0.8830 (mtt-85) cc_final: 0.8201 (mtt90) REVERT: t 27 SER cc_start: 0.9164 (m) cc_final: 0.8923 (t) REVERT: t 56 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7389 (mt-10) REVERT: t 89 GLU cc_start: 0.8078 (pm20) cc_final: 0.7866 (pm20) REVERT: t 91 GLN cc_start: 0.7480 (pm20) cc_final: 0.6828 (pp30) REVERT: u 9 GLU cc_start: 0.8695 (pp20) cc_final: 0.8389 (pp20) REVERT: u 35 VAL cc_start: 0.8919 (OUTLIER) cc_final: 0.8707 (p) REVERT: u 42 LYS cc_start: 0.9695 (mttp) cc_final: 0.9444 (mtpt) REVERT: v 2 PHE cc_start: 0.8819 (m-80) cc_final: 0.8140 (m-80) REVERT: v 7 GLU cc_start: 0.9245 (mt-10) cc_final: 0.8751 (mp0) REVERT: v 12 GLN cc_start: 0.8140 (mm110) cc_final: 0.7317 (tp40) REVERT: v 20 LEU cc_start: 0.9350 (pp) cc_final: 0.8973 (tt) REVERT: v 25 LYS cc_start: 0.9661 (mttt) cc_final: 0.9346 (mmmm) REVERT: v 50 MET cc_start: 0.9025 (mtm) cc_final: 0.8648 (mtm) REVERT: v 55 GLU cc_start: 0.8837 (pm20) cc_final: 0.8619 (pm20) REVERT: v 56 PHE cc_start: 0.9444 (t80) cc_final: 0.9046 (t80) REVERT: v 75 GLN cc_start: 0.8532 (tp40) cc_final: 0.7936 (tt0) REVERT: w 31 SER cc_start: 0.8911 (m) cc_final: 0.8666 (p) REVERT: w 35 ARG cc_start: 0.7716 (tpp-160) cc_final: 0.7498 (ttm170) REVERT: w 51 ARG cc_start: 0.9184 (ptm-80) cc_final: 0.8820 (ptm-80) REVERT: w 52 ASP cc_start: 0.9106 (t0) cc_final: 0.8847 (t0) REVERT: w 56 PHE cc_start: 0.9173 (p90) cc_final: 0.8844 (p90) REVERT: w 66 GLU cc_start: 0.8548 (tm-30) cc_final: 0.8146 (tm-30) REVERT: w 73 ARG cc_start: 0.8152 (ttm110) cc_final: 0.7673 (mtp85) REVERT: x 15 ASN cc_start: 0.8955 (m-40) cc_final: 0.8366 (m-40) REVERT: x 25 LYS cc_start: 0.8949 (mtpt) cc_final: 0.8748 (mtmt) REVERT: x 75 GLU cc_start: 0.9104 (mp0) cc_final: 0.8821 (mp0) REVERT: y 23 ARG cc_start: 0.8766 (mmm160) cc_final: 0.8566 (mmm160) REVERT: y 44 LYS cc_start: 0.9275 (tttp) cc_final: 0.8818 (ttmm) REVERT: y 52 ARG cc_start: 0.8812 (mtt180) cc_final: 0.8503 (mtm180) REVERT: y 57 LEU cc_start: 0.9641 (pp) cc_final: 0.9340 (tt) REVERT: z 19 HIS cc_start: 0.8744 (m-70) cc_final: 0.8453 (m90) REVERT: z 55 LYS cc_start: 0.9301 (tppt) cc_final: 0.8585 (tptp) REVERT: B 9 ARG cc_start: 0.8531 (mtt90) cc_final: 0.8211 (mtt90) REVERT: B 47 TYR cc_start: 0.9228 (m-80) cc_final: 0.8950 (m-10) REVERT: C 25 ASN cc_start: 0.8498 (t0) cc_final: 0.8264 (t0) REVERT: C 31 GLU cc_start: 0.8774 (pt0) cc_final: 0.8318 (mp0) REVERT: C 49 LYS cc_start: 0.8218 (mtmt) cc_final: 0.7862 (mppt) REVERT: D 4 THR cc_start: 0.9459 (p) cc_final: 0.9061 (t) REVERT: D 14 ARG cc_start: 0.9304 (mtt180) cc_final: 0.8514 (ttm170) REVERT: D 25 LYS cc_start: 0.8612 (tppt) cc_final: 0.8398 (tppt) REVERT: D 28 ARG cc_start: 0.8982 (mtm-85) cc_final: 0.8427 (mtm-85) REVERT: E 39 ARG cc_start: 0.8881 (ptm-80) cc_final: 0.8552 (ptm-80) REVERT: E 44 ARG cc_start: 0.8842 (ttm-80) cc_final: 0.8078 (mtp85) REVERT: F 1 MET cc_start: 0.7733 (mpp) cc_final: 0.7325 (mpp) REVERT: F 36 ARG cc_start: 0.9074 (OUTLIER) cc_final: 0.8757 (ttt90) REVERT: G 8 MET cc_start: 0.8823 (mmm) cc_final: 0.8600 (mmm) REVERT: G 17 HIS cc_start: 0.8168 (m90) cc_final: 0.7758 (m90) REVERT: G 22 TRP cc_start: 0.8016 (p-90) cc_final: 0.7782 (p-90) REVERT: G 38 HIS cc_start: 0.9355 (m90) cc_final: 0.8852 (m90) REVERT: G 90 PHE cc_start: 0.7846 (p90) cc_final: 0.7141 (p90) REVERT: G 96 LEU cc_start: 0.9227 (tt) cc_final: 0.9026 (tt) REVERT: G 196 ASP cc_start: 0.8701 (t0) cc_final: 0.8401 (t70) REVERT: H 53 ARG cc_start: 0.8779 (mmt-90) cc_final: 0.8508 (mpt180) REVERT: H 138 GLN cc_start: 0.9180 (mt0) cc_final: 0.8906 (pm20) REVERT: H 151 GLU cc_start: 0.8539 (tp30) cc_final: 0.8292 (tp30) REVERT: I 62 ARG cc_start: 0.7938 (mmt90) cc_final: 0.7676 (mpt-90) REVERT: I 70 GLN cc_start: 0.9424 (tp40) cc_final: 0.9081 (mm-40) REVERT: I 73 ASN cc_start: 0.9621 (m110) cc_final: 0.9241 (m110) REVERT: I 75 TYR cc_start: 0.9333 (t80) cc_final: 0.8915 (t80) REVERT: I 123 MET cc_start: 0.7983 (ptm) cc_final: 0.7691 (ptp) REVERT: I 200 VAL cc_start: 0.8957 (m) cc_final: 0.8686 (p) REVERT: J 61 LYS cc_start: 0.9471 (tttt) cc_final: 0.9250 (ttmm) REVERT: J 70 MET cc_start: 0.9139 (OUTLIER) cc_final: 0.8853 (ptm) REVERT: J 76 ASN cc_start: 0.8480 (t0) cc_final: 0.8167 (m-40) REVERT: J 104 ILE cc_start: 0.8621 (pt) cc_final: 0.8407 (pp) REVERT: J 111 ARG cc_start: 0.8949 (ppt170) cc_final: 0.8411 (ttp80) REVERT: J 122 VAL cc_start: 0.8402 (p) cc_final: 0.8175 (p) REVERT: J 125 LYS cc_start: 0.8449 (tptt) cc_final: 0.8214 (tptm) REVERT: K 1 MET cc_start: 0.8427 (ptp) cc_final: 0.8020 (ppp) REVERT: K 4 TYR cc_start: 0.7236 (m-80) cc_final: 0.6495 (m-80) REVERT: K 5 GLU cc_start: 0.7911 (tp30) cc_final: 0.7639 (tp30) REVERT: K 14 GLN cc_start: 0.8802 (pm20) cc_final: 0.8594 (pm20) REVERT: K 35 LYS cc_start: 0.7631 (tttp) cc_final: 0.7402 (tttm) REVERT: K 46 GLN cc_start: 0.8506 (pp30) cc_final: 0.8269 (tm-30) REVERT: K 73 GLU cc_start: 0.9601 (pp20) cc_final: 0.9282 (pp20) REVERT: K 79 ARG cc_start: 0.8421 (ttm110) cc_final: 0.8092 (ttm-80) REVERT: L 27 ASN cc_start: 0.8792 (m-40) cc_final: 0.8272 (t0) REVERT: L 29 LEU cc_start: 0.8792 (mm) cc_final: 0.8342 (mm) REVERT: L 52 ARG cc_start: 0.8722 (mtp180) cc_final: 0.8365 (ptp-170) REVERT: L 102 TRP cc_start: 0.8876 (m-10) cc_final: 0.8439 (m-10) REVERT: M 42 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8468 (mm-30) REVERT: M 44 PHE cc_start: 0.8892 (m-80) cc_final: 0.8395 (m-80) REVERT: M 75 GLN cc_start: 0.9066 (pt0) cc_final: 0.8745 (pm20) REVERT: M 128 VAL cc_start: 0.9018 (t) cc_final: 0.8707 (t) REVERT: N 56 MET cc_start: 0.8495 (tpt) cc_final: 0.8265 (tpt) REVERT: N 87 MET cc_start: 0.9499 (mmp) cc_final: 0.9138 (mpp) REVERT: O 15 HIS cc_start: 0.8349 (OUTLIER) cc_final: 0.8010 (m90) REVERT: O 47 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8437 (mm-30) REVERT: P 12 ARG cc_start: 0.7355 (mmt-90) cc_final: 0.6833 (mtt-85) REVERT: P 35 ASP cc_start: 0.9291 (m-30) cc_final: 0.8987 (m-30) REVERT: P 51 PHE cc_start: 0.6359 (m-80) cc_final: 0.6091 (m-80) REVERT: Q 14 LYS cc_start: 0.8497 (mttm) cc_final: 0.8238 (mttm) REVERT: R 67 ASP cc_start: 0.9055 (t70) cc_final: 0.8576 (t70) REVERT: S 26 LEU cc_start: 0.8984 (tp) cc_final: 0.8738 (tp) REVERT: S 37 ASP cc_start: 0.7083 (t0) cc_final: 0.6812 (p0) REVERT: S 42 ASN cc_start: 0.8741 (t0) cc_final: 0.8370 (m-40) REVERT: T 46 LYS cc_start: 0.9145 (mtmt) cc_final: 0.8833 (pttt) REVERT: T 63 ARG cc_start: 0.8570 (mmm160) cc_final: 0.7958 (mmm160) REVERT: T 67 ASP cc_start: 0.9113 (m-30) cc_final: 0.8505 (m-30) REVERT: T 83 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8408 (ppt170) REVERT: U 1 MET cc_start: 0.8396 (tpt) cc_final: 0.7146 (tpt) REVERT: U 51 ARG cc_start: 0.8755 (ptm-80) cc_final: 0.8452 (tmm-80) REVERT: V 5 ARG cc_start: 0.7437 (tpp80) cc_final: 0.6682 (tpp80) REVERT: V 30 HIS cc_start: 0.8675 (t70) cc_final: 0.8140 (t-90) REVERT: V 79 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8087 (mm-30) REVERT: W 52 ARG cc_start: 0.9423 (mtp85) cc_final: 0.8958 (mtm110) REVERT: W 56 ARG cc_start: 0.9251 (mmt-90) cc_final: 0.8723 (tpp-160) REVERT: W 60 ARG cc_start: 0.8989 (mtt180) cc_final: 0.8511 (mtt-85) REVERT: Y 12 GLN cc_start: 0.8404 (mt0) cc_final: 0.8032 (tp-100) REVERT: Y 23 ARG cc_start: 0.8728 (mmp80) cc_final: 0.8145 (mmp80) REVERT: Y 26 MET cc_start: 0.8999 (tpp) cc_final: 0.8701 (mmt) REVERT: Y 27 MET cc_start: 0.9378 (tmm) cc_final: 0.8765 (tmm) REVERT: Y 53 MET cc_start: 0.9027 (ptp) cc_final: 0.8237 (mtm) REVERT: Y 58 ASP cc_start: 0.8981 (t0) cc_final: 0.8474 (t0) REVERT: Y 70 LYS cc_start: 0.7478 (OUTLIER) cc_final: 0.7254 (ttmm) REVERT: Y 77 ASN cc_start: 0.9225 (m-40) cc_final: 0.8986 (m-40) REVERT: Y 81 GLN cc_start: 0.8969 (mm-40) cc_final: 0.8689 (mm110) REVERT: Z 54 ARG cc_start: 0.7171 (ttt180) cc_final: 0.6927 (ttt180) REVERT: 8 83 ASN cc_start: 0.5722 (m-40) cc_final: 0.4711 (m-40) REVERT: 8 108 THR cc_start: 0.6630 (m) cc_final: 0.6308 (p) REVERT: 8 131 MET cc_start: 0.7201 (mtt) cc_final: 0.6868 (mtt) outliers start: 302 outliers final: 227 residues processed: 1834 average time/residue: 1.3208 time to fit residues: 4103.2411 Evaluate side-chains 1846 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1600 time to evaluate : 6.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 268 ARG Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 100 ASN Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain f residue 163 TYR Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 6 GLN Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain F residue 36 ARG Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 123 LEU Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 70 MET Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 36 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 70 LYS Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 817 optimal weight: 10.0000 chunk 556 optimal weight: 20.0000 chunk 14 optimal weight: 9.9990 chunk 730 optimal weight: 10.0000 chunk 404 optimal weight: 7.9990 chunk 837 optimal weight: 20.0000 chunk 678 optimal weight: 20.0000 chunk 1 optimal weight: 6.9990 chunk 500 optimal weight: 10.0000 chunk 880 optimal weight: 20.0000 chunk 247 optimal weight: 7.9990 overall best weight: 8.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 44 ASN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 242 HIS c 167 ASN d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 136 GLN ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 5 ASN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN I 53 GLN ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 67 ASN ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 90 HIS ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.3376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 157397 Z= 0.378 Angle : 0.744 13.637 235579 Z= 0.376 Chirality : 0.040 0.464 30117 Planarity : 0.005 0.066 12555 Dihedral : 24.120 176.613 79027 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 31.80 Ramachandran Plot: Outliers : 0.18 % Allowed : 12.21 % Favored : 87.62 % Rotamer: Outliers : 7.46 % Allowed : 25.81 % Favored : 66.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.86 (0.10), residues: 5637 helix: -0.84 (0.12), residues: 1711 sheet: -2.23 (0.15), residues: 960 loop : -2.46 (0.11), residues: 2966 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP t 80 HIS 0.011 0.002 HIS j 80 PHE 0.031 0.002 PHE G 89 TYR 0.025 0.002 TYR 8 77 ARG 0.008 0.001 ARG T 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1995 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1645 time to evaluate : 5.570 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 HIS cc_start: 0.8528 (OUTLIER) cc_final: 0.7032 (t-90) REVERT: b 80 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8862 (tt) REVERT: b 101 ARG cc_start: 0.8371 (mmt90) cc_final: 0.7760 (mtt90) REVERT: b 180 MET cc_start: 0.8894 (mtp) cc_final: 0.8618 (mtp) REVERT: b 268 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7691 (tmm-80) REVERT: c 39 ASP cc_start: 0.8832 (p0) cc_final: 0.8585 (p0) REVERT: c 49 GLN cc_start: 0.8994 (tt0) cc_final: 0.8691 (tp40) REVERT: c 88 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8260 (pm20) REVERT: c 130 GLN cc_start: 0.8885 (mp10) cc_final: 0.8490 (mp10) REVERT: d 1 MET cc_start: 0.7250 (ttp) cc_final: 0.7040 (ptm) REVERT: d 47 LYS cc_start: 0.8644 (OUTLIER) cc_final: 0.8192 (mttp) REVERT: d 51 GLU cc_start: 0.8942 (mp0) cc_final: 0.8688 (mp0) REVERT: d 61 ARG cc_start: 0.8694 (ttp80) cc_final: 0.8419 (ttp80) REVERT: d 78 TRP cc_start: 0.9161 (m100) cc_final: 0.8546 (m100) REVERT: d 90 GLN cc_start: 0.8671 (pp30) cc_final: 0.8322 (pp30) REVERT: d 184 ASP cc_start: 0.9300 (m-30) cc_final: 0.9037 (m-30) REVERT: d 194 LYS cc_start: 0.9424 (tptp) cc_final: 0.9058 (tptt) REVERT: d 195 GLN cc_start: 0.9388 (mm-40) cc_final: 0.8888 (mm-40) REVERT: e 4 HIS cc_start: 0.9461 (t70) cc_final: 0.9240 (t-170) REVERT: e 21 TYR cc_start: 0.6378 (m-10) cc_final: 0.6083 (m-80) REVERT: e 22 ASN cc_start: 0.8877 (m-40) cc_final: 0.8572 (p0) REVERT: e 82 TYR cc_start: 0.8953 (t80) cc_final: 0.8368 (t80) REVERT: e 83 PRO cc_start: 0.9506 (Cg_exo) cc_final: 0.9274 (Cg_endo) REVERT: e 95 MET cc_start: 0.8756 (ttt) cc_final: 0.8449 (ttt) REVERT: f 41 GLU cc_start: 0.8662 (OUTLIER) cc_final: 0.8342 (mp0) REVERT: f 61 TRP cc_start: 0.8857 (OUTLIER) cc_final: 0.8136 (t-100) REVERT: f 63 GLN cc_start: 0.8439 (mm-40) cc_final: 0.8075 (mm-40) REVERT: f 93 TYR cc_start: 0.7131 (m-10) cc_final: 0.6916 (m-80) REVERT: f 123 GLU cc_start: 0.8619 (tp30) cc_final: 0.8265 (tp30) REVERT: f 151 ARG cc_start: 0.8878 (mtp85) cc_final: 0.8408 (mmm160) REVERT: g 18 GLN cc_start: 0.9277 (pm20) cc_final: 0.8580 (pp30) REVERT: g 27 ARG cc_start: 0.9422 (ptt-90) cc_final: 0.9123 (ptt90) REVERT: g 46 PHE cc_start: 0.9150 (m-80) cc_final: 0.8817 (m-80) REVERT: j 34 ARG cc_start: 0.9355 (mtp85) cc_final: 0.8970 (ttm-80) REVERT: j 52 ASP cc_start: 0.8535 (m-30) cc_final: 0.7877 (m-30) REVERT: j 53 TYR cc_start: 0.8975 (m-80) cc_final: 0.8678 (m-80) REVERT: j 75 TYR cc_start: 0.9099 (m-80) cc_final: 0.8647 (m-10) REVERT: j 91 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7334 (tm-30) REVERT: j 99 ARG cc_start: 0.9049 (mmm-85) cc_final: 0.8485 (mmm160) REVERT: j 108 MET cc_start: 0.9046 (OUTLIER) cc_final: 0.8638 (mmt) REVERT: k 1 MET cc_start: 0.8193 (ppp) cc_final: 0.7686 (ppp) REVERT: k 20 MET cc_start: 0.9030 (tpp) cc_final: 0.8733 (tpp) REVERT: k 44 LYS cc_start: 0.9208 (mmmm) cc_final: 0.8906 (mmtm) REVERT: k 53 LYS cc_start: 0.9086 (mttt) cc_final: 0.8677 (mmtt) REVERT: k 59 LYS cc_start: 0.9417 (OUTLIER) cc_final: 0.9107 (mtmm) REVERT: k 66 LYS cc_start: 0.9006 (mtpt) cc_final: 0.8604 (ttpt) REVERT: k 87 LEU cc_start: 0.9504 (mm) cc_final: 0.9261 (mm) REVERT: k 92 GLU cc_start: 0.9121 (tp30) cc_final: 0.8773 (mp0) REVERT: k 118 LEU cc_start: 0.9534 (OUTLIER) cc_final: 0.9328 (tp) REVERT: l 54 GLN cc_start: 0.8988 (tt0) cc_final: 0.8728 (tt0) REVERT: l 58 TYR cc_start: 0.8832 (p90) cc_final: 0.8281 (p90) REVERT: l 69 ARG cc_start: 0.8528 (mmm-85) cc_final: 0.7715 (mmm-85) REVERT: l 106 GLU cc_start: 0.9455 (tt0) cc_final: 0.9035 (tt0) REVERT: l 107 PHE cc_start: 0.9339 (m-80) cc_final: 0.7875 (m-80) REVERT: m 14 LYS cc_start: 0.8992 (ptpt) cc_final: 0.8681 (tptp) REVERT: m 68 PHE cc_start: 0.8170 (t80) cc_final: 0.7180 (t80) REVERT: m 70 ASP cc_start: 0.8945 (p0) cc_final: 0.8574 (p0) REVERT: m 105 MET cc_start: 0.9411 (tpt) cc_final: 0.8909 (tpt) REVERT: m 115 GLU cc_start: 0.9159 (tp30) cc_final: 0.8879 (tp30) REVERT: m 118 LYS cc_start: 0.9391 (ttmt) cc_final: 0.8970 (ttpp) REVERT: n 5 LYS cc_start: 0.9624 (mtpp) cc_final: 0.9313 (mtmm) REVERT: n 18 GLN cc_start: 0.9459 (tt0) cc_final: 0.9227 (tt0) REVERT: n 20 MET cc_start: 0.9320 (tmm) cc_final: 0.8933 (tmm) REVERT: n 40 LYS cc_start: 0.9228 (mttp) cc_final: 0.8735 (mttp) REVERT: o 31 THR cc_start: 0.7720 (m) cc_final: 0.7097 (p) REVERT: o 43 ASN cc_start: 0.9397 (OUTLIER) cc_final: 0.8844 (p0) REVERT: o 68 LYS cc_start: 0.8906 (mptt) cc_final: 0.8704 (mptt) REVERT: o 98 GLN cc_start: 0.9203 (tp-100) cc_final: 0.8538 (tp-100) REVERT: p 55 HIS cc_start: 0.8998 (m-70) cc_final: 0.8125 (m-70) REVERT: p 93 LYS cc_start: 0.9392 (tppt) cc_final: 0.8992 (tppt) REVERT: p 97 TYR cc_start: 0.9206 (m-80) cc_final: 0.8542 (m-80) REVERT: q 27 ARG cc_start: 0.9328 (mtp85) cc_final: 0.8855 (mtm180) REVERT: q 30 VAL cc_start: 0.9270 (t) cc_final: 0.8928 (p) REVERT: q 48 ASP cc_start: 0.7927 (m-30) cc_final: 0.7661 (m-30) REVERT: q 58 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8806 (mm-40) REVERT: q 60 TRP cc_start: 0.9250 (m-10) cc_final: 0.8925 (m-10) REVERT: q 105 PHE cc_start: 0.9657 (t80) cc_final: 0.9403 (t80) REVERT: r 11 GLN cc_start: 0.9035 (mp10) cc_final: 0.8509 (mp10) REVERT: r 24 LYS cc_start: 0.9653 (tttm) cc_final: 0.9336 (ptmm) REVERT: r 34 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7470 (mm-30) REVERT: r 45 GLU cc_start: 0.9028 (tp30) cc_final: 0.7959 (pp20) REVERT: r 78 ARG cc_start: 0.8968 (tpp80) cc_final: 0.8706 (tpp80) REVERT: r 80 ARG cc_start: 0.9137 (mtm-85) cc_final: 0.8359 (mtm-85) REVERT: r 84 ARG cc_start: 0.8362 (ttm110) cc_final: 0.7964 (ttm110) REVERT: r 86 GLN cc_start: 0.8576 (mp10) cc_final: 0.8362 (mp10) REVERT: r 87 GLN cc_start: 0.8640 (tm-30) cc_final: 0.7999 (tm-30) REVERT: s 52 GLU cc_start: 0.7984 (tm-30) cc_final: 0.7561 (tm-30) REVERT: s 86 MET cc_start: 0.8766 (tmm) cc_final: 0.8132 (tmm) REVERT: s 99 ARG cc_start: 0.8810 (mtt-85) cc_final: 0.8176 (mtt90) REVERT: t 27 SER cc_start: 0.9161 (m) cc_final: 0.8954 (t) REVERT: t 89 GLU cc_start: 0.8147 (pm20) cc_final: 0.7933 (pm20) REVERT: t 91 GLN cc_start: 0.7504 (pm20) cc_final: 0.6744 (pp30) REVERT: u 9 GLU cc_start: 0.8751 (pp20) cc_final: 0.8439 (pp20) REVERT: u 35 VAL cc_start: 0.8976 (OUTLIER) cc_final: 0.8747 (p) REVERT: v 2 PHE cc_start: 0.8844 (m-80) cc_final: 0.8126 (m-80) REVERT: v 7 GLU cc_start: 0.9247 (mt-10) cc_final: 0.8723 (mp0) REVERT: v 20 LEU cc_start: 0.9366 (pp) cc_final: 0.9101 (tt) REVERT: v 25 LYS cc_start: 0.9652 (mttt) cc_final: 0.9343 (mmmm) REVERT: v 41 GLU cc_start: 0.8530 (tt0) cc_final: 0.7703 (tt0) REVERT: v 50 MET cc_start: 0.9059 (mtm) cc_final: 0.8690 (mtm) REVERT: v 56 PHE cc_start: 0.9465 (t80) cc_final: 0.8956 (t80) REVERT: v 57 TYR cc_start: 0.8632 (m-80) cc_final: 0.8406 (m-80) REVERT: v 75 GLN cc_start: 0.8653 (tp40) cc_final: 0.7953 (tt0) REVERT: w 52 ASP cc_start: 0.9121 (t0) cc_final: 0.8891 (t0) REVERT: w 56 PHE cc_start: 0.9251 (p90) cc_final: 0.8756 (p90) REVERT: w 66 GLU cc_start: 0.8600 (tm-30) cc_final: 0.8127 (tm-30) REVERT: w 73 ARG cc_start: 0.8212 (ttm110) cc_final: 0.7516 (ptp-110) REVERT: x 15 ASN cc_start: 0.8867 (m-40) cc_final: 0.8311 (m-40) REVERT: x 25 LYS cc_start: 0.9008 (mtpt) cc_final: 0.8799 (mtmt) REVERT: x 36 ARG cc_start: 0.8747 (ttp-170) cc_final: 0.8492 (ptm160) REVERT: x 55 MET cc_start: 0.8835 (mmt) cc_final: 0.8595 (mmt) REVERT: x 75 GLU cc_start: 0.9107 (mp0) cc_final: 0.8814 (mp0) REVERT: y 44 LYS cc_start: 0.9274 (tttp) cc_final: 0.8811 (ttmm) REVERT: y 52 ARG cc_start: 0.8845 (mtt180) cc_final: 0.8542 (mtm180) REVERT: y 57 LEU cc_start: 0.9617 (pp) cc_final: 0.9319 (tt) REVERT: z 19 HIS cc_start: 0.8778 (m-70) cc_final: 0.8467 (m90) REVERT: z 20 LYS cc_start: 0.9372 (mttp) cc_final: 0.8975 (mttm) REVERT: z 55 LYS cc_start: 0.9312 (tppt) cc_final: 0.8591 (tptp) REVERT: B 9 ARG cc_start: 0.8461 (mtt90) cc_final: 0.8029 (mtt90) REVERT: B 47 TYR cc_start: 0.9317 (m-80) cc_final: 0.8903 (m-10) REVERT: C 25 ASN cc_start: 0.8534 (t0) cc_final: 0.8265 (t0) REVERT: C 31 GLU cc_start: 0.8781 (pt0) cc_final: 0.8391 (mp0) REVERT: D 4 THR cc_start: 0.9483 (p) cc_final: 0.9156 (t) REVERT: D 14 ARG cc_start: 0.9337 (mtt180) cc_final: 0.8570 (ttm170) REVERT: D 28 ARG cc_start: 0.8977 (mtm-85) cc_final: 0.8657 (mtm-85) REVERT: E 44 ARG cc_start: 0.8853 (ttm-80) cc_final: 0.8087 (mtp85) REVERT: F 1 MET cc_start: 0.7647 (mpp) cc_final: 0.7223 (mpp) REVERT: F 36 ARG cc_start: 0.9067 (OUTLIER) cc_final: 0.8801 (ttt90) REVERT: G 8 MET cc_start: 0.8871 (mmm) cc_final: 0.8617 (mmm) REVERT: G 17 HIS cc_start: 0.8208 (m90) cc_final: 0.7801 (m90) REVERT: G 22 TRP cc_start: 0.8186 (p-90) cc_final: 0.7801 (p-90) REVERT: G 38 HIS cc_start: 0.9349 (m90) cc_final: 0.8856 (m90) REVERT: G 90 PHE cc_start: 0.7880 (p90) cc_final: 0.7066 (p90) REVERT: G 96 LEU cc_start: 0.9217 (tt) cc_final: 0.8986 (tt) REVERT: G 196 ASP cc_start: 0.8742 (t0) cc_final: 0.8372 (t0) REVERT: H 28 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.7971 (t80) REVERT: H 53 ARG cc_start: 0.8763 (mmt-90) cc_final: 0.8521 (mpt180) REVERT: H 138 GLN cc_start: 0.9185 (mt0) cc_final: 0.8910 (pm20) REVERT: H 151 GLU cc_start: 0.8581 (tp30) cc_final: 0.8283 (tp30) REVERT: H 194 VAL cc_start: 0.7708 (OUTLIER) cc_final: 0.7463 (m) REVERT: I 62 ARG cc_start: 0.7959 (mmt90) cc_final: 0.7715 (mpt-90) REVERT: I 70 GLN cc_start: 0.9413 (tp40) cc_final: 0.9094 (tp40) REVERT: I 73 ASN cc_start: 0.9607 (m110) cc_final: 0.9312 (m110) REVERT: I 75 TYR cc_start: 0.9313 (t80) cc_final: 0.8998 (t80) REVERT: I 123 MET cc_start: 0.7934 (ptm) cc_final: 0.7666 (ptp) REVERT: I 170 LEU cc_start: 0.6683 (OUTLIER) cc_final: 0.6244 (pp) REVERT: I 200 VAL cc_start: 0.8998 (m) cc_final: 0.8777 (p) REVERT: J 76 ASN cc_start: 0.8518 (t0) cc_final: 0.8204 (m-40) REVERT: J 81 GLN cc_start: 0.8329 (mm-40) cc_final: 0.8084 (mt0) REVERT: J 104 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8396 (pp) REVERT: J 111 ARG cc_start: 0.8931 (ppt170) cc_final: 0.8311 (ttp80) REVERT: J 125 LYS cc_start: 0.8611 (tptt) cc_final: 0.8287 (tptm) REVERT: K 1 MET cc_start: 0.8420 (ptp) cc_final: 0.8035 (ppp) REVERT: K 4 TYR cc_start: 0.7204 (m-80) cc_final: 0.6510 (m-80) REVERT: K 5 GLU cc_start: 0.7954 (tp30) cc_final: 0.7646 (tp30) REVERT: K 73 GLU cc_start: 0.9624 (pp20) cc_final: 0.9299 (pp20) REVERT: K 79 ARG cc_start: 0.8429 (ttm110) cc_final: 0.8201 (ttm-80) REVERT: L 27 ASN cc_start: 0.8676 (m-40) cc_final: 0.8246 (t0) REVERT: L 29 LEU cc_start: 0.8618 (mm) cc_final: 0.8167 (mm) REVERT: L 100 MET cc_start: 0.8886 (OUTLIER) cc_final: 0.8669 (ppp) REVERT: L 102 TRP cc_start: 0.8882 (m-10) cc_final: 0.8480 (m-10) REVERT: M 42 GLU cc_start: 0.9157 (mm-30) cc_final: 0.8514 (mm-30) REVERT: M 44 PHE cc_start: 0.8885 (m-80) cc_final: 0.8286 (m-10) REVERT: M 46 GLU cc_start: 0.9071 (mt-10) cc_final: 0.8424 (mm-30) REVERT: N 56 MET cc_start: 0.8614 (tpt) cc_final: 0.8386 (tpt) REVERT: N 87 MET cc_start: 0.9513 (mmp) cc_final: 0.9162 (mpp) REVERT: O 15 HIS cc_start: 0.8302 (OUTLIER) cc_final: 0.7837 (m90) REVERT: O 47 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8477 (mm-30) REVERT: P 35 ASP cc_start: 0.9336 (m-30) cc_final: 0.9036 (m-30) REVERT: P 51 PHE cc_start: 0.6506 (m-80) cc_final: 0.6060 (m-80) REVERT: P 86 LYS cc_start: 0.7504 (ptmt) cc_final: 0.7168 (ptpp) REVERT: Q 14 LYS cc_start: 0.8497 (mttm) cc_final: 0.8185 (mttm) REVERT: R 67 ASP cc_start: 0.8958 (t70) cc_final: 0.8722 (t70) REVERT: S 37 ASP cc_start: 0.7081 (t0) cc_final: 0.6747 (p0) REVERT: S 42 ASN cc_start: 0.8745 (t0) cc_final: 0.8281 (m-40) REVERT: T 46 LYS cc_start: 0.9153 (mtmt) cc_final: 0.8795 (pttt) REVERT: T 83 ARG cc_start: 0.8819 (OUTLIER) cc_final: 0.8593 (tmm160) REVERT: U 1 MET cc_start: 0.8409 (tpt) cc_final: 0.7253 (tpt) REVERT: U 12 LYS cc_start: 0.8972 (mmmm) cc_final: 0.8602 (mmmm) REVERT: U 14 ARG cc_start: 0.8976 (mtp180) cc_final: 0.8772 (mtp180) REVERT: U 51 ARG cc_start: 0.8804 (ptm-80) cc_final: 0.8544 (tmm-80) REVERT: V 30 HIS cc_start: 0.8669 (t70) cc_final: 0.8141 (t-90) REVERT: W 51 GLN cc_start: 0.9666 (tm-30) cc_final: 0.8780 (tm-30) REVERT: W 52 ARG cc_start: 0.9423 (mtp85) cc_final: 0.8921 (mtm-85) REVERT: W 56 ARG cc_start: 0.9253 (mmt-90) cc_final: 0.8673 (tpp-160) REVERT: W 60 ARG cc_start: 0.8969 (mtt180) cc_final: 0.8490 (mtt-85) REVERT: X 65 MET cc_start: 0.7645 (tpt) cc_final: 0.6984 (tpp) REVERT: Y 12 GLN cc_start: 0.8405 (mt0) cc_final: 0.8107 (tp-100) REVERT: Y 23 ARG cc_start: 0.8745 (mmp80) cc_final: 0.8183 (mmp80) REVERT: Y 26 MET cc_start: 0.9036 (tpp) cc_final: 0.8622 (mmm) REVERT: Y 27 MET cc_start: 0.9447 (tmm) cc_final: 0.9042 (tmm) REVERT: Y 53 MET cc_start: 0.9039 (ptp) cc_final: 0.8326 (mtm) REVERT: Y 58 ASP cc_start: 0.8992 (t0) cc_final: 0.8343 (t0) REVERT: Y 81 GLN cc_start: 0.8992 (mm-40) cc_final: 0.8718 (mm110) REVERT: Z 37 TYR cc_start: 0.7133 (m-80) cc_final: 0.6906 (m-80) REVERT: Z 54 ARG cc_start: 0.7215 (ttt180) cc_final: 0.6867 (ttt180) REVERT: 8 94 MET cc_start: 0.7434 (ppp) cc_final: 0.7039 (ppp) REVERT: 8 98 LEU cc_start: 0.8763 (mp) cc_final: 0.8520 (mp) REVERT: 8 108 THR cc_start: 0.6224 (m) cc_final: 0.5931 (p) REVERT: 8 131 MET cc_start: 0.6886 (mtt) cc_final: 0.6632 (mtt) outliers start: 350 outliers final: 276 residues processed: 1812 average time/residue: 1.3400 time to fit residues: 4119.5670 Evaluate side-chains 1876 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1578 time to evaluate : 6.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 57 HIS Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 268 ARG Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 126 ASN Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 123 ARG Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 54 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 48 LEU Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain F residue 36 ARG Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 47 PHE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 93 VAL Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 100 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain 8 residue 69 VAL Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 330 optimal weight: 30.0000 chunk 883 optimal weight: 10.0000 chunk 193 optimal weight: 5.9990 chunk 576 optimal weight: 10.0000 chunk 242 optimal weight: 6.9990 chunk 982 optimal weight: 20.0000 chunk 815 optimal weight: 10.0000 chunk 454 optimal weight: 30.0000 chunk 81 optimal weight: 9.9990 chunk 324 optimal weight: 10.0000 chunk 515 optimal weight: 8.9990 overall best weight: 8.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 242 HIS c 167 ASN d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 136 GLN ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 7 HIS ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 102 ASN ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN J 121 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 19 HIS Y 74 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.3596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 157397 Z= 0.367 Angle : 0.735 13.792 235579 Z= 0.371 Chirality : 0.040 0.375 30117 Planarity : 0.005 0.061 12555 Dihedral : 24.163 176.475 79027 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 31.06 Ramachandran Plot: Outliers : 0.20 % Allowed : 11.53 % Favored : 88.27 % Rotamer: Outliers : 7.87 % Allowed : 26.74 % Favored : 65.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.80 (0.10), residues: 5637 helix: -0.78 (0.12), residues: 1703 sheet: -2.14 (0.15), residues: 949 loop : -2.44 (0.11), residues: 2985 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP t 80 HIS 0.012 0.002 HIS v 80 PHE 0.040 0.002 PHE D 18 TYR 0.030 0.002 TYR M 127 ARG 0.009 0.001 ARG x 71 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1997 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1628 time to evaluate : 6.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 45 ASN cc_start: 0.9009 (m-40) cc_final: 0.8702 (m-40) REVERT: b 57 HIS cc_start: 0.8505 (OUTLIER) cc_final: 0.7004 (t-90) REVERT: b 80 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8884 (tt) REVERT: b 101 ARG cc_start: 0.8371 (mmt90) cc_final: 0.7762 (mtt90) REVERT: b 131 MET cc_start: 0.9045 (mmm) cc_final: 0.8635 (mpp) REVERT: b 144 GLU cc_start: 0.8545 (mt-10) cc_final: 0.7525 (mt-10) REVERT: b 180 MET cc_start: 0.8893 (mtp) cc_final: 0.8639 (mtp) REVERT: b 260 LYS cc_start: 0.9313 (mtmm) cc_final: 0.9031 (mtmm) REVERT: b 268 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.7669 (tmm-80) REVERT: c 39 ASP cc_start: 0.8855 (p0) cc_final: 0.8605 (p0) REVERT: c 49 GLN cc_start: 0.8934 (tt0) cc_final: 0.8681 (tp40) REVERT: c 88 GLU cc_start: 0.8519 (OUTLIER) cc_final: 0.8240 (pm20) REVERT: c 130 GLN cc_start: 0.8912 (mp10) cc_final: 0.8532 (mp10) REVERT: d 1 MET cc_start: 0.7285 (ttp) cc_final: 0.6750 (ptm) REVERT: d 47 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8166 (mttp) REVERT: d 61 ARG cc_start: 0.8736 (ttp80) cc_final: 0.8497 (ttp80) REVERT: d 78 TRP cc_start: 0.9146 (m100) cc_final: 0.8536 (m100) REVERT: d 90 GLN cc_start: 0.8723 (pp30) cc_final: 0.8361 (pp30) REVERT: d 136 GLN cc_start: 0.9378 (tp40) cc_final: 0.9123 (tp-100) REVERT: d 184 ASP cc_start: 0.9309 (m-30) cc_final: 0.9036 (m-30) REVERT: d 191 ASP cc_start: 0.9277 (t0) cc_final: 0.8595 (t0) REVERT: d 194 LYS cc_start: 0.9429 (tptp) cc_final: 0.9068 (tptt) REVERT: d 195 GLN cc_start: 0.9383 (mm-40) cc_final: 0.8875 (mm-40) REVERT: e 4 HIS cc_start: 0.9442 (t70) cc_final: 0.9229 (t-170) REVERT: e 16 MET cc_start: 0.8825 (mmm) cc_final: 0.8566 (mmm) REVERT: e 21 TYR cc_start: 0.6368 (m-80) cc_final: 0.6089 (m-80) REVERT: e 22 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8524 (p0) REVERT: e 56 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8864 (mm) REVERT: e 82 TYR cc_start: 0.8935 (t80) cc_final: 0.8348 (t80) REVERT: e 83 PRO cc_start: 0.9487 (Cg_exo) cc_final: 0.9274 (Cg_endo) REVERT: e 95 MET cc_start: 0.8736 (ttt) cc_final: 0.8410 (ttt) REVERT: f 41 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.8245 (mp0) REVERT: f 61 TRP cc_start: 0.8856 (OUTLIER) cc_final: 0.8105 (t-100) REVERT: f 63 GLN cc_start: 0.8465 (mm-40) cc_final: 0.8074 (mm-40) REVERT: f 123 GLU cc_start: 0.8617 (tp30) cc_final: 0.8281 (tp30) REVERT: f 151 ARG cc_start: 0.8889 (mtp85) cc_final: 0.8387 (mtp85) REVERT: g 18 GLN cc_start: 0.9278 (pm20) cc_final: 0.8594 (pp30) REVERT: g 27 ARG cc_start: 0.9462 (ptt-90) cc_final: 0.9044 (ptt90) REVERT: g 33 GLN cc_start: 0.9427 (tp40) cc_final: 0.9015 (tp40) REVERT: g 51 ARG cc_start: 0.8857 (mtt180) cc_final: 0.8490 (mpp80) REVERT: j 34 ARG cc_start: 0.9403 (mtp85) cc_final: 0.8996 (ttm-80) REVERT: j 35 ARG cc_start: 0.9375 (mmt-90) cc_final: 0.8976 (mmp80) REVERT: j 52 ASP cc_start: 0.8470 (m-30) cc_final: 0.7943 (m-30) REVERT: j 75 TYR cc_start: 0.9096 (m-80) cc_final: 0.8550 (m-10) REVERT: j 98 GLU cc_start: 0.8823 (pp20) cc_final: 0.8530 (pp20) REVERT: j 99 ARG cc_start: 0.9105 (mmm-85) cc_final: 0.8706 (mmm-85) REVERT: j 108 MET cc_start: 0.9030 (OUTLIER) cc_final: 0.8644 (mmt) REVERT: k 1 MET cc_start: 0.8158 (ppp) cc_final: 0.7630 (ppp) REVERT: k 44 LYS cc_start: 0.9184 (mmmm) cc_final: 0.8877 (mmtm) REVERT: k 53 LYS cc_start: 0.9068 (mttt) cc_final: 0.8672 (mmtt) REVERT: k 59 LYS cc_start: 0.9408 (OUTLIER) cc_final: 0.8990 (mtmm) REVERT: k 66 LYS cc_start: 0.9032 (mtpt) cc_final: 0.8564 (ttpt) REVERT: k 87 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9301 (mm) REVERT: k 92 GLU cc_start: 0.9109 (tp30) cc_final: 0.8800 (mp0) REVERT: l 54 GLN cc_start: 0.8905 (tt0) cc_final: 0.8625 (tt0) REVERT: l 55 MET cc_start: 0.8974 (tpp) cc_final: 0.8632 (tpp) REVERT: l 58 TYR cc_start: 0.8833 (p90) cc_final: 0.8328 (p90) REVERT: l 69 ARG cc_start: 0.8562 (mmm-85) cc_final: 0.7736 (mmm-85) REVERT: l 106 GLU cc_start: 0.9481 (tt0) cc_final: 0.9066 (tt0) REVERT: l 107 PHE cc_start: 0.9353 (m-80) cc_final: 0.7991 (m-80) REVERT: m 14 LYS cc_start: 0.8988 (ptpt) cc_final: 0.8635 (tptt) REVERT: m 68 PHE cc_start: 0.8196 (t80) cc_final: 0.7170 (t80) REVERT: m 70 ASP cc_start: 0.8932 (p0) cc_final: 0.8538 (p0) REVERT: m 115 GLU cc_start: 0.9173 (tp30) cc_final: 0.8833 (tp30) REVERT: m 118 LYS cc_start: 0.9395 (ttmt) cc_final: 0.8958 (ttpp) REVERT: n 5 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9304 (mtmm) REVERT: n 18 GLN cc_start: 0.9456 (tt0) cc_final: 0.9242 (tt0) REVERT: n 20 MET cc_start: 0.9332 (tmm) cc_final: 0.8891 (tmm) REVERT: n 40 LYS cc_start: 0.9213 (mttp) cc_final: 0.8721 (mttp) REVERT: o 31 THR cc_start: 0.7775 (m) cc_final: 0.7164 (p) REVERT: o 34 HIS cc_start: 0.7842 (OUTLIER) cc_final: 0.6180 (m170) REVERT: o 43 ASN cc_start: 0.9392 (OUTLIER) cc_final: 0.8826 (p0) REVERT: o 54 VAL cc_start: 0.8001 (OUTLIER) cc_final: 0.7432 (t) REVERT: o 98 GLN cc_start: 0.9210 (tp-100) cc_final: 0.8561 (tp-100) REVERT: p 23 ASP cc_start: 0.8196 (m-30) cc_final: 0.7824 (m-30) REVERT: p 50 ARG cc_start: 0.8971 (OUTLIER) cc_final: 0.8410 (ttp80) REVERT: p 55 HIS cc_start: 0.9010 (m-70) cc_final: 0.7990 (m-70) REVERT: p 93 LYS cc_start: 0.9397 (tppt) cc_final: 0.8947 (tppt) REVERT: p 97 TYR cc_start: 0.9206 (m-80) cc_final: 0.8539 (m-80) REVERT: q 30 VAL cc_start: 0.9270 (t) cc_final: 0.8926 (p) REVERT: q 48 ASP cc_start: 0.7928 (m-30) cc_final: 0.7701 (m-30) REVERT: q 52 ARG cc_start: 0.9343 (OUTLIER) cc_final: 0.8728 (ptp90) REVERT: q 58 GLN cc_start: 0.9166 (OUTLIER) cc_final: 0.8820 (mm-40) REVERT: q 60 TRP cc_start: 0.9242 (m-10) cc_final: 0.8941 (m-10) REVERT: r 11 GLN cc_start: 0.9047 (mp10) cc_final: 0.8494 (mp10) REVERT: r 24 LYS cc_start: 0.9647 (tttm) cc_final: 0.9383 (ptmm) REVERT: r 34 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7430 (mm-30) REVERT: r 45 GLU cc_start: 0.9055 (tp30) cc_final: 0.7955 (pp20) REVERT: r 60 LYS cc_start: 0.9450 (mttp) cc_final: 0.9217 (mmtp) REVERT: r 78 ARG cc_start: 0.8927 (tpp80) cc_final: 0.8591 (tpp80) REVERT: r 79 ARG cc_start: 0.8625 (ptm-80) cc_final: 0.8067 (ptm160) REVERT: r 80 ARG cc_start: 0.9123 (mtm-85) cc_final: 0.8620 (mtm110) REVERT: r 84 ARG cc_start: 0.8372 (ttm170) cc_final: 0.8054 (ttm110) REVERT: r 86 GLN cc_start: 0.8563 (mp10) cc_final: 0.8324 (mp10) REVERT: r 87 GLN cc_start: 0.8666 (tm-30) cc_final: 0.7966 (tm-30) REVERT: s 25 ARG cc_start: 0.7493 (ttm110) cc_final: 0.7271 (ttm110) REVERT: s 52 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7577 (tm-30) REVERT: s 86 MET cc_start: 0.8793 (tmm) cc_final: 0.8545 (tpp) REVERT: s 99 ARG cc_start: 0.8829 (mtt-85) cc_final: 0.8583 (mtt90) REVERT: t 27 SER cc_start: 0.9176 (m) cc_final: 0.8880 (t) REVERT: t 56 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7571 (mt-10) REVERT: t 89 GLU cc_start: 0.8121 (pm20) cc_final: 0.7914 (pm20) REVERT: t 91 GLN cc_start: 0.7499 (pm20) cc_final: 0.6741 (pp30) REVERT: u 9 GLU cc_start: 0.8845 (pp20) cc_final: 0.8556 (pp20) REVERT: v 2 PHE cc_start: 0.8907 (m-80) cc_final: 0.8129 (m-80) REVERT: v 7 GLU cc_start: 0.9248 (mt-10) cc_final: 0.8678 (mp0) REVERT: v 12 GLN cc_start: 0.8198 (mm-40) cc_final: 0.7199 (tp40) REVERT: v 25 LYS cc_start: 0.9654 (mttt) cc_final: 0.9384 (mmmm) REVERT: v 41 GLU cc_start: 0.8495 (tt0) cc_final: 0.8108 (pt0) REVERT: v 50 MET cc_start: 0.9037 (mtm) cc_final: 0.8674 (mtm) REVERT: v 56 PHE cc_start: 0.9471 (t80) cc_final: 0.9067 (t80) REVERT: v 87 GLN cc_start: 0.7269 (mp10) cc_final: 0.6775 (mp10) REVERT: w 13 GLU cc_start: 0.8235 (tt0) cc_final: 0.7946 (tt0) REVERT: w 35 ARG cc_start: 0.7699 (ttm170) cc_final: 0.7307 (ttm170) REVERT: w 52 ASP cc_start: 0.9128 (t0) cc_final: 0.8883 (t0) REVERT: w 56 PHE cc_start: 0.9250 (p90) cc_final: 0.8682 (p90) REVERT: w 66 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8122 (tm-30) REVERT: w 73 ARG cc_start: 0.8264 (ttm110) cc_final: 0.7583 (ptp-110) REVERT: x 36 ARG cc_start: 0.8688 (ttp-170) cc_final: 0.8488 (ptm160) REVERT: x 43 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8464 (mmmt) REVERT: x 49 ARG cc_start: 0.8781 (ttt90) cc_final: 0.8233 (tpt-90) REVERT: x 75 GLU cc_start: 0.9100 (mp0) cc_final: 0.8818 (mp0) REVERT: y 44 LYS cc_start: 0.9237 (tttp) cc_final: 0.8794 (ttmm) REVERT: y 52 ARG cc_start: 0.8835 (mtt180) cc_final: 0.8530 (mtm180) REVERT: y 57 LEU cc_start: 0.9606 (pp) cc_final: 0.9313 (tt) REVERT: z 19 HIS cc_start: 0.8778 (m-70) cc_final: 0.8475 (m90) REVERT: z 55 LYS cc_start: 0.9303 (tppt) cc_final: 0.8579 (tptp) REVERT: B 9 ARG cc_start: 0.8508 (mtt90) cc_final: 0.8133 (mtt90) REVERT: B 47 TYR cc_start: 0.9261 (m-80) cc_final: 0.8747 (m-10) REVERT: C 25 ASN cc_start: 0.8614 (t0) cc_final: 0.8355 (t0) REVERT: C 31 GLU cc_start: 0.8767 (pt0) cc_final: 0.8356 (mp0) REVERT: C 49 LYS cc_start: 0.8239 (mtmt) cc_final: 0.7868 (mppt) REVERT: D 4 THR cc_start: 0.9490 (p) cc_final: 0.9196 (t) REVERT: D 14 ARG cc_start: 0.9315 (mtt180) cc_final: 0.8852 (ttm170) REVERT: D 26 ASN cc_start: 0.9126 (m-40) cc_final: 0.8748 (m-40) REVERT: D 28 ARG cc_start: 0.8942 (mtm-85) cc_final: 0.8385 (mtm-85) REVERT: E 44 ARG cc_start: 0.8853 (ttm-80) cc_final: 0.8077 (mtp85) REVERT: F 1 MET cc_start: 0.7674 (mpp) cc_final: 0.7257 (mpp) REVERT: F 36 ARG cc_start: 0.9037 (OUTLIER) cc_final: 0.8780 (ttt90) REVERT: G 8 MET cc_start: 0.8754 (mmm) cc_final: 0.8400 (mmm) REVERT: G 17 HIS cc_start: 0.8250 (m90) cc_final: 0.7862 (m90) REVERT: G 22 TRP cc_start: 0.8252 (p-90) cc_final: 0.7802 (p-90) REVERT: G 38 HIS cc_start: 0.9369 (m90) cc_final: 0.8819 (m90) REVERT: G 196 ASP cc_start: 0.8754 (t0) cc_final: 0.8418 (t0) REVERT: H 138 GLN cc_start: 0.9182 (mt0) cc_final: 0.8898 (pt0) REVERT: H 151 GLU cc_start: 0.8620 (tp30) cc_final: 0.8396 (tp30) REVERT: H 178 ARG cc_start: 0.8002 (tpp80) cc_final: 0.7419 (tpp80) REVERT: H 182 ASP cc_start: 0.8800 (t0) cc_final: 0.7607 (p0) REVERT: H 187 GLU cc_start: 0.8857 (mp0) cc_final: 0.8641 (mp0) REVERT: H 194 VAL cc_start: 0.7715 (OUTLIER) cc_final: 0.7468 (m) REVERT: I 62 ARG cc_start: 0.7957 (mmt90) cc_final: 0.7735 (mpt-90) REVERT: I 75 TYR cc_start: 0.9301 (t80) cc_final: 0.9079 (t80) REVERT: I 123 MET cc_start: 0.7954 (ptm) cc_final: 0.7714 (ptp) REVERT: I 170 LEU cc_start: 0.6689 (OUTLIER) cc_final: 0.6282 (pp) REVERT: J 76 ASN cc_start: 0.8591 (t0) cc_final: 0.8312 (m-40) REVERT: J 81 GLN cc_start: 0.8336 (mm-40) cc_final: 0.8134 (mt0) REVERT: J 104 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8504 (pp) REVERT: J 111 ARG cc_start: 0.8958 (ppt170) cc_final: 0.8296 (ttp80) REVERT: J 125 LYS cc_start: 0.8526 (tptt) cc_final: 0.8299 (tptm) REVERT: K 1 MET cc_start: 0.8452 (ptp) cc_final: 0.8039 (ppp) REVERT: K 4 TYR cc_start: 0.7293 (m-80) cc_final: 0.6609 (m-80) REVERT: K 5 GLU cc_start: 0.7923 (tp30) cc_final: 0.7629 (tp30) REVERT: K 35 LYS cc_start: 0.7657 (tttp) cc_final: 0.7449 (tttm) REVERT: K 73 GLU cc_start: 0.9630 (pp20) cc_final: 0.9300 (pp20) REVERT: K 79 ARG cc_start: 0.8475 (ttm110) cc_final: 0.8244 (ttm-80) REVERT: L 27 ASN cc_start: 0.8680 (m-40) cc_final: 0.8226 (t0) REVERT: L 29 LEU cc_start: 0.8650 (mm) cc_final: 0.8195 (mm) REVERT: L 100 MET cc_start: 0.8929 (OUTLIER) cc_final: 0.8696 (ppp) REVERT: L 102 TRP cc_start: 0.8881 (m-10) cc_final: 0.8478 (m-10) REVERT: M 42 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8511 (mm-30) REVERT: M 44 PHE cc_start: 0.8950 (m-80) cc_final: 0.8510 (m-80) REVERT: N 87 MET cc_start: 0.9505 (mmp) cc_final: 0.9114 (mpp) REVERT: O 15 HIS cc_start: 0.8319 (OUTLIER) cc_final: 0.7766 (m90) REVERT: O 47 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8469 (mm-30) REVERT: P 35 ASP cc_start: 0.9354 (m-30) cc_final: 0.8985 (m-30) REVERT: P 51 PHE cc_start: 0.6376 (m-80) cc_final: 0.6003 (m-80) REVERT: Q 14 LYS cc_start: 0.8515 (mttm) cc_final: 0.8187 (mttm) REVERT: R 67 ASP cc_start: 0.9066 (t70) cc_final: 0.8778 (t70) REVERT: S 37 ASP cc_start: 0.7125 (t0) cc_final: 0.6737 (p0) REVERT: S 42 ASN cc_start: 0.8714 (t0) cc_final: 0.8285 (m-40) REVERT: S 89 ARG cc_start: 0.8206 (mtm180) cc_final: 0.7884 (mtm180) REVERT: T 46 LYS cc_start: 0.9207 (mtmt) cc_final: 0.8785 (pttt) REVERT: U 1 MET cc_start: 0.8373 (tpt) cc_final: 0.7258 (tpt) REVERT: U 12 LYS cc_start: 0.8970 (mmmm) cc_final: 0.8506 (mmmm) REVERT: U 13 LYS cc_start: 0.8886 (mmtt) cc_final: 0.8516 (mmtt) REVERT: U 51 ARG cc_start: 0.8818 (ptm-80) cc_final: 0.8554 (tmm-80) REVERT: V 26 ARG cc_start: 0.8165 (mpp80) cc_final: 0.7637 (mtm-85) REVERT: V 30 HIS cc_start: 0.8634 (t70) cc_final: 0.8090 (t-90) REVERT: W 51 GLN cc_start: 0.9689 (tm-30) cc_final: 0.8837 (tm-30) REVERT: W 52 ARG cc_start: 0.9425 (mtp85) cc_final: 0.8885 (mtm-85) REVERT: W 60 ARG cc_start: 0.8962 (mtt180) cc_final: 0.8634 (mtt90) REVERT: X 60 PHE cc_start: 0.7242 (t80) cc_final: 0.6748 (t80) REVERT: X 65 MET cc_start: 0.7622 (tpt) cc_final: 0.6957 (tpp) REVERT: Y 12 GLN cc_start: 0.8416 (mt0) cc_final: 0.8101 (tp-100) REVERT: Y 23 ARG cc_start: 0.8747 (mmp80) cc_final: 0.8182 (mmp80) REVERT: Y 26 MET cc_start: 0.9013 (tpp) cc_final: 0.8791 (mmt) REVERT: Y 27 MET cc_start: 0.9482 (tmm) cc_final: 0.8811 (tmm) REVERT: Y 53 MET cc_start: 0.9021 (ptp) cc_final: 0.8294 (mtm) REVERT: Y 58 ASP cc_start: 0.8985 (t0) cc_final: 0.8335 (t0) REVERT: Y 81 GLN cc_start: 0.8976 (mm-40) cc_final: 0.8706 (mm110) REVERT: Z 38 GLU cc_start: 0.7782 (tp30) cc_final: 0.6849 (tp30) REVERT: Z 54 ARG cc_start: 0.7250 (ttt180) cc_final: 0.6979 (ttt180) REVERT: 8 94 MET cc_start: 0.7456 (ppp) cc_final: 0.7050 (ppp) REVERT: 8 98 LEU cc_start: 0.8817 (mp) cc_final: 0.8583 (mp) REVERT: 8 108 THR cc_start: 0.6388 (m) cc_final: 0.6076 (p) REVERT: 8 115 LYS cc_start: 0.8723 (mmtp) cc_final: 0.8408 (mmtp) REVERT: 8 131 MET cc_start: 0.6956 (mtt) cc_final: 0.6703 (mtt) outliers start: 369 outliers final: 289 residues processed: 1815 average time/residue: 1.3168 time to fit residues: 4081.4690 Evaluate side-chains 1889 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 1576 time to evaluate : 6.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 57 HIS Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 268 ARG Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 116 ASP Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 123 ARG Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 50 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 26 LYS Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain F residue 36 ARG Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 172 VAL Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 47 PHE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 100 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 8 VAL Chi-restraints excluded: chain 8 residue 37 ILE Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 946 optimal weight: 10.0000 chunk 110 optimal weight: 10.0000 chunk 559 optimal weight: 30.0000 chunk 717 optimal weight: 10.0000 chunk 555 optimal weight: 30.0000 chunk 826 optimal weight: 10.0000 chunk 548 optimal weight: 50.0000 chunk 978 optimal weight: 10.0000 chunk 612 optimal weight: 10.0000 chunk 596 optimal weight: 10.0000 chunk 451 optimal weight: 8.9990 overall best weight: 9.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN c 167 ASN d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 7 HIS ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 78 GLN ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.3795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 157397 Z= 0.425 Angle : 0.791 14.700 235579 Z= 0.398 Chirality : 0.043 0.395 30117 Planarity : 0.006 0.098 12555 Dihedral : 24.249 178.075 79025 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 35.06 Ramachandran Plot: Outliers : 0.21 % Allowed : 13.11 % Favored : 86.68 % Rotamer: Outliers : 8.45 % Allowed : 27.68 % Favored : 63.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.92 (0.10), residues: 5637 helix: -0.97 (0.12), residues: 1715 sheet: -2.13 (0.15), residues: 958 loop : -2.50 (0.11), residues: 2964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP t 80 HIS 0.010 0.002 HIS T 50 PHE 0.060 0.003 PHE g 46 TYR 0.030 0.003 TYR M 127 ARG 0.012 0.001 ARG J 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1993 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1597 time to evaluate : 6.248 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 45 ASN cc_start: 0.8984 (m-40) cc_final: 0.8589 (m-40) REVERT: b 57 HIS cc_start: 0.8524 (OUTLIER) cc_final: 0.7062 (t-90) REVERT: b 80 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8864 (tt) REVERT: b 101 ARG cc_start: 0.8398 (mmt90) cc_final: 0.7791 (mtt90) REVERT: b 131 MET cc_start: 0.9033 (mmm) cc_final: 0.8578 (mpp) REVERT: b 144 GLU cc_start: 0.8552 (mt-10) cc_final: 0.7280 (mt-10) REVERT: b 146 LYS cc_start: 0.9472 (OUTLIER) cc_final: 0.8952 (mmmm) REVERT: b 180 MET cc_start: 0.8919 (mtp) cc_final: 0.8709 (mtp) REVERT: c 49 GLN cc_start: 0.8972 (tt0) cc_final: 0.8499 (tt0) REVERT: c 88 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.8320 (pm20) REVERT: c 130 GLN cc_start: 0.8876 (mp10) cc_final: 0.8521 (mp10) REVERT: d 1 MET cc_start: 0.7374 (ttp) cc_final: 0.7035 (ptm) REVERT: d 47 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8138 (mttp) REVERT: d 78 TRP cc_start: 0.9172 (m100) cc_final: 0.8583 (m100) REVERT: d 100 MET cc_start: 0.9118 (mtp) cc_final: 0.8705 (mtm) REVERT: d 184 ASP cc_start: 0.9297 (m-30) cc_final: 0.9007 (m-30) REVERT: d 194 LYS cc_start: 0.9415 (tptp) cc_final: 0.9120 (tptt) REVERT: e 4 HIS cc_start: 0.9431 (t70) cc_final: 0.9221 (t-170) REVERT: e 21 TYR cc_start: 0.6424 (m-80) cc_final: 0.6132 (m-80) REVERT: e 22 ASN cc_start: 0.8821 (OUTLIER) cc_final: 0.8568 (p0) REVERT: e 56 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8899 (mm) REVERT: e 82 TYR cc_start: 0.8930 (t80) cc_final: 0.8331 (t80) REVERT: e 95 MET cc_start: 0.8743 (ttt) cc_final: 0.8400 (ttt) REVERT: e 114 ARG cc_start: 0.8712 (ptp90) cc_final: 0.8404 (ptp90) REVERT: f 2 ARG cc_start: 0.6196 (mpt180) cc_final: 0.5907 (mpp-170) REVERT: f 41 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.8352 (mp0) REVERT: f 61 TRP cc_start: 0.8907 (OUTLIER) cc_final: 0.8116 (t-100) REVERT: f 63 GLN cc_start: 0.8431 (mm-40) cc_final: 0.8111 (mm-40) REVERT: f 123 GLU cc_start: 0.8618 (tp30) cc_final: 0.8277 (tp30) REVERT: f 151 ARG cc_start: 0.8914 (mtp85) cc_final: 0.8400 (mtp85) REVERT: g 18 GLN cc_start: 0.9288 (pm20) cc_final: 0.8614 (pp30) REVERT: g 27 ARG cc_start: 0.9468 (ptt-90) cc_final: 0.9132 (ptt90) REVERT: g 33 GLN cc_start: 0.9494 (tp40) cc_final: 0.8802 (tp40) REVERT: g 45 GLU cc_start: 0.8723 (pp20) cc_final: 0.8466 (pp20) REVERT: g 46 PHE cc_start: 0.9044 (m-80) cc_final: 0.8581 (m-80) REVERT: j 34 ARG cc_start: 0.9419 (mtp85) cc_final: 0.9043 (ttp80) REVERT: j 35 ARG cc_start: 0.9351 (mmt-90) cc_final: 0.8960 (mmp80) REVERT: j 75 TYR cc_start: 0.9097 (m-80) cc_final: 0.8602 (m-10) REVERT: j 99 ARG cc_start: 0.9134 (mmm-85) cc_final: 0.8908 (mmm-85) REVERT: j 108 MET cc_start: 0.9042 (OUTLIER) cc_final: 0.8668 (mmt) REVERT: k 1 MET cc_start: 0.8197 (ppp) cc_final: 0.7706 (ppp) REVERT: k 18 ARG cc_start: 0.8719 (OUTLIER) cc_final: 0.8193 (ttp80) REVERT: k 20 MET cc_start: 0.9151 (tpp) cc_final: 0.8808 (mmm) REVERT: k 53 LYS cc_start: 0.9085 (mttt) cc_final: 0.8642 (mmtt) REVERT: k 66 LYS cc_start: 0.9105 (mtpt) cc_final: 0.8678 (ttpp) REVERT: k 87 LEU cc_start: 0.9544 (OUTLIER) cc_final: 0.9323 (mm) REVERT: k 92 GLU cc_start: 0.9135 (tp30) cc_final: 0.8795 (mp0) REVERT: l 54 GLN cc_start: 0.8926 (tt0) cc_final: 0.8671 (tt0) REVERT: l 58 TYR cc_start: 0.8829 (p90) cc_final: 0.8346 (p90) REVERT: l 69 ARG cc_start: 0.8577 (mmm-85) cc_final: 0.7813 (mmm-85) REVERT: l 106 GLU cc_start: 0.9488 (tt0) cc_final: 0.9078 (tt0) REVERT: l 107 PHE cc_start: 0.9333 (m-80) cc_final: 0.7962 (m-80) REVERT: m 14 LYS cc_start: 0.9006 (ptpt) cc_final: 0.8697 (tptp) REVERT: m 68 PHE cc_start: 0.8233 (t80) cc_final: 0.7219 (t80) REVERT: m 70 ASP cc_start: 0.8936 (p0) cc_final: 0.8544 (p0) REVERT: m 105 MET cc_start: 0.9372 (tpt) cc_final: 0.8984 (tpt) REVERT: m 115 GLU cc_start: 0.9184 (tp30) cc_final: 0.8878 (tp30) REVERT: m 118 LYS cc_start: 0.9393 (ttmt) cc_final: 0.8967 (ttpp) REVERT: n 5 LYS cc_start: 0.9610 (mtpp) cc_final: 0.9276 (mtmm) REVERT: n 18 GLN cc_start: 0.9495 (tt0) cc_final: 0.9246 (tt0) REVERT: n 20 MET cc_start: 0.9344 (tmm) cc_final: 0.8977 (tmm) REVERT: o 31 THR cc_start: 0.7873 (m) cc_final: 0.7266 (p) REVERT: o 34 HIS cc_start: 0.7928 (OUTLIER) cc_final: 0.6254 (m170) REVERT: o 43 ASN cc_start: 0.9394 (OUTLIER) cc_final: 0.8840 (p0) REVERT: o 54 VAL cc_start: 0.7958 (OUTLIER) cc_final: 0.7331 (t) REVERT: o 98 GLN cc_start: 0.9210 (tp-100) cc_final: 0.8568 (tp-100) REVERT: p 23 ASP cc_start: 0.8211 (m-30) cc_final: 0.7857 (m-30) REVERT: p 50 ARG cc_start: 0.8984 (OUTLIER) cc_final: 0.8447 (ttp80) REVERT: p 55 HIS cc_start: 0.9053 (m-70) cc_final: 0.8032 (m-70) REVERT: p 93 LYS cc_start: 0.9398 (tppt) cc_final: 0.8947 (tppt) REVERT: p 97 TYR cc_start: 0.9231 (m-80) cc_final: 0.8540 (m-80) REVERT: q 27 ARG cc_start: 0.9179 (mtp-110) cc_final: 0.8360 (mtm180) REVERT: q 30 VAL cc_start: 0.9272 (t) cc_final: 0.8948 (p) REVERT: q 48 ASP cc_start: 0.8025 (m-30) cc_final: 0.7816 (m-30) REVERT: q 52 ARG cc_start: 0.9321 (OUTLIER) cc_final: 0.8708 (ptp90) REVERT: q 58 GLN cc_start: 0.9155 (OUTLIER) cc_final: 0.8816 (mm-40) REVERT: q 60 TRP cc_start: 0.9249 (m-10) cc_final: 0.8952 (m-10) REVERT: q 102 LYS cc_start: 0.9045 (OUTLIER) cc_final: 0.8831 (mmmm) REVERT: r 11 GLN cc_start: 0.9040 (mp10) cc_final: 0.8508 (mp10) REVERT: r 24 LYS cc_start: 0.9649 (tttm) cc_final: 0.9387 (ptmm) REVERT: r 34 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7569 (mm-30) REVERT: r 45 GLU cc_start: 0.9067 (tp30) cc_final: 0.7968 (pp20) REVERT: r 78 ARG cc_start: 0.8926 (tpp80) cc_final: 0.8613 (tpp80) REVERT: r 80 ARG cc_start: 0.9125 (mtm-85) cc_final: 0.8760 (mtm-85) REVERT: r 84 ARG cc_start: 0.8445 (ttm170) cc_final: 0.8144 (ttm110) REVERT: r 87 GLN cc_start: 0.8670 (tm-30) cc_final: 0.8000 (tm-30) REVERT: s 52 GLU cc_start: 0.8020 (tm-30) cc_final: 0.7587 (tm-30) REVERT: s 78 GLU cc_start: 0.7302 (tp30) cc_final: 0.7079 (tp30) REVERT: s 86 MET cc_start: 0.8823 (tmm) cc_final: 0.8536 (tpp) REVERT: s 95 ARG cc_start: 0.8666 (OUTLIER) cc_final: 0.7444 (ptt90) REVERT: s 99 ARG cc_start: 0.8843 (mtt-85) cc_final: 0.8160 (mtt90) REVERT: t 27 SER cc_start: 0.9172 (m) cc_final: 0.8905 (t) REVERT: t 89 GLU cc_start: 0.8115 (pm20) cc_final: 0.7900 (pm20) REVERT: t 91 GLN cc_start: 0.7538 (pm20) cc_final: 0.6750 (pp30) REVERT: v 2 PHE cc_start: 0.8907 (m-80) cc_final: 0.7658 (m-80) REVERT: v 7 GLU cc_start: 0.9215 (mt-10) cc_final: 0.8774 (mp0) REVERT: v 11 GLU cc_start: 0.9370 (pm20) cc_final: 0.9095 (pm20) REVERT: v 12 GLN cc_start: 0.8182 (mm-40) cc_final: 0.7130 (tp40) REVERT: v 50 MET cc_start: 0.9083 (mtm) cc_final: 0.8737 (mtm) REVERT: v 56 PHE cc_start: 0.9420 (t80) cc_final: 0.9036 (t80) REVERT: v 61 LEU cc_start: 0.9430 (mt) cc_final: 0.8963 (mt) REVERT: v 75 GLN cc_start: 0.8550 (tp40) cc_final: 0.8046 (tt0) REVERT: v 87 GLN cc_start: 0.7193 (mp10) cc_final: 0.6859 (mp10) REVERT: w 13 GLU cc_start: 0.8243 (tt0) cc_final: 0.7988 (tt0) REVERT: w 35 ARG cc_start: 0.7628 (ttm170) cc_final: 0.7115 (ttm170) REVERT: w 52 ASP cc_start: 0.9091 (t0) cc_final: 0.8781 (t0) REVERT: w 56 PHE cc_start: 0.9198 (p90) cc_final: 0.8597 (p90) REVERT: w 66 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8065 (tm-30) REVERT: x 31 ASN cc_start: 0.8993 (t0) cc_final: 0.8654 (t0) REVERT: x 36 ARG cc_start: 0.8708 (ttp-170) cc_final: 0.8499 (ptm160) REVERT: x 49 ARG cc_start: 0.8769 (ttt90) cc_final: 0.8319 (tpt-90) REVERT: x 67 LEU cc_start: 0.9644 (mp) cc_final: 0.8710 (mp) REVERT: x 75 GLU cc_start: 0.9121 (mp0) cc_final: 0.8884 (mp0) REVERT: y 21 LEU cc_start: 0.9461 (mm) cc_final: 0.9067 (mm) REVERT: y 25 GLN cc_start: 0.9396 (mm110) cc_final: 0.8916 (mt0) REVERT: y 31 GLN cc_start: 0.9232 (mt0) cc_final: 0.8830 (mp10) REVERT: y 44 LYS cc_start: 0.9226 (tttp) cc_final: 0.8797 (ttmm) REVERT: y 52 ARG cc_start: 0.8861 (mtt180) cc_final: 0.8556 (mtm180) REVERT: y 57 LEU cc_start: 0.9594 (pp) cc_final: 0.9302 (tt) REVERT: z 19 HIS cc_start: 0.8821 (m-70) cc_final: 0.8506 (m90) REVERT: z 20 LYS cc_start: 0.9354 (mttp) cc_final: 0.8965 (mttm) REVERT: z 55 LYS cc_start: 0.9295 (tppt) cc_final: 0.8566 (tptp) REVERT: B 9 ARG cc_start: 0.8495 (mtt90) cc_final: 0.8101 (mtt90) REVERT: B 47 TYR cc_start: 0.9177 (m-80) cc_final: 0.8714 (m-10) REVERT: C 25 ASN cc_start: 0.8637 (t0) cc_final: 0.8323 (t0) REVERT: C 31 GLU cc_start: 0.8705 (pt0) cc_final: 0.8457 (mp0) REVERT: C 32 LYS cc_start: 0.8321 (mmtt) cc_final: 0.7942 (mmmm) REVERT: C 49 LYS cc_start: 0.8195 (mtmt) cc_final: 0.7788 (mppt) REVERT: C 50 GLU cc_start: 0.6417 (mp0) cc_final: 0.5668 (mp0) REVERT: D 4 THR cc_start: 0.9474 (p) cc_final: 0.9189 (t) REVERT: D 14 ARG cc_start: 0.9309 (mtt180) cc_final: 0.8784 (ttm170) REVERT: D 26 ASN cc_start: 0.9150 (m-40) cc_final: 0.8766 (m-40) REVERT: D 28 ARG cc_start: 0.8956 (mtm-85) cc_final: 0.8641 (mtm-85) REVERT: E 41 ARG cc_start: 0.8519 (ttp80) cc_final: 0.8296 (tmm-80) REVERT: E 44 ARG cc_start: 0.8844 (ttm-80) cc_final: 0.8084 (mtp85) REVERT: G 8 MET cc_start: 0.8765 (mmm) cc_final: 0.8425 (mmm) REVERT: G 17 HIS cc_start: 0.8253 (m90) cc_final: 0.7867 (m90) REVERT: G 22 TRP cc_start: 0.8264 (p-90) cc_final: 0.7774 (p-90) REVERT: G 38 HIS cc_start: 0.9376 (m90) cc_final: 0.8846 (m90) REVERT: G 89 PHE cc_start: 0.7250 (m-80) cc_final: 0.6951 (m-80) REVERT: G 196 ASP cc_start: 0.8735 (t0) cc_final: 0.8463 (t70) REVERT: H 18 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8080 (p0) REVERT: H 28 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.7998 (t80) REVERT: H 40 GLN cc_start: 0.9352 (tt0) cc_final: 0.8760 (pt0) REVERT: H 122 GLN cc_start: 0.8623 (mt0) cc_final: 0.8352 (mp10) REVERT: H 138 GLN cc_start: 0.9205 (mt0) cc_final: 0.8930 (pt0) REVERT: H 151 GLU cc_start: 0.8653 (tp30) cc_final: 0.8435 (tp30) REVERT: H 165 GLU cc_start: 0.8374 (mt-10) cc_final: 0.7658 (mp0) REVERT: H 178 ARG cc_start: 0.8079 (tpp80) cc_final: 0.7508 (tpp80) REVERT: H 182 ASP cc_start: 0.8820 (t0) cc_final: 0.7682 (p0) REVERT: H 194 VAL cc_start: 0.7734 (OUTLIER) cc_final: 0.7488 (m) REVERT: I 62 ARG cc_start: 0.7859 (mmt90) cc_final: 0.7621 (mmt90) REVERT: I 70 GLN cc_start: 0.9429 (tp40) cc_final: 0.9149 (tp40) REVERT: I 123 MET cc_start: 0.7941 (OUTLIER) cc_final: 0.7668 (mtm) REVERT: I 170 LEU cc_start: 0.6781 (OUTLIER) cc_final: 0.6397 (pp) REVERT: J 19 ARG cc_start: 0.8749 (ttm170) cc_final: 0.8138 (ttm170) REVERT: J 76 ASN cc_start: 0.8522 (t0) cc_final: 0.8253 (m-40) REVERT: J 95 MET cc_start: 0.9087 (mmm) cc_final: 0.8767 (mmm) REVERT: J 104 ILE cc_start: 0.8792 (OUTLIER) cc_final: 0.8515 (pp) REVERT: J 111 ARG cc_start: 0.8981 (ppt170) cc_final: 0.8314 (ttp80) REVERT: J 125 LYS cc_start: 0.8513 (tptt) cc_final: 0.8165 (tptm) REVERT: K 1 MET cc_start: 0.8478 (ptp) cc_final: 0.8024 (ppp) REVERT: K 4 TYR cc_start: 0.7218 (m-80) cc_final: 0.6638 (m-80) REVERT: K 5 GLU cc_start: 0.7910 (tp30) cc_final: 0.7214 (tp30) REVERT: K 25 TYR cc_start: 0.8891 (m-10) cc_final: 0.8435 (m-10) REVERT: K 35 LYS cc_start: 0.7614 (tttp) cc_final: 0.7339 (tttm) REVERT: K 49 TYR cc_start: 0.7836 (p90) cc_final: 0.7608 (p90) REVERT: K 79 ARG cc_start: 0.8504 (ttm110) cc_final: 0.8270 (ttm-80) REVERT: K 90 MET cc_start: 0.8836 (mpp) cc_final: 0.8618 (mpp) REVERT: L 27 ASN cc_start: 0.8697 (m-40) cc_final: 0.8214 (t0) REVERT: L 29 LEU cc_start: 0.8659 (mm) cc_final: 0.8180 (mm) REVERT: L 100 MET cc_start: 0.8918 (OUTLIER) cc_final: 0.8693 (ppp) REVERT: L 102 TRP cc_start: 0.8846 (m-10) cc_final: 0.8392 (m-10) REVERT: M 10 LEU cc_start: 0.9279 (mm) cc_final: 0.8894 (mm) REVERT: M 42 GLU cc_start: 0.9158 (mm-30) cc_final: 0.8520 (mm-30) REVERT: M 44 PHE cc_start: 0.8928 (m-80) cc_final: 0.8406 (m-10) REVERT: M 75 GLN cc_start: 0.8860 (pp30) cc_final: 0.8380 (pp30) REVERT: N 87 MET cc_start: 0.9514 (mmp) cc_final: 0.9127 (mpp) REVERT: N 112 ARG cc_start: 0.7300 (ptm-80) cc_final: 0.6083 (ttp80) REVERT: O 15 HIS cc_start: 0.8298 (OUTLIER) cc_final: 0.7693 (m-70) REVERT: O 47 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8477 (mm-30) REVERT: O 63 ASP cc_start: 0.7165 (p0) cc_final: 0.6931 (p0) REVERT: O 64 GLN cc_start: 0.8533 (mm-40) cc_final: 0.8136 (mm-40) REVERT: P 35 ASP cc_start: 0.9265 (m-30) cc_final: 0.8987 (m-30) REVERT: P 51 PHE cc_start: 0.6416 (m-80) cc_final: 0.6072 (m-80) REVERT: Q 14 LYS cc_start: 0.8544 (mttm) cc_final: 0.8203 (mttm) REVERT: R 67 ASP cc_start: 0.9067 (t70) cc_final: 0.8795 (t0) REVERT: S 37 ASP cc_start: 0.7159 (t0) cc_final: 0.6929 (t70) REVERT: S 42 ASN cc_start: 0.8801 (t0) cc_final: 0.8367 (m-40) REVERT: S 88 MET cc_start: 0.8092 (mmp) cc_final: 0.7351 (mmp) REVERT: T 46 LYS cc_start: 0.9175 (mtmt) cc_final: 0.8710 (pttt) REVERT: T 53 ARG cc_start: 0.8773 (ptm-80) cc_final: 0.8492 (ptm-80) REVERT: U 1 MET cc_start: 0.8333 (tpt) cc_final: 0.7198 (tpt) REVERT: U 12 LYS cc_start: 0.9014 (mmmm) cc_final: 0.8726 (mmmm) REVERT: U 13 LYS cc_start: 0.8904 (mmtt) cc_final: 0.8636 (mmtt) REVERT: U 51 ARG cc_start: 0.8782 (ptm-80) cc_final: 0.8456 (tmm-80) REVERT: V 30 HIS cc_start: 0.8717 (t70) cc_final: 0.8230 (t-90) REVERT: W 51 GLN cc_start: 0.9693 (tm-30) cc_final: 0.8843 (tm-30) REVERT: W 52 ARG cc_start: 0.9419 (mtp85) cc_final: 0.8895 (mtm-85) REVERT: W 60 ARG cc_start: 0.8972 (mtt180) cc_final: 0.8640 (mtt90) REVERT: W 62 ARG cc_start: 0.8482 (mmm-85) cc_final: 0.7986 (mtp85) REVERT: X 65 MET cc_start: 0.7713 (tpt) cc_final: 0.7060 (tpp) REVERT: Y 12 GLN cc_start: 0.8474 (mt0) cc_final: 0.8134 (tp-100) REVERT: Y 23 ARG cc_start: 0.8755 (mmp80) cc_final: 0.8200 (mmp80) REVERT: Y 26 MET cc_start: 0.9024 (tpp) cc_final: 0.8633 (mmm) REVERT: Y 27 MET cc_start: 0.9487 (tmm) cc_final: 0.8854 (tmm) REVERT: Y 53 MET cc_start: 0.9024 (ptp) cc_final: 0.8288 (mtm) REVERT: Y 58 ASP cc_start: 0.9023 (t0) cc_final: 0.8414 (t0) REVERT: Y 81 GLN cc_start: 0.9019 (mm-40) cc_final: 0.8770 (mm110) REVERT: 8 94 MET cc_start: 0.7509 (ppp) cc_final: 0.7102 (ppp) REVERT: 8 98 LEU cc_start: 0.8824 (mp) cc_final: 0.8620 (mp) REVERT: 8 108 THR cc_start: 0.6443 (m) cc_final: 0.6130 (p) REVERT: 8 115 LYS cc_start: 0.8712 (mmtp) cc_final: 0.8393 (mmtp) REVERT: 8 131 MET cc_start: 0.6957 (mtt) cc_final: 0.6708 (mtt) outliers start: 396 outliers final: 322 residues processed: 1794 average time/residue: 1.4318 time to fit residues: 4429.0575 Evaluate side-chains 1909 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1559 time to evaluate : 6.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 57 HIS Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 88 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 100 ASN Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 123 ARG Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 9 GLN Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 76 LYS Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 25 VAL Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 50 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 24 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 53 MET Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 30 HIS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain G residue 14 HIS Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 99 MET Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 172 VAL Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 47 PHE Chi-restraints excluded: chain J residue 77 ASN Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 75 GLU Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 100 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 37 ILE Chi-restraints excluded: chain 8 residue 75 GLN Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 119 LEU Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 605 optimal weight: 20.0000 chunk 390 optimal weight: 40.0000 chunk 584 optimal weight: 30.0000 chunk 294 optimal weight: 6.9990 chunk 192 optimal weight: 0.9990 chunk 189 optimal weight: 20.0000 chunk 621 optimal weight: 10.0000 chunk 666 optimal weight: 30.0000 chunk 483 optimal weight: 7.9990 chunk 91 optimal weight: 8.9990 chunk 768 optimal weight: 6.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 2 GLN ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN I 58 GLN ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 61 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 30 HIS ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 2 ASN ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8362 moved from start: 0.3852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 157397 Z= 0.295 Angle : 0.691 14.925 235579 Z= 0.349 Chirality : 0.038 0.352 30117 Planarity : 0.005 0.101 12555 Dihedral : 24.151 175.626 79025 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 28.30 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.54 % Favored : 89.27 % Rotamer: Outliers : 7.51 % Allowed : 29.64 % Favored : 62.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.71 (0.11), residues: 5637 helix: -0.76 (0.12), residues: 1714 sheet: -2.10 (0.16), residues: 948 loop : -2.36 (0.11), residues: 2975 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP t 80 HIS 0.020 0.002 HIS P 21 PHE 0.057 0.002 PHE g 46 TYR 0.043 0.002 TYR I 75 ARG 0.015 0.001 ARG N 122 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2005 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1653 time to evaluate : 8.892 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 45 ASN cc_start: 0.8889 (m-40) cc_final: 0.8490 (m-40) REVERT: b 80 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8844 (tt) REVERT: b 101 ARG cc_start: 0.8330 (mmt90) cc_final: 0.7659 (mtt90) REVERT: b 144 GLU cc_start: 0.8484 (mt-10) cc_final: 0.7388 (mt-10) REVERT: b 146 LYS cc_start: 0.9474 (OUTLIER) cc_final: 0.9069 (mmmm) REVERT: b 180 MET cc_start: 0.8846 (mtp) cc_final: 0.8635 (mtp) REVERT: b 224 MET cc_start: 0.8540 (mtm) cc_final: 0.8051 (mmm) REVERT: b 250 GLN cc_start: 0.9129 (tm-30) cc_final: 0.8718 (tm-30) REVERT: b 260 LYS cc_start: 0.9305 (mtmm) cc_final: 0.8968 (mtmm) REVERT: c 39 ASP cc_start: 0.8845 (p0) cc_final: 0.8621 (p0) REVERT: c 49 GLN cc_start: 0.8973 (tt0) cc_final: 0.8648 (tp40) REVERT: c 130 GLN cc_start: 0.8820 (mp10) cc_final: 0.8511 (mp10) REVERT: d 1 MET cc_start: 0.7339 (ttp) cc_final: 0.6982 (ptm) REVERT: d 35 TYR cc_start: 0.9392 (t80) cc_final: 0.8814 (t80) REVERT: d 47 LYS cc_start: 0.8665 (OUTLIER) cc_final: 0.8288 (mttp) REVERT: d 61 ARG cc_start: 0.8746 (ttp80) cc_final: 0.8513 (ttp80) REVERT: d 78 TRP cc_start: 0.9139 (m100) cc_final: 0.8545 (m100) REVERT: d 90 GLN cc_start: 0.8646 (pp30) cc_final: 0.8005 (pp30) REVERT: d 91 ASP cc_start: 0.8471 (p0) cc_final: 0.8269 (p0) REVERT: d 191 ASP cc_start: 0.9287 (t0) cc_final: 0.8704 (t0) REVERT: d 194 LYS cc_start: 0.9423 (tptp) cc_final: 0.9084 (tptt) REVERT: d 195 GLN cc_start: 0.9400 (mm-40) cc_final: 0.8975 (mm-40) REVERT: e 4 HIS cc_start: 0.9430 (t70) cc_final: 0.9226 (t-170) REVERT: e 21 TYR cc_start: 0.6445 (m-80) cc_final: 0.6185 (m-80) REVERT: e 22 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8537 (p0) REVERT: e 56 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8844 (mm) REVERT: e 82 TYR cc_start: 0.8891 (t80) cc_final: 0.8323 (t80) REVERT: e 83 PRO cc_start: 0.9460 (Cg_endo) cc_final: 0.9141 (Cg_exo) REVERT: e 95 MET cc_start: 0.8711 (ttt) cc_final: 0.8371 (ttt) REVERT: e 114 ARG cc_start: 0.8681 (ptp90) cc_final: 0.8359 (ptp90) REVERT: e 129 MET cc_start: 0.8440 (ppp) cc_final: 0.8133 (ppp) REVERT: f 2 ARG cc_start: 0.6098 (mpt180) cc_final: 0.5774 (mpp-170) REVERT: f 41 GLU cc_start: 0.8722 (OUTLIER) cc_final: 0.8366 (mp0) REVERT: f 61 TRP cc_start: 0.8868 (OUTLIER) cc_final: 0.8074 (t-100) REVERT: f 74 MET cc_start: 0.8291 (ptt) cc_final: 0.8082 (ppp) REVERT: f 123 GLU cc_start: 0.8589 (tp30) cc_final: 0.8249 (tp30) REVERT: f 151 ARG cc_start: 0.8913 (mtp85) cc_final: 0.8423 (mtp85) REVERT: g 18 GLN cc_start: 0.9258 (pm20) cc_final: 0.8626 (pp30) REVERT: g 27 ARG cc_start: 0.9469 (ptt-90) cc_final: 0.9187 (ptt90) REVERT: g 33 GLN cc_start: 0.9379 (tp40) cc_final: 0.8585 (tm-30) REVERT: g 45 GLU cc_start: 0.8725 (pp20) cc_final: 0.8453 (pp20) REVERT: g 46 PHE cc_start: 0.9140 (m-80) cc_final: 0.8627 (m-80) REVERT: j 34 ARG cc_start: 0.9419 (mtp85) cc_final: 0.9006 (ttp80) REVERT: j 35 ARG cc_start: 0.9299 (mmt-90) cc_final: 0.8883 (mmp80) REVERT: j 52 ASP cc_start: 0.8616 (m-30) cc_final: 0.8073 (m-30) REVERT: j 53 TYR cc_start: 0.8867 (m-80) cc_final: 0.8456 (m-80) REVERT: j 75 TYR cc_start: 0.9098 (m-80) cc_final: 0.8554 (m-10) REVERT: j 98 GLU cc_start: 0.8992 (pp20) cc_final: 0.8740 (pp20) REVERT: j 99 ARG cc_start: 0.9159 (mmm-85) cc_final: 0.8758 (mmm-85) REVERT: j 108 MET cc_start: 0.9042 (OUTLIER) cc_final: 0.8778 (mmt) REVERT: k 1 MET cc_start: 0.8180 (ppp) cc_final: 0.7555 (ppp) REVERT: k 18 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.7999 (mtm-85) REVERT: k 20 MET cc_start: 0.9127 (tpp) cc_final: 0.8706 (tpp) REVERT: k 53 LYS cc_start: 0.9070 (mttt) cc_final: 0.8679 (mmtt) REVERT: k 66 LYS cc_start: 0.9060 (mtpt) cc_final: 0.8616 (ttmt) REVERT: k 87 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9320 (mm) REVERT: k 92 GLU cc_start: 0.9108 (tp30) cc_final: 0.8821 (mp0) REVERT: l 54 GLN cc_start: 0.8878 (tt0) cc_final: 0.8627 (tt0) REVERT: l 58 TYR cc_start: 0.8803 (p90) cc_final: 0.8289 (p90) REVERT: l 59 ARG cc_start: 0.8831 (ttt-90) cc_final: 0.8613 (ttt-90) REVERT: l 69 ARG cc_start: 0.8523 (mmm-85) cc_final: 0.7731 (mmm-85) REVERT: l 106 GLU cc_start: 0.9431 (tt0) cc_final: 0.9105 (tt0) REVERT: l 107 PHE cc_start: 0.9348 (m-80) cc_final: 0.8040 (m-80) REVERT: m 14 LYS cc_start: 0.8989 (ptpt) cc_final: 0.8557 (tptt) REVERT: m 68 PHE cc_start: 0.8179 (t80) cc_final: 0.7115 (t80) REVERT: m 70 ASP cc_start: 0.8901 (p0) cc_final: 0.8514 (p0) REVERT: m 105 MET cc_start: 0.9392 (tpt) cc_final: 0.9030 (tpt) REVERT: m 115 GLU cc_start: 0.9167 (tp30) cc_final: 0.8865 (tp30) REVERT: m 118 LYS cc_start: 0.9377 (ttmt) cc_final: 0.8948 (ttpp) REVERT: n 5 LYS cc_start: 0.9630 (mtpp) cc_final: 0.9319 (mtmm) REVERT: n 10 LEU cc_start: 0.8620 (mt) cc_final: 0.8362 (mp) REVERT: n 18 GLN cc_start: 0.9438 (tt0) cc_final: 0.9193 (tt0) REVERT: n 20 MET cc_start: 0.9376 (tmm) cc_final: 0.8958 (tmm) REVERT: n 40 LYS cc_start: 0.9321 (mttp) cc_final: 0.9073 (mptt) REVERT: n 45 ARG cc_start: 0.9456 (mtm180) cc_final: 0.9252 (mtm180) REVERT: n 79 LEU cc_start: 0.9572 (mt) cc_final: 0.9302 (mp) REVERT: o 31 THR cc_start: 0.7743 (m) cc_final: 0.7130 (p) REVERT: o 34 HIS cc_start: 0.7699 (OUTLIER) cc_final: 0.5918 (m170) REVERT: o 43 ASN cc_start: 0.9407 (OUTLIER) cc_final: 0.8875 (p0) REVERT: o 53 THR cc_start: 0.8832 (p) cc_final: 0.8513 (t) REVERT: o 54 VAL cc_start: 0.7906 (OUTLIER) cc_final: 0.7230 (t) REVERT: o 98 GLN cc_start: 0.9215 (tp-100) cc_final: 0.8556 (tp-100) REVERT: p 50 ARG cc_start: 0.8961 (OUTLIER) cc_final: 0.8445 (ttp80) REVERT: p 93 LYS cc_start: 0.9422 (tppt) cc_final: 0.8962 (tppt) REVERT: p 97 TYR cc_start: 0.9172 (m-80) cc_final: 0.8521 (m-80) REVERT: q 27 ARG cc_start: 0.9165 (mtp-110) cc_final: 0.8320 (mtm180) REVERT: q 30 VAL cc_start: 0.9265 (t) cc_final: 0.8918 (p) REVERT: q 48 ASP cc_start: 0.8011 (m-30) cc_final: 0.7730 (m-30) REVERT: q 52 ARG cc_start: 0.9309 (OUTLIER) cc_final: 0.8767 (ttp80) REVERT: q 58 GLN cc_start: 0.9153 (OUTLIER) cc_final: 0.8805 (mm-40) REVERT: q 60 TRP cc_start: 0.9221 (m-10) cc_final: 0.8945 (m-10) REVERT: q 116 LEU cc_start: 0.9032 (tp) cc_final: 0.8698 (pp) REVERT: r 11 GLN cc_start: 0.9054 (mp10) cc_final: 0.8470 (mp10) REVERT: r 24 LYS cc_start: 0.9630 (tttm) cc_final: 0.9360 (ptmm) REVERT: r 34 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7574 (mm-30) REVERT: r 45 GLU cc_start: 0.9039 (tp30) cc_final: 0.7919 (pp20) REVERT: r 80 ARG cc_start: 0.9098 (mtm-85) cc_final: 0.8662 (mtm-85) REVERT: r 84 ARG cc_start: 0.8396 (ttm170) cc_final: 0.8078 (ttm110) REVERT: r 87 GLN cc_start: 0.8660 (tm-30) cc_final: 0.8007 (tm-30) REVERT: s 8 ARG cc_start: 0.9072 (mtp85) cc_final: 0.8848 (ptp-110) REVERT: s 18 ARG cc_start: 0.9270 (ptp90) cc_final: 0.8724 (ptp90) REVERT: s 25 ARG cc_start: 0.7471 (ttm110) cc_final: 0.7176 (ttm110) REVERT: s 52 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7524 (tm-30) REVERT: s 86 MET cc_start: 0.8719 (tmm) cc_final: 0.8480 (tpp) REVERT: s 99 ARG cc_start: 0.8835 (mtt-85) cc_final: 0.8198 (mtt90) REVERT: t 27 SER cc_start: 0.9187 (m) cc_final: 0.8962 (t) REVERT: t 56 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7558 (mt-10) REVERT: t 89 GLU cc_start: 0.8093 (pm20) cc_final: 0.7867 (pm20) REVERT: t 91 GLN cc_start: 0.7508 (pm20) cc_final: 0.6784 (pp30) REVERT: t 93 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7208 (tt) REVERT: u 36 GLU cc_start: 0.8804 (pt0) cc_final: 0.8149 (pm20) REVERT: u 42 LYS cc_start: 0.9662 (mttp) cc_final: 0.9283 (mmmm) REVERT: u 59 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8623 (tp30) REVERT: v 2 PHE cc_start: 0.8909 (m-80) cc_final: 0.8575 (m-80) REVERT: v 7 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8823 (mp0) REVERT: v 20 LEU cc_start: 0.9372 (pp) cc_final: 0.8926 (tt) REVERT: v 25 LYS cc_start: 0.9632 (mttt) cc_final: 0.9295 (mmmm) REVERT: v 50 MET cc_start: 0.9053 (mtm) cc_final: 0.8705 (mtm) REVERT: v 56 PHE cc_start: 0.9576 (t80) cc_final: 0.9362 (t80) REVERT: v 75 GLN cc_start: 0.8586 (tp40) cc_final: 0.8075 (tt0) REVERT: v 87 GLN cc_start: 0.7215 (mp10) cc_final: 0.6931 (mp10) REVERT: w 13 GLU cc_start: 0.8233 (tt0) cc_final: 0.7915 (tt0) REVERT: w 15 LYS cc_start: 0.9127 (mmtm) cc_final: 0.8926 (mmtm) REVERT: w 51 ARG cc_start: 0.9182 (ptm-80) cc_final: 0.8353 (ptm-80) REVERT: w 52 ASP cc_start: 0.9066 (t0) cc_final: 0.8748 (t0) REVERT: w 56 PHE cc_start: 0.9174 (p90) cc_final: 0.8614 (p90) REVERT: w 66 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8168 (tm-30) REVERT: x 31 ASN cc_start: 0.8978 (t0) cc_final: 0.8616 (t0) REVERT: x 36 ARG cc_start: 0.8638 (ttp-170) cc_final: 0.8434 (ptm160) REVERT: x 42 GLU cc_start: 0.7764 (mp0) cc_final: 0.7044 (tt0) REVERT: x 43 LYS cc_start: 0.8664 (mmtt) cc_final: 0.8431 (mmmt) REVERT: x 49 ARG cc_start: 0.8753 (ttt90) cc_final: 0.8199 (tpt-90) REVERT: x 75 GLU cc_start: 0.9078 (mp0) cc_final: 0.8792 (mp0) REVERT: y 44 LYS cc_start: 0.9191 (tttp) cc_final: 0.8775 (ttmm) REVERT: y 52 ARG cc_start: 0.8824 (mtt180) cc_final: 0.8522 (mtm180) REVERT: y 57 LEU cc_start: 0.9626 (pp) cc_final: 0.9420 (tt) REVERT: z 19 HIS cc_start: 0.8745 (m-70) cc_final: 0.8467 (m90) REVERT: z 55 LYS cc_start: 0.9295 (tppt) cc_final: 0.8579 (tptp) REVERT: B 9 ARG cc_start: 0.8516 (mtt90) cc_final: 0.8144 (mtt90) REVERT: B 47 TYR cc_start: 0.9285 (m-80) cc_final: 0.8863 (m-10) REVERT: C 31 GLU cc_start: 0.8719 (pt0) cc_final: 0.8505 (mp0) REVERT: C 32 LYS cc_start: 0.8300 (mmtt) cc_final: 0.7877 (mmmm) REVERT: C 49 LYS cc_start: 0.8216 (mtmt) cc_final: 0.7838 (mppt) REVERT: C 50 GLU cc_start: 0.6640 (mp0) cc_final: 0.5890 (mp0) REVERT: D 4 THR cc_start: 0.9446 (p) cc_final: 0.9222 (t) REVERT: D 14 ARG cc_start: 0.9284 (mtt180) cc_final: 0.8734 (ttm170) REVERT: D 26 ASN cc_start: 0.9119 (m-40) cc_final: 0.8713 (m-40) REVERT: D 28 ARG cc_start: 0.9008 (mtm-85) cc_final: 0.8443 (mtm-85) REVERT: E 41 ARG cc_start: 0.8506 (ttp80) cc_final: 0.8271 (tmm-80) REVERT: E 44 ARG cc_start: 0.8858 (ttm-80) cc_final: 0.8090 (mtp85) REVERT: F 1 MET cc_start: 0.7702 (mpp) cc_final: 0.7255 (mpp) REVERT: G 8 MET cc_start: 0.8710 (mmm) cc_final: 0.8342 (mmm) REVERT: G 17 HIS cc_start: 0.8326 (m90) cc_final: 0.7961 (m90) REVERT: G 22 TRP cc_start: 0.8298 (p-90) cc_final: 0.7842 (p-90) REVERT: G 38 HIS cc_start: 0.9356 (m90) cc_final: 0.8877 (m90) REVERT: G 90 PHE cc_start: 0.7875 (p90) cc_final: 0.7222 (p90) REVERT: G 196 ASP cc_start: 0.8713 (t0) cc_final: 0.8372 (t0) REVERT: H 28 PHE cc_start: 0.8573 (OUTLIER) cc_final: 0.7989 (t80) REVERT: H 122 GLN cc_start: 0.8595 (mt0) cc_final: 0.8344 (mp10) REVERT: H 126 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.6488 (mtm180) REVERT: H 138 GLN cc_start: 0.9102 (mt0) cc_final: 0.8846 (pt0) REVERT: H 165 GLU cc_start: 0.8367 (mt-10) cc_final: 0.7920 (tm-30) REVERT: H 182 ASP cc_start: 0.8845 (t0) cc_final: 0.7723 (p0) REVERT: H 194 VAL cc_start: 0.7750 (OUTLIER) cc_final: 0.7508 (m) REVERT: I 58 GLN cc_start: 0.7377 (tp-100) cc_final: 0.6879 (tp-100) REVERT: I 62 ARG cc_start: 0.8078 (mmt90) cc_final: 0.7863 (mmp80) REVERT: I 70 GLN cc_start: 0.9393 (tp40) cc_final: 0.9081 (tp40) REVERT: I 75 TYR cc_start: 0.9432 (t80) cc_final: 0.9158 (t80) REVERT: I 123 MET cc_start: 0.7900 (OUTLIER) cc_final: 0.7636 (mtm) REVERT: I 170 LEU cc_start: 0.6656 (OUTLIER) cc_final: 0.6263 (pp) REVERT: J 81 GLN cc_start: 0.8769 (OUTLIER) cc_final: 0.8487 (mt0) REVERT: J 104 ILE cc_start: 0.8703 (OUTLIER) cc_final: 0.8403 (pp) REVERT: J 111 ARG cc_start: 0.8892 (ppt170) cc_final: 0.8212 (ttp80) REVERT: J 125 LYS cc_start: 0.8451 (tptt) cc_final: 0.8175 (tptm) REVERT: K 1 MET cc_start: 0.8462 (ptp) cc_final: 0.8049 (ppp) REVERT: K 4 TYR cc_start: 0.7212 (m-80) cc_final: 0.6528 (m-80) REVERT: K 5 GLU cc_start: 0.7896 (tp30) cc_final: 0.7604 (tp30) REVERT: K 25 TYR cc_start: 0.8889 (m-10) cc_final: 0.8497 (m-10) REVERT: K 64 VAL cc_start: 0.8315 (p) cc_final: 0.8069 (p) REVERT: K 79 ARG cc_start: 0.8462 (ttm110) cc_final: 0.8216 (ttm-80) REVERT: L 27 ASN cc_start: 0.8698 (m-40) cc_final: 0.8212 (t0) REVERT: L 29 LEU cc_start: 0.8641 (mm) cc_final: 0.8205 (mm) REVERT: L 98 LEU cc_start: 0.8384 (mt) cc_final: 0.7832 (mt) REVERT: L 102 TRP cc_start: 0.8844 (m-10) cc_final: 0.8411 (m-10) REVERT: M 42 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8853 (mm-30) REVERT: M 75 GLN cc_start: 0.8846 (pp30) cc_final: 0.8437 (pp30) REVERT: N 37 TYR cc_start: 0.7268 (OUTLIER) cc_final: 0.6700 (m-80) REVERT: N 79 ARG cc_start: 0.8946 (mtm-85) cc_final: 0.8325 (mtm-85) REVERT: N 87 MET cc_start: 0.9498 (mmp) cc_final: 0.9085 (mpp) REVERT: O 15 HIS cc_start: 0.8300 (OUTLIER) cc_final: 0.7632 (m90) REVERT: O 47 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8418 (mm-30) REVERT: O 63 ASP cc_start: 0.7177 (p0) cc_final: 0.6931 (p0) REVERT: O 64 GLN cc_start: 0.8495 (mm-40) cc_final: 0.8097 (mm-40) REVERT: P 35 ASP cc_start: 0.9231 (m-30) cc_final: 0.8877 (m-30) REVERT: P 51 PHE cc_start: 0.6153 (m-80) cc_final: 0.5837 (m-80) REVERT: Q 14 LYS cc_start: 0.8449 (mttm) cc_final: 0.8091 (mttm) REVERT: R 90 HIS cc_start: 0.7446 (OUTLIER) cc_final: 0.6886 (m-70) REVERT: S 37 ASP cc_start: 0.7195 (t0) cc_final: 0.6964 (t70) REVERT: S 42 ASN cc_start: 0.8839 (t0) cc_final: 0.8395 (m-40) REVERT: S 88 MET cc_start: 0.8019 (mmp) cc_final: 0.7310 (mmp) REVERT: T 39 GLN cc_start: 0.9164 (tp40) cc_final: 0.8934 (mt0) REVERT: T 46 LYS cc_start: 0.9143 (mtmt) cc_final: 0.8606 (pttp) REVERT: T 52 ARG cc_start: 0.9054 (ttm-80) cc_final: 0.8640 (mtt90) REVERT: T 63 ARG cc_start: 0.8567 (mmm160) cc_final: 0.7931 (mmm160) REVERT: U 1 MET cc_start: 0.8412 (tpt) cc_final: 0.7299 (tpt) REVERT: U 12 LYS cc_start: 0.8894 (mmmm) cc_final: 0.8456 (mmmm) REVERT: U 13 LYS cc_start: 0.8917 (mmtt) cc_final: 0.8558 (mmtt) REVERT: U 32 PHE cc_start: 0.8948 (p90) cc_final: 0.8589 (p90) REVERT: U 51 ARG cc_start: 0.8817 (ptm-80) cc_final: 0.8583 (tmm-80) REVERT: V 26 ARG cc_start: 0.8106 (mpp80) cc_final: 0.7549 (mtm-85) REVERT: V 30 HIS cc_start: 0.8377 (t-90) cc_final: 0.8109 (t-90) REVERT: W 51 GLN cc_start: 0.9686 (tm-30) cc_final: 0.8821 (tm-30) REVERT: W 52 ARG cc_start: 0.9435 (mtp85) cc_final: 0.8899 (mtm-85) REVERT: W 60 ARG cc_start: 0.8967 (mtt180) cc_final: 0.8635 (mtt90) REVERT: W 62 ARG cc_start: 0.8442 (mmm-85) cc_final: 0.8039 (mtp85) REVERT: X 60 PHE cc_start: 0.7306 (t80) cc_final: 0.6828 (t80) REVERT: X 65 MET cc_start: 0.7595 (tpt) cc_final: 0.6998 (tpp) REVERT: Y 12 GLN cc_start: 0.8438 (mt0) cc_final: 0.8078 (tp-100) REVERT: Y 23 ARG cc_start: 0.8813 (mmp80) cc_final: 0.8260 (mmp80) REVERT: Y 26 MET cc_start: 0.9033 (tpp) cc_final: 0.8793 (mmt) REVERT: Y 27 MET cc_start: 0.9481 (tmm) cc_final: 0.8820 (tmm) REVERT: Y 58 ASP cc_start: 0.8947 (t0) cc_final: 0.8443 (t0) REVERT: Y 77 ASN cc_start: 0.8792 (m-40) cc_final: 0.8517 (p0) REVERT: Y 81 GLN cc_start: 0.8960 (mm-40) cc_final: 0.8683 (mm110) REVERT: 8 94 MET cc_start: 0.7336 (ppp) cc_final: 0.6925 (ppp) REVERT: 8 98 LEU cc_start: 0.8825 (mp) cc_final: 0.8586 (mp) REVERT: 8 108 THR cc_start: 0.6482 (m) cc_final: 0.6156 (p) REVERT: 8 115 LYS cc_start: 0.8712 (mmtp) cc_final: 0.8395 (mmtp) REVERT: 8 131 MET cc_start: 0.7006 (mtt) cc_final: 0.6684 (mtt) outliers start: 352 outliers final: 288 residues processed: 1830 average time/residue: 1.3168 time to fit residues: 4080.3097 Evaluate side-chains 1907 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 1592 time to evaluate : 6.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 24 VAL Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 92 HIS Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 22 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 45 GLN Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 50 ARG Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 99 LEU Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain G residue 14 HIS Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 123 LEU Chi-restraints excluded: chain H residue 126 ARG Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 172 VAL Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 73 ASN Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 47 PHE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 81 GLN Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 37 TYR Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 37 ILE Chi-restraints excluded: chain 8 residue 75 GLN Chi-restraints excluded: chain 8 residue 77 TYR Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 119 LEU Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 128 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 889 optimal weight: 10.0000 chunk 937 optimal weight: 10.0000 chunk 855 optimal weight: 10.0000 chunk 911 optimal weight: 30.0000 chunk 936 optimal weight: 10.0000 chunk 548 optimal weight: 50.0000 chunk 397 optimal weight: 30.0000 chunk 715 optimal weight: 20.0000 chunk 279 optimal weight: 7.9990 chunk 823 optimal weight: 10.0000 chunk 862 optimal weight: 10.0000 overall best weight: 9.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN d 41 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 29 HIS ** m 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 43 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 35 ASN ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN T 61 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.4047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.159 157397 Z= 0.413 Angle : 0.785 15.316 235579 Z= 0.394 Chirality : 0.042 0.307 30117 Planarity : 0.006 0.084 12555 Dihedral : 24.256 178.592 79023 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 35.12 Ramachandran Plot: Outliers : 0.20 % Allowed : 13.07 % Favored : 86.73 % Rotamer: Outliers : 7.85 % Allowed : 30.05 % Favored : 62.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.10), residues: 5637 helix: -0.97 (0.12), residues: 1723 sheet: -2.05 (0.16), residues: 934 loop : -2.49 (0.11), residues: 2980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP t 80 HIS 0.028 0.002 HIS P 21 PHE 0.056 0.003 PHE g 46 TYR 0.035 0.003 TYR I 75 ARG 0.019 0.001 ARG N 122 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1944 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1576 time to evaluate : 6.183 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 45 ASN cc_start: 0.8902 (m-40) cc_final: 0.8479 (m-40) REVERT: b 57 HIS cc_start: 0.8517 (OUTLIER) cc_final: 0.7051 (t-90) REVERT: b 80 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8868 (tt) REVERT: b 101 ARG cc_start: 0.8360 (mmt90) cc_final: 0.7865 (mtt90) REVERT: b 144 GLU cc_start: 0.8546 (mt-10) cc_final: 0.7279 (mt-10) REVERT: b 146 LYS cc_start: 0.9483 (OUTLIER) cc_final: 0.9007 (mmmm) REVERT: b 180 MET cc_start: 0.8883 (mtp) cc_final: 0.8663 (mtp) REVERT: b 260 LYS cc_start: 0.9267 (mtmm) cc_final: 0.8965 (mtmm) REVERT: c 49 GLN cc_start: 0.9008 (tt0) cc_final: 0.8476 (tt0) REVERT: c 130 GLN cc_start: 0.8895 (mp10) cc_final: 0.8578 (mp10) REVERT: c 160 LYS cc_start: 0.9200 (mtmm) cc_final: 0.8740 (ttmm) REVERT: d 1 MET cc_start: 0.7435 (ttp) cc_final: 0.7029 (ptm) REVERT: d 47 LYS cc_start: 0.8640 (OUTLIER) cc_final: 0.8352 (mttp) REVERT: d 61 ARG cc_start: 0.8788 (ttp80) cc_final: 0.8577 (ttp80) REVERT: d 78 TRP cc_start: 0.9154 (m100) cc_final: 0.8581 (m100) REVERT: d 90 GLN cc_start: 0.8690 (pp30) cc_final: 0.8379 (pp30) REVERT: d 194 LYS cc_start: 0.9419 (tptp) cc_final: 0.9129 (tptt) REVERT: e 56 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8900 (mm) REVERT: e 82 TYR cc_start: 0.8907 (t80) cc_final: 0.8369 (t80) REVERT: e 83 PRO cc_start: 0.9462 (Cg_endo) cc_final: 0.9166 (Cg_exo) REVERT: e 95 MET cc_start: 0.8710 (ttt) cc_final: 0.8365 (ttt) REVERT: f 2 ARG cc_start: 0.6065 (mpt180) cc_final: 0.5726 (mpp-170) REVERT: f 41 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8350 (mp0) REVERT: f 61 TRP cc_start: 0.8883 (OUTLIER) cc_final: 0.8134 (t-100) REVERT: f 123 GLU cc_start: 0.8559 (tp30) cc_final: 0.8210 (tp30) REVERT: f 151 ARG cc_start: 0.8922 (mtp85) cc_final: 0.8439 (mtp85) REVERT: g 27 ARG cc_start: 0.9491 (ptt-90) cc_final: 0.9203 (ptt90) REVERT: g 33 GLN cc_start: 0.9453 (tp40) cc_final: 0.8643 (tm-30) REVERT: g 46 PHE cc_start: 0.9238 (m-80) cc_final: 0.8927 (m-80) REVERT: j 34 ARG cc_start: 0.9447 (mtp85) cc_final: 0.9066 (ttp80) REVERT: j 52 ASP cc_start: 0.8617 (m-30) cc_final: 0.7874 (m-30) REVERT: j 75 TYR cc_start: 0.9091 (m-80) cc_final: 0.8588 (m-10) REVERT: j 99 ARG cc_start: 0.9176 (mmm-85) cc_final: 0.8923 (mmm-85) REVERT: j 108 MET cc_start: 0.9048 (OUTLIER) cc_final: 0.8686 (mmt) REVERT: k 1 MET cc_start: 0.8218 (ppp) cc_final: 0.7732 (ppp) REVERT: k 18 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7989 (mtm-85) REVERT: k 20 MET cc_start: 0.9161 (tpp) cc_final: 0.8727 (tpp) REVERT: k 53 LYS cc_start: 0.9088 (mttt) cc_final: 0.8659 (mmtt) REVERT: k 59 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9069 (mtmm) REVERT: k 66 LYS cc_start: 0.9139 (mtpt) cc_final: 0.8647 (ttmt) REVERT: k 87 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9330 (mm) REVERT: k 92 GLU cc_start: 0.9126 (tp30) cc_final: 0.8807 (mp0) REVERT: l 54 GLN cc_start: 0.8924 (tt0) cc_final: 0.8690 (tt0) REVERT: l 58 TYR cc_start: 0.8790 (p90) cc_final: 0.8313 (p90) REVERT: l 69 ARG cc_start: 0.8656 (mmm-85) cc_final: 0.7932 (mmm-85) REVERT: l 106 GLU cc_start: 0.9484 (tt0) cc_final: 0.9075 (tt0) REVERT: l 107 PHE cc_start: 0.9321 (m-80) cc_final: 0.8124 (m-80) REVERT: m 68 PHE cc_start: 0.8232 (t80) cc_final: 0.7236 (t80) REVERT: m 70 ASP cc_start: 0.8928 (p0) cc_final: 0.8552 (p0) REVERT: m 105 MET cc_start: 0.9430 (tpt) cc_final: 0.9019 (tpt) REVERT: m 115 GLU cc_start: 0.9185 (tp30) cc_final: 0.8804 (tp30) REVERT: m 118 LYS cc_start: 0.9379 (ttmt) cc_final: 0.8933 (ttpp) REVERT: n 5 LYS cc_start: 0.9603 (mtpp) cc_final: 0.9273 (mtmm) REVERT: n 20 MET cc_start: 0.9357 (tmm) cc_final: 0.8958 (tmm) REVERT: n 40 LYS cc_start: 0.9288 (mttp) cc_final: 0.8948 (mttt) REVERT: n 45 ARG cc_start: 0.9464 (mtm180) cc_final: 0.9248 (mtm180) REVERT: n 46 ARG cc_start: 0.8908 (mtp180) cc_final: 0.8301 (ttm110) REVERT: o 31 THR cc_start: 0.7857 (m) cc_final: 0.7237 (p) REVERT: o 34 HIS cc_start: 0.7869 (OUTLIER) cc_final: 0.6094 (m170) REVERT: o 43 ASN cc_start: 0.9407 (OUTLIER) cc_final: 0.8903 (p0) REVERT: o 53 THR cc_start: 0.8856 (p) cc_final: 0.8470 (t) REVERT: o 54 VAL cc_start: 0.7931 (OUTLIER) cc_final: 0.7249 (t) REVERT: o 98 GLN cc_start: 0.9209 (tp-100) cc_final: 0.8563 (tp-100) REVERT: p 50 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8554 (ttp80) REVERT: p 93 LYS cc_start: 0.9418 (tppt) cc_final: 0.8959 (tppt) REVERT: p 97 TYR cc_start: 0.9222 (m-80) cc_final: 0.8431 (m-80) REVERT: p 100 ARG cc_start: 0.9215 (ttm110) cc_final: 0.8830 (ttm110) REVERT: q 27 ARG cc_start: 0.9203 (mtp-110) cc_final: 0.8605 (mtm180) REVERT: q 30 VAL cc_start: 0.9276 (t) cc_final: 0.8939 (p) REVERT: q 44 TYR cc_start: 0.9138 (m-80) cc_final: 0.8644 (m-80) REVERT: q 48 ASP cc_start: 0.8064 (m-30) cc_final: 0.7844 (m-30) REVERT: q 52 ARG cc_start: 0.9334 (OUTLIER) cc_final: 0.8718 (ptp90) REVERT: q 58 GLN cc_start: 0.9154 (OUTLIER) cc_final: 0.8793 (mm-40) REVERT: q 60 TRP cc_start: 0.9252 (m-10) cc_final: 0.8983 (m-10) REVERT: q 102 LYS cc_start: 0.9070 (OUTLIER) cc_final: 0.8834 (mmmm) REVERT: r 11 GLN cc_start: 0.9124 (mp10) cc_final: 0.8818 (mp10) REVERT: r 24 LYS cc_start: 0.9646 (tttm) cc_final: 0.9396 (ptmm) REVERT: r 34 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7605 (mm-30) REVERT: r 45 GLU cc_start: 0.9056 (tp30) cc_final: 0.8811 (tp30) REVERT: r 78 ARG cc_start: 0.8938 (tpp80) cc_final: 0.8726 (tpp80) REVERT: r 80 ARG cc_start: 0.9113 (mtm-85) cc_final: 0.8734 (mtm-85) REVERT: r 84 ARG cc_start: 0.8431 (ttm170) cc_final: 0.8113 (ttm110) REVERT: r 87 GLN cc_start: 0.8734 (tm-30) cc_final: 0.8063 (tm-30) REVERT: s 15 GLN cc_start: 0.8541 (pm20) cc_final: 0.7931 (pm20) REVERT: s 52 GLU cc_start: 0.8068 (tm-30) cc_final: 0.7633 (tm-30) REVERT: s 78 GLU cc_start: 0.7237 (tp30) cc_final: 0.7006 (tp30) REVERT: s 83 LYS cc_start: 0.8714 (OUTLIER) cc_final: 0.8500 (tptt) REVERT: s 86 MET cc_start: 0.8827 (tmm) cc_final: 0.8554 (tpp) REVERT: s 99 ARG cc_start: 0.8864 (mtt-85) cc_final: 0.8191 (mtt90) REVERT: t 27 SER cc_start: 0.9226 (m) cc_final: 0.8913 (t) REVERT: t 56 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7600 (mt-10) REVERT: t 91 GLN cc_start: 0.7571 (pm20) cc_final: 0.6801 (pp30) REVERT: t 93 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7256 (tt) REVERT: u 36 GLU cc_start: 0.8810 (pt0) cc_final: 0.8063 (pp20) REVERT: u 42 LYS cc_start: 0.9668 (mttp) cc_final: 0.9248 (mmmm) REVERT: u 61 GLU cc_start: 0.9035 (mp0) cc_final: 0.8791 (mp0) REVERT: v 2 PHE cc_start: 0.8911 (m-80) cc_final: 0.8509 (m-80) REVERT: v 7 GLU cc_start: 0.9248 (mt-10) cc_final: 0.8837 (mp0) REVERT: v 11 GLU cc_start: 0.9409 (pm20) cc_final: 0.9069 (pm20) REVERT: v 12 GLN cc_start: 0.8186 (mm-40) cc_final: 0.7152 (mm-40) REVERT: v 20 LEU cc_start: 0.9397 (pp) cc_final: 0.9003 (tt) REVERT: v 25 LYS cc_start: 0.9627 (mttt) cc_final: 0.9300 (mmmm) REVERT: v 50 MET cc_start: 0.9100 (mtm) cc_final: 0.8729 (mtm) REVERT: v 56 PHE cc_start: 0.9571 (t80) cc_final: 0.9342 (t80) REVERT: v 61 LEU cc_start: 0.9501 (mp) cc_final: 0.9266 (mp) REVERT: v 75 GLN cc_start: 0.8619 (tp40) cc_final: 0.8132 (tt0) REVERT: v 87 GLN cc_start: 0.7182 (mp10) cc_final: 0.6842 (mp10) REVERT: w 13 GLU cc_start: 0.8235 (tt0) cc_final: 0.7978 (tt0) REVERT: w 52 ASP cc_start: 0.9104 (t0) cc_final: 0.8888 (t0) REVERT: w 66 GLU cc_start: 0.8638 (tm-30) cc_final: 0.8024 (tm-30) REVERT: x 9 LYS cc_start: 0.8715 (mmmm) cc_final: 0.8412 (mtpp) REVERT: x 31 ASN cc_start: 0.9049 (t0) cc_final: 0.8730 (t0) REVERT: x 42 GLU cc_start: 0.7979 (mp0) cc_final: 0.7084 (tt0) REVERT: x 43 LYS cc_start: 0.8742 (mmtt) cc_final: 0.8460 (mmmt) REVERT: x 49 ARG cc_start: 0.8773 (ttt90) cc_final: 0.8205 (tpt-90) REVERT: x 75 GLU cc_start: 0.9109 (mp0) cc_final: 0.8862 (mp0) REVERT: y 44 LYS cc_start: 0.9244 (tttp) cc_final: 0.8855 (ttmm) REVERT: y 52 ARG cc_start: 0.8860 (mtt180) cc_final: 0.8576 (mtm180) REVERT: z 19 HIS cc_start: 0.8820 (m-70) cc_final: 0.8532 (m90) REVERT: z 20 LYS cc_start: 0.9328 (mttp) cc_final: 0.8980 (mttm) REVERT: z 55 LYS cc_start: 0.9296 (tppt) cc_final: 0.8561 (tptp) REVERT: B 9 ARG cc_start: 0.8484 (mtt90) cc_final: 0.8084 (mtt90) REVERT: B 47 TYR cc_start: 0.9224 (m-80) cc_final: 0.8747 (m-10) REVERT: C 31 GLU cc_start: 0.8719 (pt0) cc_final: 0.8472 (mp0) REVERT: C 32 LYS cc_start: 0.8342 (mmtt) cc_final: 0.7805 (mmmm) REVERT: C 49 LYS cc_start: 0.8198 (mtmt) cc_final: 0.7824 (mppt) REVERT: C 50 GLU cc_start: 0.6484 (mp0) cc_final: 0.5935 (mt-10) REVERT: D 4 THR cc_start: 0.9480 (p) cc_final: 0.9239 (t) REVERT: D 14 ARG cc_start: 0.9286 (mtt180) cc_final: 0.8738 (ttm170) REVERT: D 18 PHE cc_start: 0.8769 (t80) cc_final: 0.8413 (t80) REVERT: D 26 ASN cc_start: 0.9141 (m-40) cc_final: 0.8739 (m-40) REVERT: D 28 ARG cc_start: 0.9020 (mtm-85) cc_final: 0.8466 (mtm-85) REVERT: E 44 ARG cc_start: 0.8852 (ttm-80) cc_final: 0.8107 (mtp85) REVERT: F 36 ARG cc_start: 0.9224 (ttt-90) cc_final: 0.8925 (ttp80) REVERT: G 17 HIS cc_start: 0.8337 (m90) cc_final: 0.7968 (m90) REVERT: G 22 TRP cc_start: 0.8249 (p-90) cc_final: 0.7757 (p-90) REVERT: G 26 MET cc_start: 0.8929 (mmm) cc_final: 0.8699 (mmm) REVERT: G 38 HIS cc_start: 0.9394 (m90) cc_final: 0.8898 (m90) REVERT: G 56 LEU cc_start: 0.9561 (mm) cc_final: 0.9347 (mt) REVERT: G 90 PHE cc_start: 0.8004 (p90) cc_final: 0.7167 (p90) REVERT: G 196 ASP cc_start: 0.8705 (t0) cc_final: 0.8365 (t0) REVERT: H 18 ASN cc_start: 0.8759 (OUTLIER) cc_final: 0.8049 (p0) REVERT: H 28 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.8013 (t80) REVERT: H 122 GLN cc_start: 0.8622 (mt0) cc_final: 0.8355 (mp10) REVERT: H 126 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.6589 (mtm180) REVERT: H 138 GLN cc_start: 0.9126 (mt0) cc_final: 0.8890 (pt0) REVERT: H 165 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8042 (tm-30) REVERT: H 178 ARG cc_start: 0.8108 (tpp80) cc_final: 0.7538 (tpp80) REVERT: H 182 ASP cc_start: 0.8846 (t0) cc_final: 0.7714 (p0) REVERT: H 194 VAL cc_start: 0.7861 (OUTLIER) cc_final: 0.7622 (m) REVERT: I 58 GLN cc_start: 0.7089 (tp-100) cc_final: 0.6783 (tp-100) REVERT: I 70 GLN cc_start: 0.9409 (tp40) cc_final: 0.9118 (tp40) REVERT: I 75 TYR cc_start: 0.9422 (t80) cc_final: 0.9149 (t80) REVERT: I 123 MET cc_start: 0.7889 (OUTLIER) cc_final: 0.7640 (mtm) REVERT: I 170 LEU cc_start: 0.6750 (OUTLIER) cc_final: 0.6384 (pp) REVERT: J 104 ILE cc_start: 0.8747 (OUTLIER) cc_final: 0.8475 (pp) REVERT: J 111 ARG cc_start: 0.8965 (ppt170) cc_final: 0.8266 (ttp80) REVERT: J 125 LYS cc_start: 0.8414 (tptt) cc_final: 0.8121 (tptm) REVERT: K 1 MET cc_start: 0.8479 (ptp) cc_final: 0.8087 (ppp) REVERT: K 4 TYR cc_start: 0.7271 (m-80) cc_final: 0.6699 (m-80) REVERT: K 5 GLU cc_start: 0.7846 (tp30) cc_final: 0.7154 (tp30) REVERT: K 25 TYR cc_start: 0.8879 (m-10) cc_final: 0.8416 (m-10) REVERT: K 79 ARG cc_start: 0.8578 (ttm110) cc_final: 0.8259 (ttm-80) REVERT: K 90 MET cc_start: 0.8837 (mpp) cc_final: 0.8618 (mpp) REVERT: L 27 ASN cc_start: 0.8652 (m-40) cc_final: 0.8159 (t0) REVERT: L 29 LEU cc_start: 0.8643 (mm) cc_final: 0.8212 (mm) REVERT: L 102 TRP cc_start: 0.8863 (m-10) cc_final: 0.8403 (m-10) REVERT: L 138 GLU cc_start: 0.9145 (mt-10) cc_final: 0.8365 (tp30) REVERT: M 75 GLN cc_start: 0.8882 (pp30) cc_final: 0.8398 (pp30) REVERT: N 37 TYR cc_start: 0.7254 (OUTLIER) cc_final: 0.6657 (m-80) REVERT: N 87 MET cc_start: 0.9509 (mmp) cc_final: 0.9093 (mpp) REVERT: N 112 ARG cc_start: 0.7288 (ptm-80) cc_final: 0.6099 (ttp80) REVERT: O 15 HIS cc_start: 0.8285 (OUTLIER) cc_final: 0.7638 (m90) REVERT: O 47 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8758 (mm-30) REVERT: O 64 GLN cc_start: 0.8522 (mm-40) cc_final: 0.8141 (mm-40) REVERT: P 35 ASP cc_start: 0.9231 (m-30) cc_final: 0.8930 (m-30) REVERT: P 51 PHE cc_start: 0.6458 (m-80) cc_final: 0.6129 (m-80) REVERT: Q 14 LYS cc_start: 0.8526 (mttm) cc_final: 0.8165 (mttm) REVERT: R 90 HIS cc_start: 0.7440 (OUTLIER) cc_final: 0.6894 (m-70) REVERT: S 37 ASP cc_start: 0.7259 (t0) cc_final: 0.7036 (t70) REVERT: S 42 ASN cc_start: 0.8831 (t0) cc_final: 0.8378 (m-40) REVERT: S 88 MET cc_start: 0.8043 (mmp) cc_final: 0.7291 (mmp) REVERT: T 39 GLN cc_start: 0.9141 (tp40) cc_final: 0.8891 (mt0) REVERT: T 46 LYS cc_start: 0.9169 (mtmt) cc_final: 0.8674 (ttpt) REVERT: U 1 MET cc_start: 0.8317 (tpt) cc_final: 0.7248 (tpt) REVERT: U 12 LYS cc_start: 0.8971 (mmmm) cc_final: 0.8506 (mmmm) REVERT: U 13 LYS cc_start: 0.8936 (mmtt) cc_final: 0.8585 (mmtt) REVERT: U 32 PHE cc_start: 0.8895 (p90) cc_final: 0.8520 (p90) REVERT: U 51 ARG cc_start: 0.8801 (ptm-80) cc_final: 0.8585 (tmm-80) REVERT: V 26 ARG cc_start: 0.8194 (mpp80) cc_final: 0.7685 (mtm-85) REVERT: V 30 HIS cc_start: 0.8479 (t-90) cc_final: 0.8083 (t-90) REVERT: W 52 ARG cc_start: 0.9436 (mtp85) cc_final: 0.8946 (mtm-85) REVERT: W 56 ARG cc_start: 0.9222 (mmt-90) cc_final: 0.8682 (tpp-160) REVERT: W 60 ARG cc_start: 0.8993 (mtt180) cc_final: 0.8548 (mtt-85) REVERT: W 62 ARG cc_start: 0.8391 (mmm-85) cc_final: 0.7847 (mtp85) REVERT: X 60 PHE cc_start: 0.7237 (t80) cc_final: 0.6813 (t80) REVERT: X 65 MET cc_start: 0.7703 (tpt) cc_final: 0.7084 (tpp) REVERT: Y 14 GLU cc_start: 0.8951 (tp30) cc_final: 0.8683 (tp30) REVERT: Y 18 LYS cc_start: 0.9124 (mmtm) cc_final: 0.8887 (mmtm) REVERT: Y 19 HIS cc_start: 0.9226 (m90) cc_final: 0.9022 (m90) REVERT: Y 23 ARG cc_start: 0.8786 (mmp80) cc_final: 0.8250 (mmp80) REVERT: Y 26 MET cc_start: 0.9050 (tpp) cc_final: 0.8789 (mmt) REVERT: Y 27 MET cc_start: 0.9487 (tmm) cc_final: 0.8832 (tmm) REVERT: Y 53 MET cc_start: 0.9040 (ptp) cc_final: 0.8274 (mtm) REVERT: Y 58 ASP cc_start: 0.9013 (t0) cc_final: 0.8405 (t0) REVERT: Y 81 GLN cc_start: 0.9017 (mm-40) cc_final: 0.8756 (mm110) REVERT: Z 46 ARG cc_start: 0.9115 (mtt180) cc_final: 0.8710 (mtt180) REVERT: 8 94 MET cc_start: 0.7540 (ppp) cc_final: 0.7136 (ppp) REVERT: 8 98 LEU cc_start: 0.8815 (mp) cc_final: 0.8590 (mp) REVERT: 8 108 THR cc_start: 0.6639 (m) cc_final: 0.6312 (p) REVERT: 8 115 LYS cc_start: 0.8711 (mmtp) cc_final: 0.8401 (mmtp) REVERT: 8 131 MET cc_start: 0.7091 (mtt) cc_final: 0.6753 (mtt) outliers start: 368 outliers final: 308 residues processed: 1763 average time/residue: 1.4323 time to fit residues: 4350.4608 Evaluate side-chains 1882 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1544 time to evaluate : 6.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 57 HIS Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain f residue 163 TYR Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 123 ARG Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 45 GLN Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 25 VAL Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 50 ARG Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 83 LYS Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 26 LYS Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 30 HIS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain G residue 14 HIS Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 126 ARG Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 73 ASN Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 19 PHE Chi-restraints excluded: chain N residue 37 TYR Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 22 TYR Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 34 ASN Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain U residue 14 ARG Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 59 HIS Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 68 HIS Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 8 VAL Chi-restraints excluded: chain 8 residue 37 ILE Chi-restraints excluded: chain 8 residue 75 GLN Chi-restraints excluded: chain 8 residue 77 TYR Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 119 LEU Chi-restraints excluded: chain 8 residue 126 SER Chi-restraints excluded: chain 8 residue 128 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 908 optimal weight: 60.0000 chunk 598 optimal weight: 10.0000 chunk 964 optimal weight: 8.9990 chunk 588 optimal weight: 20.0000 chunk 457 optimal weight: 3.9990 chunk 670 optimal weight: 30.0000 chunk 1011 optimal weight: 5.9990 chunk 930 optimal weight: 10.0000 chunk 805 optimal weight: 10.0000 chunk 83 optimal weight: 5.9990 chunk 621 optimal weight: 10.0000 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN ** c 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 29 HIS m 88 ASN n 9 GLN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 19 ASN T 61 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.4108 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.112 157397 Z= 0.317 Angle : 0.724 20.592 235579 Z= 0.364 Chirality : 0.039 0.285 30117 Planarity : 0.005 0.100 12555 Dihedral : 24.215 176.799 79022 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 30.72 Ramachandran Plot: Outliers : 0.20 % Allowed : 11.23 % Favored : 88.58 % Rotamer: Outliers : 7.34 % Allowed : 31.26 % Favored : 61.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.11), residues: 5637 helix: -0.86 (0.12), residues: 1725 sheet: -2.05 (0.16), residues: 946 loop : -2.39 (0.11), residues: 2966 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP t 80 HIS 0.014 0.002 HIS e 4 PHE 0.052 0.002 PHE g 46 TYR 0.035 0.002 TYR I 75 ARG 0.017 0.001 ARG N 122 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11274 Ramachandran restraints generated. 5637 Oldfield, 0 Emsley, 5637 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1935 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1591 time to evaluate : 5.666 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 45 ASN cc_start: 0.8896 (m-40) cc_final: 0.8526 (m-40) REVERT: b 80 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8846 (tt) REVERT: b 82 TYR cc_start: 0.9160 (t80) cc_final: 0.8891 (t80) REVERT: b 101 ARG cc_start: 0.8405 (mmt90) cc_final: 0.7719 (mtt90) REVERT: b 144 GLU cc_start: 0.8573 (mt-10) cc_final: 0.7257 (mt-10) REVERT: b 146 LYS cc_start: 0.9484 (OUTLIER) cc_final: 0.9034 (mmmm) REVERT: b 180 MET cc_start: 0.8888 (mtp) cc_final: 0.8662 (mtp) REVERT: b 224 MET cc_start: 0.8536 (mtm) cc_final: 0.8130 (mmm) REVERT: b 250 GLN cc_start: 0.9124 (tm-30) cc_final: 0.8713 (tm-30) REVERT: b 260 LYS cc_start: 0.9268 (mtmm) cc_final: 0.8955 (mtmm) REVERT: c 39 ASP cc_start: 0.8870 (p0) cc_final: 0.8663 (p0) REVERT: c 49 GLN cc_start: 0.8912 (tt0) cc_final: 0.8677 (tp40) REVERT: c 130 GLN cc_start: 0.8875 (mp10) cc_final: 0.8560 (mp10) REVERT: d 1 MET cc_start: 0.7368 (ttp) cc_final: 0.6964 (ptm) REVERT: d 35 TYR cc_start: 0.9413 (t80) cc_final: 0.8916 (t80) REVERT: d 47 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8145 (mttp) REVERT: d 61 ARG cc_start: 0.8771 (ttp80) cc_final: 0.8556 (ttp80) REVERT: d 78 TRP cc_start: 0.9132 (m100) cc_final: 0.8537 (m100) REVERT: d 100 MET cc_start: 0.9140 (mtp) cc_final: 0.8828 (mtm) REVERT: d 194 LYS cc_start: 0.9418 (tptp) cc_final: 0.9082 (tptt) REVERT: d 195 GLN cc_start: 0.9452 (mm-40) cc_final: 0.9051 (mm-40) REVERT: e 22 ASN cc_start: 0.8798 (m-40) cc_final: 0.8568 (p0) REVERT: e 56 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8881 (mm) REVERT: e 82 TYR cc_start: 0.8912 (t80) cc_final: 0.8362 (t80) REVERT: e 83 PRO cc_start: 0.9459 (Cg_endo) cc_final: 0.9161 (Cg_exo) REVERT: e 95 MET cc_start: 0.8636 (ttt) cc_final: 0.8262 (ttt) REVERT: e 96 TRP cc_start: 0.8335 (m100) cc_final: 0.8122 (m100) REVERT: f 2 ARG cc_start: 0.6052 (mpt180) cc_final: 0.5714 (mpp-170) REVERT: f 41 GLU cc_start: 0.8737 (OUTLIER) cc_final: 0.8382 (mp0) REVERT: f 61 TRP cc_start: 0.8878 (OUTLIER) cc_final: 0.8112 (t-100) REVERT: f 123 GLU cc_start: 0.8574 (tp30) cc_final: 0.8237 (tp30) REVERT: f 151 ARG cc_start: 0.8956 (mtp85) cc_final: 0.8487 (mtp85) REVERT: g 18 GLN cc_start: 0.9348 (pm20) cc_final: 0.9114 (mp10) REVERT: g 27 ARG cc_start: 0.9485 (ptt-90) cc_final: 0.9214 (ptt90) REVERT: g 33 GLN cc_start: 0.9392 (tp40) cc_final: 0.8702 (tp40) REVERT: g 46 PHE cc_start: 0.9200 (m-80) cc_final: 0.8954 (m-80) REVERT: j 34 ARG cc_start: 0.9439 (mtp85) cc_final: 0.9048 (ttp80) REVERT: j 35 ARG cc_start: 0.9275 (mmt-90) cc_final: 0.8860 (mmp80) REVERT: j 52 ASP cc_start: 0.8685 (m-30) cc_final: 0.8272 (m-30) REVERT: j 75 TYR cc_start: 0.9089 (m-80) cc_final: 0.8562 (m-10) REVERT: j 99 ARG cc_start: 0.9166 (mmm-85) cc_final: 0.8930 (mmm-85) REVERT: j 108 MET cc_start: 0.9065 (OUTLIER) cc_final: 0.8810 (mmt) REVERT: k 1 MET cc_start: 0.8149 (ppp) cc_final: 0.7637 (ppp) REVERT: k 20 MET cc_start: 0.9144 (tpp) cc_final: 0.8702 (tpp) REVERT: k 53 LYS cc_start: 0.9075 (mttt) cc_final: 0.8631 (mmtt) REVERT: k 59 LYS cc_start: 0.9368 (OUTLIER) cc_final: 0.9051 (mtmm) REVERT: k 66 LYS cc_start: 0.9111 (mtpt) cc_final: 0.8658 (ttmt) REVERT: k 87 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9307 (mm) REVERT: k 92 GLU cc_start: 0.9126 (tp30) cc_final: 0.8845 (mp0) REVERT: l 54 GLN cc_start: 0.8897 (tt0) cc_final: 0.8677 (tt0) REVERT: l 58 TYR cc_start: 0.8800 (p90) cc_final: 0.8308 (p90) REVERT: l 69 ARG cc_start: 0.8680 (mmm-85) cc_final: 0.7967 (mmm-85) REVERT: m 68 PHE cc_start: 0.8171 (t80) cc_final: 0.7092 (t80) REVERT: m 70 ASP cc_start: 0.8899 (p0) cc_final: 0.8549 (p0) REVERT: m 105 MET cc_start: 0.9394 (tpt) cc_final: 0.8995 (tpt) REVERT: m 115 GLU cc_start: 0.9170 (tp30) cc_final: 0.8717 (tp30) REVERT: m 118 LYS cc_start: 0.9364 (ttmt) cc_final: 0.8905 (ttpp) REVERT: n 5 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9285 (mtmm) REVERT: n 10 LEU cc_start: 0.8663 (mt) cc_final: 0.8325 (mp) REVERT: n 20 MET cc_start: 0.9379 (tmm) cc_final: 0.8968 (tmm) REVERT: n 40 LYS cc_start: 0.9324 (mttp) cc_final: 0.9079 (mptt) REVERT: n 45 ARG cc_start: 0.9465 (mtm180) cc_final: 0.9260 (mtm110) REVERT: n 79 LEU cc_start: 0.9591 (mt) cc_final: 0.9324 (mp) REVERT: o 31 THR cc_start: 0.7689 (m) cc_final: 0.7059 (p) REVERT: o 34 HIS cc_start: 0.7755 (OUTLIER) cc_final: 0.6035 (m170) REVERT: o 43 ASN cc_start: 0.9334 (OUTLIER) cc_final: 0.8830 (p0) REVERT: o 53 THR cc_start: 0.8810 (p) cc_final: 0.8454 (t) REVERT: o 54 VAL cc_start: 0.7893 (OUTLIER) cc_final: 0.7189 (t) REVERT: o 60 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8327 (pm20) REVERT: o 98 GLN cc_start: 0.9217 (tp-100) cc_final: 0.8569 (tp-100) REVERT: p 50 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8467 (ttp80) REVERT: p 93 LYS cc_start: 0.9419 (tppt) cc_final: 0.8956 (tppt) REVERT: p 97 TYR cc_start: 0.9188 (m-80) cc_final: 0.8419 (m-80) REVERT: p 100 ARG cc_start: 0.9214 (ttm110) cc_final: 0.8824 (ttm110) REVERT: q 10 ARG cc_start: 0.8595 (mtp-110) cc_final: 0.8301 (ttp-110) REVERT: q 27 ARG cc_start: 0.9172 (mtp-110) cc_final: 0.8376 (mtm180) REVERT: q 30 VAL cc_start: 0.9261 (t) cc_final: 0.8922 (p) REVERT: q 52 ARG cc_start: 0.9313 (OUTLIER) cc_final: 0.8775 (ptp90) REVERT: q 58 GLN cc_start: 0.9162 (OUTLIER) cc_final: 0.8810 (mm-40) REVERT: q 60 TRP cc_start: 0.9226 (m-10) cc_final: 0.8966 (m-10) REVERT: q 102 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.8841 (mmmm) REVERT: q 116 LEU cc_start: 0.9050 (tp) cc_final: 0.8703 (pp) REVERT: r 11 GLN cc_start: 0.9121 (mp10) cc_final: 0.8808 (mp10) REVERT: r 24 LYS cc_start: 0.9628 (tttm) cc_final: 0.9363 (ptmm) REVERT: r 34 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7639 (mm-30) REVERT: r 45 GLU cc_start: 0.9030 (tp30) cc_final: 0.8776 (tp30) REVERT: r 78 ARG cc_start: 0.8909 (tpp80) cc_final: 0.8690 (tpp80) REVERT: r 80 ARG cc_start: 0.9072 (mtm-85) cc_final: 0.8753 (mtm-85) REVERT: r 87 GLN cc_start: 0.8712 (tm-30) cc_final: 0.8053 (tm-30) REVERT: s 8 ARG cc_start: 0.9091 (mtp85) cc_final: 0.8882 (ptp-110) REVERT: s 15 GLN cc_start: 0.8624 (pm20) cc_final: 0.8064 (pm20) REVERT: s 18 ARG cc_start: 0.9286 (ptp90) cc_final: 0.8800 (ptp90) REVERT: s 52 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7532 (tm-30) REVERT: s 78 GLU cc_start: 0.7242 (tp30) cc_final: 0.7006 (tp30) REVERT: s 81 SER cc_start: 0.8960 (t) cc_final: 0.8700 (p) REVERT: s 86 MET cc_start: 0.8832 (tmm) cc_final: 0.8557 (tpp) REVERT: s 99 ARG cc_start: 0.8835 (mtt-85) cc_final: 0.8170 (mtt90) REVERT: t 1 MET cc_start: 0.6078 (OUTLIER) cc_final: 0.5735 (mtt) REVERT: t 27 SER cc_start: 0.9165 (m) cc_final: 0.8957 (t) REVERT: t 56 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7592 (mt-10) REVERT: t 91 GLN cc_start: 0.7490 (pm20) cc_final: 0.6738 (pp30) REVERT: t 93 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7303 (tt) REVERT: u 9 GLU cc_start: 0.8079 (pp20) cc_final: 0.6781 (tm-30) REVERT: u 36 GLU cc_start: 0.8768 (pt0) cc_final: 0.8227 (pp20) REVERT: u 42 LYS cc_start: 0.9671 (mttp) cc_final: 0.9364 (mtpp) REVERT: u 59 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8691 (tp30) REVERT: v 2 PHE cc_start: 0.9013 (m-80) cc_final: 0.8653 (m-80) REVERT: v 7 GLU cc_start: 0.9251 (mt-10) cc_final: 0.8840 (mp0) REVERT: v 11 GLU cc_start: 0.9414 (pm20) cc_final: 0.9202 (pm20) REVERT: v 20 LEU cc_start: 0.9393 (pp) cc_final: 0.9003 (tt) REVERT: v 25 LYS cc_start: 0.9610 (mttt) cc_final: 0.9279 (mmmm) REVERT: v 50 MET cc_start: 0.9080 (mtm) cc_final: 0.8725 (mtm) REVERT: v 61 LEU cc_start: 0.9512 (mp) cc_final: 0.9294 (mp) REVERT: v 75 GLN cc_start: 0.8646 (tp40) cc_final: 0.8182 (tt0) REVERT: v 87 GLN cc_start: 0.7231 (mp10) cc_final: 0.6930 (mp10) REVERT: w 13 GLU cc_start: 0.8232 (tt0) cc_final: 0.7928 (tt0) REVERT: w 15 LYS cc_start: 0.8978 (mmtm) cc_final: 0.8612 (mmtm) REVERT: w 66 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8249 (tm-30) REVERT: x 31 ASN cc_start: 0.9034 (t0) cc_final: 0.8628 (t0) REVERT: x 42 GLU cc_start: 0.7957 (mp0) cc_final: 0.7017 (tt0) REVERT: x 43 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8460 (mmmt) REVERT: x 49 ARG cc_start: 0.8703 (ttt90) cc_final: 0.8148 (tpt-90) REVERT: x 75 GLU cc_start: 0.9073 (mp0) cc_final: 0.8853 (mp0) REVERT: y 20 ASN cc_start: 0.9386 (t0) cc_final: 0.8710 (m110) REVERT: y 52 ARG cc_start: 0.8879 (mtt180) cc_final: 0.8588 (mtm180) REVERT: z 19 HIS cc_start: 0.8790 (m-70) cc_final: 0.8489 (m90) REVERT: z 20 LYS cc_start: 0.9337 (mttp) cc_final: 0.8992 (mttm) REVERT: z 55 LYS cc_start: 0.9298 (tppt) cc_final: 0.8561 (tptp) REVERT: B 9 ARG cc_start: 0.8506 (mtt90) cc_final: 0.8132 (mtt90) REVERT: B 47 TYR cc_start: 0.9075 (m-80) cc_final: 0.8711 (m-10) REVERT: C 31 GLU cc_start: 0.8705 (pt0) cc_final: 0.8465 (mp0) REVERT: C 32 LYS cc_start: 0.8329 (mmtt) cc_final: 0.7796 (mmmm) REVERT: C 49 LYS cc_start: 0.8217 (mtmt) cc_final: 0.7870 (mppt) REVERT: C 50 GLU cc_start: 0.6512 (mp0) cc_final: 0.6008 (mt-10) REVERT: D 4 THR cc_start: 0.9429 (p) cc_final: 0.9192 (t) REVERT: D 6 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8590 (mm110) REVERT: D 14 ARG cc_start: 0.9257 (mtt180) cc_final: 0.8757 (ttm170) REVERT: D 26 ASN cc_start: 0.9142 (m-40) cc_final: 0.8711 (m-40) REVERT: D 28 ARG cc_start: 0.9016 (mtm-85) cc_final: 0.8449 (mtm-85) REVERT: E 44 ARG cc_start: 0.8846 (ttm-80) cc_final: 0.8077 (mtp85) REVERT: F 36 ARG cc_start: 0.9217 (ttt-90) cc_final: 0.8900 (ttp80) REVERT: G 8 MET cc_start: 0.8218 (mmm) cc_final: 0.7952 (mmm) REVERT: G 17 HIS cc_start: 0.8350 (m90) cc_final: 0.8030 (m90) REVERT: G 22 TRP cc_start: 0.8272 (p-90) cc_final: 0.7816 (p-90) REVERT: G 26 MET cc_start: 0.8966 (mmm) cc_final: 0.8190 (mmm) REVERT: G 38 HIS cc_start: 0.9365 (m90) cc_final: 0.8868 (m90) REVERT: G 56 LEU cc_start: 0.9552 (mm) cc_final: 0.9339 (mt) REVERT: G 90 PHE cc_start: 0.8033 (p90) cc_final: 0.7200 (p90) REVERT: G 196 ASP cc_start: 0.8703 (t0) cc_final: 0.8368 (t0) REVERT: H 18 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8137 (p0) REVERT: H 28 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.7982 (t80) REVERT: H 122 GLN cc_start: 0.8597 (mt0) cc_final: 0.8343 (mp10) REVERT: H 126 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.6658 (mtm180) REVERT: H 138 GLN cc_start: 0.9116 (mt0) cc_final: 0.8849 (pt0) REVERT: H 165 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7993 (tm-30) REVERT: H 182 ASP cc_start: 0.8811 (t0) cc_final: 0.7729 (p0) REVERT: H 194 VAL cc_start: 0.7913 (OUTLIER) cc_final: 0.7677 (m) REVERT: I 58 GLN cc_start: 0.7528 (tp-100) cc_final: 0.7104 (tp-100) REVERT: I 62 ARG cc_start: 0.8062 (mpt-90) cc_final: 0.7530 (mmp80) REVERT: I 70 GLN cc_start: 0.9382 (tp40) cc_final: 0.9093 (tp40) REVERT: I 75 TYR cc_start: 0.9401 (t80) cc_final: 0.9116 (t80) REVERT: I 123 MET cc_start: 0.7879 (OUTLIER) cc_final: 0.7627 (mtm) REVERT: I 170 LEU cc_start: 0.6719 (OUTLIER) cc_final: 0.6356 (pp) REVERT: J 19 ARG cc_start: 0.9006 (ttm170) cc_final: 0.8694 (ttm170) REVERT: J 104 ILE cc_start: 0.8711 (OUTLIER) cc_final: 0.8445 (pp) REVERT: J 111 ARG cc_start: 0.8848 (ppt170) cc_final: 0.8160 (ttp80) REVERT: J 125 LYS cc_start: 0.8410 (tptt) cc_final: 0.8172 (tptm) REVERT: K 1 MET cc_start: 0.8479 (ptp) cc_final: 0.8067 (ppp) REVERT: K 4 TYR cc_start: 0.7242 (m-80) cc_final: 0.6597 (m-80) REVERT: K 5 GLU cc_start: 0.7825 (tp30) cc_final: 0.7567 (tp30) REVERT: K 11 HIS cc_start: 0.8088 (t70) cc_final: 0.7838 (t-90) REVERT: K 14 GLN cc_start: 0.8834 (pm20) cc_final: 0.8600 (pm20) REVERT: K 25 TYR cc_start: 0.8883 (m-10) cc_final: 0.8488 (m-10) REVERT: K 79 ARG cc_start: 0.8496 (ttm110) cc_final: 0.8286 (ttm-80) REVERT: L 29 LEU cc_start: 0.8622 (mm) cc_final: 0.8220 (mm) REVERT: L 98 LEU cc_start: 0.8422 (mt) cc_final: 0.7861 (mt) REVERT: L 102 TRP cc_start: 0.8880 (m-10) cc_final: 0.8428 (m-10) REVERT: M 75 GLN cc_start: 0.8839 (pp30) cc_final: 0.8415 (pp30) REVERT: N 37 TYR cc_start: 0.7315 (OUTLIER) cc_final: 0.6757 (m-80) REVERT: N 79 ARG cc_start: 0.8975 (mtm-85) cc_final: 0.8341 (mtm-85) REVERT: N 87 MET cc_start: 0.9497 (mmp) cc_final: 0.9052 (mpp) REVERT: N 119 LYS cc_start: 0.9034 (mtmm) cc_final: 0.8815 (mttp) REVERT: O 15 HIS cc_start: 0.8293 (OUTLIER) cc_final: 0.7611 (m90) REVERT: O 63 ASP cc_start: 0.7065 (p0) cc_final: 0.6839 (p0) REVERT: O 64 GLN cc_start: 0.8479 (mm-40) cc_final: 0.8145 (mm-40) REVERT: P 35 ASP cc_start: 0.9232 (m-30) cc_final: 0.8918 (m-30) REVERT: P 51 PHE cc_start: 0.6219 (m-80) cc_final: 0.5958 (m-80) REVERT: P 121 ARG cc_start: 0.8101 (tpp80) cc_final: 0.7542 (tpp80) REVERT: Q 14 LYS cc_start: 0.8457 (mttm) cc_final: 0.8091 (mttm) REVERT: R 90 HIS cc_start: 0.7426 (OUTLIER) cc_final: 0.6939 (m-70) REVERT: R 100 ARG cc_start: 0.5319 (ttm-80) cc_final: 0.4959 (ttm-80) REVERT: S 37 ASP cc_start: 0.7249 (t0) cc_final: 0.7018 (t70) REVERT: S 42 ASN cc_start: 0.8860 (t0) cc_final: 0.8401 (m-40) REVERT: S 88 MET cc_start: 0.8015 (mmp) cc_final: 0.7331 (mmp) REVERT: T 39 GLN cc_start: 0.9109 (tp40) cc_final: 0.8882 (mt0) REVERT: U 12 LYS cc_start: 0.8862 (mmmm) cc_final: 0.8401 (mmmm) REVERT: U 13 LYS cc_start: 0.8922 (mmtt) cc_final: 0.8551 (mmtt) REVERT: U 32 PHE cc_start: 0.8904 (p90) cc_final: 0.8533 (p90) REVERT: U 51 ARG cc_start: 0.8841 (ptm-80) cc_final: 0.8625 (tmm-80) REVERT: V 5 ARG cc_start: 0.7704 (tpp80) cc_final: 0.6876 (tpp80) REVERT: V 26 ARG cc_start: 0.7994 (mpp80) cc_final: 0.7412 (mtm-85) REVERT: V 30 HIS cc_start: 0.8416 (t-90) cc_final: 0.8163 (t-90) REVERT: W 51 GLN cc_start: 0.9678 (tm-30) cc_final: 0.8797 (tm-30) REVERT: W 52 ARG cc_start: 0.9425 (mtp85) cc_final: 0.8917 (mtm-85) REVERT: W 56 ARG cc_start: 0.9206 (mmt-90) cc_final: 0.8437 (tpp-160) REVERT: W 60 ARG cc_start: 0.8974 (mtt180) cc_final: 0.8460 (mtt-85) REVERT: W 62 ARG cc_start: 0.8461 (mmm-85) cc_final: 0.7892 (mtp85) REVERT: X 60 PHE cc_start: 0.7246 (t80) cc_final: 0.6812 (t80) REVERT: X 65 MET cc_start: 0.7845 (tpt) cc_final: 0.7190 (tpp) REVERT: Y 12 GLN cc_start: 0.8433 (mt0) cc_final: 0.7994 (tp-100) REVERT: Y 14 GLU cc_start: 0.8952 (tp30) cc_final: 0.8701 (tp30) REVERT: Y 18 LYS cc_start: 0.9092 (mmtm) cc_final: 0.8810 (mmtm) REVERT: Y 23 ARG cc_start: 0.8846 (mmp80) cc_final: 0.8303 (mmp80) REVERT: Y 26 MET cc_start: 0.9050 (tpp) cc_final: 0.8828 (mmt) REVERT: Y 27 MET cc_start: 0.9490 (tmm) cc_final: 0.8823 (tmm) REVERT: Y 58 ASP cc_start: 0.8954 (t0) cc_final: 0.8455 (t0) REVERT: Y 77 ASN cc_start: 0.8812 (m-40) cc_final: 0.8558 (p0) REVERT: Y 81 GLN cc_start: 0.8974 (mm-40) cc_final: 0.8703 (mm110) REVERT: 8 94 MET cc_start: 0.7409 (ppp) cc_final: 0.6961 (ppp) REVERT: 8 98 LEU cc_start: 0.8883 (mp) cc_final: 0.8634 (mp) REVERT: 8 108 THR cc_start: 0.6651 (m) cc_final: 0.6323 (p) REVERT: 8 115 LYS cc_start: 0.8706 (mmtp) cc_final: 0.8403 (mmtp) REVERT: 8 131 MET cc_start: 0.7075 (mtt) cc_final: 0.6718 (mtt) outliers start: 344 outliers final: 299 residues processed: 1763 average time/residue: 1.3042 time to fit residues: 3911.1485 Evaluate side-chains 1898 residues out of total 4689 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1570 time to evaluate : 6.128 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 28 GLU Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 146 ILE Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 201 LEU Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 47 LYS Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 6 TYR Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 37 MET Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 152 ASP Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 47 ASN Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 30 THR Chi-restraints excluded: chain j residue 45 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 120 ARG Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 113 MET Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 118 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 123 ARG Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 45 GLN Chi-restraints excluded: chain m residue 65 ILE Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 31 HIS Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 117 ASP Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 58 ILE Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 50 ARG Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 52 ARG Chi-restraints excluded: chain q residue 58 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 102 LYS Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 53 PHE Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 42 LYS Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 53 SER Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain t residue 93 LEU Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 31 TYR Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 72 ASN Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 ASN Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 23 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 35 VAL Chi-restraints excluded: chain z residue 54 VAL Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 15 SER Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 30 HIS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 32 LYS Chi-restraints excluded: chain G residue 45 THR Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 57 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 93 HIS Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 28 PHE Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 126 ARG Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 180 ASP Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 50 TYR Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 73 ASN Chi-restraints excluded: chain I residue 102 TYR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 77 ASN Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 13 ASP Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 128 GLU Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain N residue 19 PHE Chi-restraints excluded: chain N residue 37 TYR Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 15 HIS Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 10 ASP Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 17 ASP Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain U residue 14 ARG Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 59 HIS Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain X residue 54 ARG Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 68 HIS Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 30 PHE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Z residue 11 PHE Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 37 ILE Chi-restraints excluded: chain 8 residue 75 GLN Chi-restraints excluded: chain 8 residue 77 TYR Chi-restraints excluded: chain 8 residue 100 THR Chi-restraints excluded: chain 8 residue 111 THR Chi-restraints excluded: chain 8 residue 119 LEU Chi-restraints excluded: chain 8 residue 126 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1015 random chunks: chunk 493 optimal weight: 5.9990 chunk 639 optimal weight: 30.0000 chunk 857 optimal weight: 10.0000 chunk 246 optimal weight: 10.0000 chunk 742 optimal weight: 10.0000 chunk 118 optimal weight: 1.9990 chunk 223 optimal weight: 10.0000 chunk 806 optimal weight: 10.0000 chunk 337 optimal weight: 6.9990 chunk 828 optimal weight: 10.0000 chunk 102 optimal weight: 5.9990 overall best weight: 6.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 29 HIS ** m 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** n 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 61 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.094144 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.068090 restraints weight = 599951.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.070364 restraints weight = 187911.072| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.071666 restraints weight = 98306.812| |-----------------------------------------------------------------------------| r_work (final): 0.3270 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.4198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.113 157397 Z= 0.288 Angle : 0.702 19.471 235579 Z= 0.354 Chirality : 0.038 0.284 30117 Planarity : 0.005 0.065 12555 Dihedral : 24.174 176.431 79022 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 29.37 Ramachandran Plot: Outliers : 0.20 % Allowed : 11.25 % Favored : 88.56 % Rotamer: Outliers : 7.04 % Allowed : 32.03 % Favored : 60.93 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.54 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.11), residues: 5637 helix: -0.81 (0.12), residues: 1736 sheet: -2.06 (0.16), residues: 939 loop : -2.32 (0.11), residues: 2962 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP t 80 HIS 0.010 0.002 HIS P 21 PHE 0.054 0.002 PHE g 46 TYR 0.032 0.002 TYR I 75 ARG 0.016 0.001 ARG N 122 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 52310.33 seconds wall clock time: 908 minutes 36.34 seconds (54516.34 seconds total)