Starting phenix.real_space_refine on Sun Mar 24 08:36:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jsz_22464/03_2024/7jsz_22464.pdb" } resolution = 3.7 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= 0.095 sd= 0.613 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 155 5.16 5 C 74593 2.51 5 N 27557 2.21 5 O 40904 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 ASP 65": "OD1" <-> "OD2" Residue "b GLU 78": "OE1" <-> "OE2" Residue "b ASP 83": "OD1" <-> "OD2" Residue "b TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 99": "OE1" <-> "OE2" Residue "b ASP 167": "OD1" <-> "OD2" Residue "b PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 89": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ASP 22": "OD1" <-> "OD2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 122": "OE1" <-> "OE2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d ASP 140": "OD1" <-> "OD2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d GLU 152": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ASP 168": "OD1" <-> "OD2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 176": "OD1" <-> "OD2" Residue "d GLU 198": "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 ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ASP 141": "OD1" <-> "OD2" Residue "e ASP 152": "OD1" <-> "OD2" Residue "e ASP 173": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f ASP 113": "OD1" <-> "OD2" Residue "f ASP 146": "OD1" <-> "OD2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ASP 165": "OD1" <-> "OD2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g ASP 17": "OD1" <-> "OD2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g ASP 101": "OD1" <-> "OD2" Residue "g GLU 114": "OE1" <-> "OE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 7": "OD1" <-> "OD2" Residue "h GLU 14": "OE1" <-> "OE2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 114": "OE1" <-> "OE2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "i PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ASP 14": "OD1" <-> "OD2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 98": "OE1" <-> "OE2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j GLU 129": "OE1" <-> "OE2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "l GLU 143": "OE1" <-> "OE2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 110": "OE1" <-> "OE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m GLU 115": "OE1" <-> "OE2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 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 GLU 82": "OE1" <-> "OE2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 46": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "o GLU 112": "OE1" <-> "OE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p GLU 33": "OE1" <-> "OE2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 67": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ASP 48": "OD1" <-> "OD2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 96": "OD1" <-> "OD2" Residue "q ASP 101": "OD1" <-> "OD2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 26": "OD1" <-> "OD2" Residue "r GLU 46": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s GLU 52": "OE1" <-> "OE2" Residue "s GLU 78": "OE1" <-> "OE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t ASP 79": "OD1" <-> "OD2" Residue "t GLU 89": "OE1" <-> "OE2" 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 PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 55": "OE1" <-> "OE2" Residue "v GLU 59": "OE1" <-> "OE2" Residue "v ASP 76": "OD1" <-> "OD2" Residue "w GLU 79": "OE1" <-> "OE2" Residue "x ASP 59": "OD1" <-> "OD2" Residue "x GLU 69": "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 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 PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 34": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E 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 PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G ASP 152": "OD1" <-> "OD2" Residue "G ASP 166": "OD1" <-> "OD2" Residue "G GLU 174": "OE1" <-> "OE2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "H ASP 92": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ASP 111": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 151": "OE1" <-> "OE2" Residue "H GLU 165": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I GLU 14": "OE1" <-> "OE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 68": "OE1" <-> "OE2" Residue "I GLU 87": "OE1" <-> "OE2" Residue "I GLU 94": "OE1" <-> "OE2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "I GLU 186": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I ASP 193": "OD1" <-> "OD2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ASP 141": "OD1" <-> "OD2" Residue "J GLU 144": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K GLU 65": "OE1" <-> "OE2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 57": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L ASP 112": "OD1" <-> "OD2" Residue "M ASP 4": "OD1" <-> "OD2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M GLU 42": "OE1" <-> "OE2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "M GLU 51": "OE1" <-> "OE2" Residue "M TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "N GLU 52": "OE1" <-> "OE2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "N PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 24": "OE1" <-> "OE2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O ASP 63": "OD1" <-> "OD2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "P GLU 93": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R ASP 10": "OD1" <-> "OD2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S GLU 85": "OE1" <-> "OE2" Residue "T ASP 17": "OD1" <-> "OD2" Residue "T GLU 44": "OE1" <-> "OE2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "U ASP 23": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "V ASP 14": "OD1" <-> "OD2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 47": "OD1" <-> "OD2" Residue "W PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 19": "OE1" <-> "OE2" Residue "X PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 42": "OD1" <-> "OD2" Residue "Y ASP 58": "OD1" <-> "OD2" Residue "Z GLU 23": "OE1" <-> "OE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a GLU 13": "OE1" <-> "OE2" Residue "a ASP 22": "OD1" <-> "OD2" Residue "a ASP 43": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "a GLU 190": "OE1" <-> "OE2" Residue "a TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 12": "OD1" <-> "OD2" Residue "8 PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 78": "NH1" <-> "NH2" Residue "8 ARG 117": "NH1" <-> "NH2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 147860 Number of models: 1 Model: "" Number of chains: 57 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1026 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "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': 92, 'rna2p_pyr': 50, 'rna3p_pur': 782, 'rna3p_pyr': 615} Link IDs: {'rna2p': 142, 'rna3p': 1396} 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': 96, 'rna3p_pur': 1459, 'rna3p_pyr': 1133} Link IDs: {'rna2p': 311, 'rna3p': 2591} 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': 5, 'rna3p_pur': 33, 'rna3p_pyr': 33} Link IDs: {'rna2p': 10, 'rna3p': 66} 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: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 955 Classifications: {'peptide': 121} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 116} Chain breaks: 1 Time building chain proxies: 57.37, per 1000 atoms: 0.39 Number of scatterers: 147860 At special positions: 0 Unit cell: (258.39, 259.26, 240.12, 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 155 16.00 P 4651 15.00 O 40904 8.00 N 27557 7.00 C 74593 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: 60.02 Conformation dependent library (CDL) restraints added in 8.2 seconds 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11308 Finding SS restraints... Secondary structure from input PDB file: 184 helices and 78 sheets defined 32.6% alpha, 18.0% beta 1353 base pairs and 2478 stacking pairs defined. Time for finding SS restraints: 50.08 Creating SS restraints... Processing helix chain 'b' and resid 29 through 31 No H-bonds generated for 'chain 'b' and resid 29 through 31' Processing helix chain 'b' and resid 196 through 202 removed outlier: 3.609A pdb=" N HIS b 199 " --> pdb=" O ASN b 196 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 212 removed outlier: 4.113A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.545A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 97 through 103 removed outlier: 4.160A pdb=" N LEU c 100 " --> pdb=" O SER c 97 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASP c 103 " --> pdb=" O LEU c 100 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 Processing helix chain 'd' and resid 97 through 113 removed outlier: 3.525A pdb=" N SER d 107 " --> pdb=" O GLY d 103 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.672A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 161 Processing helix chain 'd' and resid 176 through 183 Processing helix chain 'd' and resid 189 through 200 removed outlier: 3.509A pdb=" N GLU d 198 " --> pdb=" O LYS d 194 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 8 Processing helix chain 'e' and resid 10 through 15 Processing helix chain 'e' and resid 45 through 58 removed outlier: 4.281A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA e 58 " --> pdb=" O ALA e 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 93 through 104 removed outlier: 3.773A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE e 99 " --> pdb=" O MET e 95 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU e 100 " --> pdb=" O TRP e 96 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ARG e 101 " --> pdb=" O GLU e 97 " (cutoff:3.500A) Processing helix chain 'e' and resid 106 through 110 removed outlier: 3.596A pdb=" N ILE e 110 " --> pdb=" O VAL e 107 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 172 removed outlier: 3.678A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 6 Processing helix chain 'f' and resid 59 through 78 removed outlier: 3.595A pdb=" N ILE f 76 " --> pdb=" O ASN f 72 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL f 78 " --> pdb=" O MET f 74 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 149 removed outlier: 3.538A pdb=" N GLY f 141 " --> pdb=" O LYS f 137 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 28 Processing helix chain 'g' and resid 30 through 34 removed outlier: 3.526A pdb=" N GLY g 34 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 49 removed outlier: 3.550A pdb=" N GLU g 45 " --> pdb=" O LYS g 41 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 71 removed outlier: 3.589A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 105 removed outlier: 3.814A pdb=" N VAL g 103 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 20 removed outlier: 3.629A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) Processing helix chain 'h' and resid 35 through 39 removed outlier: 3.543A pdb=" N THR h 39 " --> pdb=" O ASP h 36 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 48 Processing helix chain 'h' and resid 71 through 78 removed outlier: 3.598A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 99 removed outlier: 4.084A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) Processing helix chain 'h' and resid 99 through 105 removed outlier: 3.652A pdb=" N ASN h 103 " --> pdb=" O PHE h 99 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 3.836A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 40 Processing helix chain 'i' and resid 41 through 46 Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.732A pdb=" N ALA i 82 " --> pdb=" O LEU i 78 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY i 84 " --> pdb=" O LYS i 80 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 113 Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.777A pdb=" N MET i 124 " --> pdb=" O ASP i 120 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU i 129 " --> pdb=" O THR i 125 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY i 130 " --> pdb=" O ARG i 126 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR i 131 " --> pdb=" O SER i 127 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG i 133 " --> pdb=" O GLU i 129 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.608A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG j 35 " --> pdb=" O GLU j 31 " (cutoff:3.500A) Processing helix chain 'j' and resid 59 through 62 removed outlier: 3.924A pdb=" N VAL j 62 " --> pdb=" O ALA j 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 59 through 62' Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 88 through 95 Processing helix chain 'j' and resid 98 through 107 removed outlier: 3.575A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) Processing helix chain 'j' and resid 112 through 118 Processing helix chain 'k' and resid 104 through 108 removed outlier: 3.569A pdb=" N LEU k 107 " --> pdb=" O THR k 104 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG k 108 " --> pdb=" O ARG k 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 104 through 108' Processing helix chain 'k' and resid 112 through 118 removed outlier: 3.659A pdb=" N SER k 117 " --> pdb=" O MET k 113 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 6 removed outlier: 3.513A pdb=" N THR l 5 " --> pdb=" O ARG l 2 " (cutoff:3.500A) removed outlier: 3.796A 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: 3.510A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Processing helix chain 'l' and resid 68 through 73 removed outlier: 3.836A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 73' Processing helix chain 'l' and resid 79 through 83 removed outlier: 3.702A pdb=" N ALA l 83 " --> pdb=" O SER l 80 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 138 Processing helix chain 'm' and resid 43 through 58 removed outlier: 3.512A pdb=" N ARG m 55 " --> pdb=" O ARG m 51 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 122 removed outlier: 3.593A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) Processing helix chain 'n' and resid 13 through 32 Processing helix chain 'n' and resid 38 through 55 removed outlier: 4.594A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.667A 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 87 Processing helix chain 'o' and resid 3 through 22 removed outlier: 4.878A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.559A 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 86 removed outlier: 3.563A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU o 84 " --> pdb=" O GLU o 80 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 113 Processing helix chain 'p' and resid 2 through 10 removed outlier: 3.593A 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 100 removed outlier: 3.709A pdb=" N LEU p 99 " --> pdb=" O LEU p 96 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG p 100 " --> pdb=" O TYR p 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 96 through 100' Processing helix chain 'q' and resid 6 through 18 removed outlier: 3.643A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) Processing helix chain 'q' and resid 30 through 72 removed outlier: 4.444A pdb=" N GLN q 36 " --> pdb=" O ARG q 32 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TRP q 60 " --> pdb=" O PHE q 56 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 85 Processing helix chain 'q' and resid 90 through 98 removed outlier: 4.114A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 115 removed outlier: 3.550A pdb=" N ALA q 115 " --> pdb=" O LYS q 111 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 22 removed outlier: 3.513A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 34 removed outlier: 3.721A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 62 removed outlier: 3.524A pdb=" N VAL s 45 " --> pdb=" O LYS s 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL s 50 " --> pdb=" O LEU s 46 " (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: 3.693A pdb=" N LEU t 7 " --> pdb=" O ARG t 3 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 28 removed outlier: 3.723A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 50 Processing helix chain 'v' and resid 13 through 22 removed outlier: 3.500A pdb=" N ARG v 18 " --> pdb=" O LYS v 14 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU v 20 " --> pdb=" O ALA v 16 " (cutoff:3.500A) Processing helix chain 'v' and resid 44 through 51 removed outlier: 3.663A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N MET v 50 " --> pdb=" O LYS v 46 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 57 removed outlier: 3.678A pdb=" N TYR v 57 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 52 through 61 removed outlier: 3.850A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 9 through 23 removed outlier: 3.559A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU y 21 " --> pdb=" O GLU y 17 " (cutoff:3.500A) Processing helix chain 'y' and resid 23 through 34 Processing helix chain 'y' and resid 39 through 57 removed outlier: 3.751A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG y 47 " --> pdb=" O LEU y 43 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 Processing helix chain 'z' and resid 42 through 48 removed outlier: 3.579A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) Processing helix chain 'z' and resid 50 through 52 No H-bonds generated for 'chain 'z' and resid 50 through 52' Processing helix chain 'B' and resid 8 through 15 Processing helix chain 'D' and resid 8 through 17 Processing helix chain 'D' and resid 17 through 22 Processing helix chain 'D' and resid 24 through 38 Processing helix chain 'E' and resid 6 through 11 Processing helix chain 'E' and resid 36 through 42 Processing helix chain 'E' and resid 50 through 52 No H-bonds generated for 'chain 'E' and resid 50 through 52' Processing helix chain 'E' and resid 53 through 61 removed outlier: 3.591A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 34 removed outlier: 3.526A pdb=" N LYS F 34 " --> pdb=" O PRO F 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 34 through 36 No H-bonds generated for 'chain 'G' and resid 34 through 36' Processing helix chain 'G' and resid 41 through 61 removed outlier: 3.963A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.585A pdb=" N LEU G 56 " --> pdb=" O ALA G 52 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN G 57 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS G 58 " --> pdb=" O ALA G 54 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE G 59 " --> pdb=" O GLU G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 85 Processing helix chain 'G' and resid 105 through 120 removed outlier: 3.906A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN G 119 " --> pdb=" O ASP G 115 " (cutoff:3.500A) Processing helix chain 'G' and resid 129 through 147 removed outlier: 3.632A pdb=" N ASN G 145 " --> pdb=" O GLU G 141 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU G 147 " --> pdb=" O LEU G 143 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 176 Processing helix chain 'G' and resid 205 through 220 removed outlier: 3.539A pdb=" N VAL G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) Processing helix chain 'H' and resid 7 through 11 removed outlier: 3.540A pdb=" N LEU H 11 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.568A pdb=" N ARG H 39 " --> pdb=" O ASP H 35 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.602A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE H 76 " --> pdb=" O PRO H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 90 removed outlier: 3.570A pdb=" N LYS H 85 " --> pdb=" O GLU H 81 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) Processing helix chain 'H' and resid 90 through 95 Processing helix chain 'H' and resid 107 through 110 Processing helix chain 'H' and resid 111 through 124 Processing helix chain 'H' and resid 128 through 142 removed outlier: 3.550A pdb=" N GLN H 138 " --> pdb=" O LYS H 134 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA H 140 " --> pdb=" O ALA H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 159 removed outlier: 3.523A pdb=" N ALA H 159 " --> pdb=" O LEU H 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 7 through 15 Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.694A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TYR I 64 " --> pdb=" O VAL I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 80 removed outlier: 3.549A pdb=" N LYS I 76 " --> pdb=" O ARG I 72 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 94 removed outlier: 4.135A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 96 through 104 removed outlier: 3.584A pdb=" N TYR I 102 " --> pdb=" O ASP I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 118 removed outlier: 3.917A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 160 removed outlier: 3.750A 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 195 through 203 removed outlier: 4.327A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 69 removed outlier: 3.532A pdb=" N ILE J 59 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLN J 60 " --> pdb=" O PRO J 56 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 118 removed outlier: 3.780A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU J 114 " --> pdb=" O MET J 110 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 145 removed outlier: 3.571A pdb=" N ASP J 141 " --> pdb=" O ARG J 137 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 153 Processing helix chain 'K' and resid 11 through 16 removed outlier: 4.136A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 32 removed outlier: 3.560A pdb=" N GLU K 23 " --> pdb=" O PRO K 19 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA K 32 " --> pdb=" O ALA K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 80 removed outlier: 3.837A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (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: 3.523A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 52 removed outlier: 3.632A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE L 41 " --> pdb=" O THR L 37 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 66 removed outlier: 3.638A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE L 61 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU L 62 " --> pdb=" O LEU L 58 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 108 removed outlier: 4.389A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 128 Processing helix chain 'L' and resid 131 through 143 Processing helix chain 'M' and resid 4 through 19 removed outlier: 3.512A pdb=" N ASP M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG M 14 " --> pdb=" O LEU M 10 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 41 removed outlier: 3.853A pdb=" N GLU M 41 " --> pdb=" O ASN M 37 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 91 removed outlier: 4.077A pdb=" N LEU M 91 " --> pdb=" O LYS M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 98 removed outlier: 3.727A pdb=" N ALA M 96 " --> pdb=" O LYS M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 112 through 119 removed outlier: 4.806A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 48 through 52 Processing helix chain 'N' and resid 70 through 85 removed outlier: 3.645A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 99 removed outlier: 3.518A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 20 Processing helix chain 'O' and resid 20 through 31 removed outlier: 3.760A pdb=" N GLU O 27 " --> pdb=" O ALA O 23 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 52 through 57 removed outlier: 3.633A pdb=" N ARG P 55 " --> pdb=" O ARG P 52 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER P 57 " --> pdb=" O SER P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 68 removed outlier: 3.504A pdb=" N GLU P 67 " --> pdb=" O GLN P 63 " (cutoff:3.500A) Processing helix chain 'P' and resid 92 through 101 removed outlier: 4.065A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU P 99 " --> pdb=" O THR P 95 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 7 Processing helix chain 'R' and resid 2 through 6 Processing helix chain 'R' and resid 13 through 18 Processing helix chain 'R' and resid 19 through 21 No H-bonds generated for 'chain 'R' and resid 19 through 21' Processing helix chain 'R' and resid 25 through 36 removed outlier: 3.592A pdb=" N SER R 29 " --> pdb=" O GLY R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 60 removed outlier: 3.506A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP R 57 " --> pdb=" O ASP R 53 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 81 Processing helix chain 'R' and resid 84 through 92 removed outlier: 3.586A pdb=" N ARG R 92 " --> pdb=" O LEU R 88 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.597A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL S 10 " --> pdb=" O LYS S 6 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N VAL S 13 " --> pdb=" O GLU S 9 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU S 15 " --> pdb=" O LYS S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 46 removed outlier: 3.638A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 47 through 50 removed outlier: 3.684A pdb=" N LEU S 50 " --> pdb=" O LEU S 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 47 through 50' Processing helix chain 'S' and resid 79 through 88 Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.725A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N PHE T 14 " --> pdb=" O ILE T 10 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 42 Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.517A pdb=" N MET T 58 " --> pdb=" O GLY T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 85 removed outlier: 3.807A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG T 83 " --> pdb=" O GLN T 79 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 Processing helix chain 'U' and resid 68 through 78 Processing helix chain 'W' and resid 25 through 30 removed outlier: 3.844A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 64 removed outlier: 3.505A pdb=" N ARG W 60 " --> pdb=" O ARG W 56 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 23 removed outlier: 3.616A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 40 through 44 removed outlier: 3.506A pdb=" N ILE X 44 " --> pdb=" O PRO X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 70 through 74 removed outlier: 3.644A pdb=" N ALA X 74 " --> pdb=" O GLY X 71 " (cutoff:3.500A) Processing helix chain 'Y' and resid 7 through 41 removed outlier: 4.149A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N MET Y 26 " --> pdb=" O SER Y 22 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG Y 28 " --> pdb=" O ARG Y 24 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 63 removed outlier: 3.620A pdb=" N GLU Y 52 " --> pdb=" O LYS Y 48 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET Y 53 " --> pdb=" O ALA Y 49 " (cutoff:3.500A) Proline residue: Y 55 - end of helix removed outlier: 3.617A pdb=" N GLN Y 60 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ALA Y 61 " --> pdb=" O VAL Y 57 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA Y 62 " --> pdb=" O ASP Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 85 removed outlier: 3.619A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 28 through 33 removed outlier: 3.672A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 59 removed outlier: 3.809A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ALA Z 49 " --> pdb=" O LYS Z 45 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS Z 57 " --> pdb=" O LYS Z 53 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU Z 59 " --> pdb=" O HIS Z 55 " (cutoff:3.500A) Processing helix chain 'a' and resid 8 through 14 removed outlier: 3.758A pdb=" N ARG a 12 " --> pdb=" O MET a 8 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS a 14 " --> pdb=" O VAL a 10 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 185 removed outlier: 4.141A pdb=" N LEU a 185 " --> pdb=" O ALA a 182 " (cutoff:3.500A) Processing helix chain '8' and resid 51 through 56 Processing helix chain '8' and resid 79 through 100 removed outlier: 4.433A pdb=" N MET 8 94 " --> pdb=" O ARG 8 90 " (cutoff:3.500A) Processing helix chain '8' and resid 112 through 128 removed outlier: 3.711A pdb=" N GLU 8 116 " --> pdb=" O ARG 8 112 " (cutoff:3.500A) removed outlier: 3.641A 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 4 Processing sheet with id=AA2, first strand: chain 'b' and resid 33 through 34 Processing sheet with id=AA3, first strand: chain 'b' and resid 100 through 104 removed outlier: 7.086A pdb=" N ILE b 90 " --> pdb=" O LEU b 80 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N LEU b 80 " --> pdb=" O ILE b 90 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'b' and resid 128 through 130 removed outlier: 3.567A pdb=" N LEU b 129 " --> pdb=" O ALA b 189 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ALA b 189 " --> pdb=" O LEU b 129 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ILE b 163 " --> pdb=" O ARG b 174 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N ARG b 174 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA b 165 " --> pdb=" O THR b 172 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LYS b 182 " --> pdb=" O ILE b 266 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ILE b 266 " --> pdb=" O LYS b 182 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'c' and resid 4 through 15 removed outlier: 5.610A pdb=" N LYS c 8 " --> pdb=" O GLU c 28 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N GLU c 28 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N LEU c 188 " --> pdb=" O VAL c 178 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASP c 176 " --> pdb=" O LYS c 190 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N THR c 171 " --> pdb=" O GLY c 111 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N GLY c 111 " --> pdb=" O THR c 171 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLN c 173 " --> pdb=" O VAL c 109 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N VAL c 109 " --> pdb=" O GLN c 173 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'c' and resid 77 through 83 removed outlier: 5.316A pdb=" N GLY c 78 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N THR c 52 " --> pdb=" O GLY c 78 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N THR c 51 " --> pdb=" O VAL c 34 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL c 34 " --> pdb=" O THR c 51 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'c' and resid 115 through 119 removed outlier: 3.603A pdb=" N GLY c 117 " --> pdb=" O MET c 165 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'd' and resid 2 through 3 Processing sheet with id=AA9, first strand: chain 'd' and resid 118 through 120 removed outlier: 3.546A pdb=" N MET d 188 " --> pdb=" O ILE d 119 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'd' and resid 146 through 150 removed outlier: 6.222A pdb=" N VAL d 146 " --> pdb=" O ASP d 168 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N ARG d 170 " --> pdb=" O VAL d 146 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ILE d 148 " --> pdb=" O ARG d 170 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'e' and resid 89 through 90 removed outlier: 3.741A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'e' and resid 65 through 68 removed outlier: 3.944A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'f' and resid 8 through 9 removed outlier: 3.584A pdb=" N GLY f 52 " --> pdb=" O GLU f 41 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'f' and resid 15 through 19 removed outlier: 3.558A pdb=" N THR f 24 " --> pdb=" O LYS f 17 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN f 19 " --> pdb=" O VAL f 22 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'f' and resid 82 through 84 removed outlier: 3.526A pdb=" N GLY f 134 " --> pdb=" O PHE f 82 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'f' and resid 94 through 98 removed outlier: 3.514A 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 81 removed outlier: 3.977A pdb=" N ILE g 80 " --> pdb=" O ASN g 145 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL g 130 " --> pdb=" O VAL g 142 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'i' and resid 7 through 8 removed outlier: 3.528A pdb=" N ILE i 58 " --> pdb=" O VAL i 8 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N THR i 59 " --> pdb=" O THR i 67 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N THR i 67 " --> pdb=" O THR i 59 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'i' and resid 99 through 100 Processing sheet with id=AC3, first strand: chain 'j' and resid 122 through 125 removed outlier: 6.733A pdb=" N ILE j 54 " --> pdb=" O LYS j 123 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N TYR j 125 " --> pdb=" O ILE j 54 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N VAL j 56 " --> pdb=" O TYR j 125 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N TYR j 16 " --> pdb=" O ILE j 55 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU j 57 " --> pdb=" O TYR j 16 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N VAL j 18 " --> pdb=" O LEU j 57 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'j' and resid 74 through 77 Processing sheet with id=AC5, first strand: chain 'k' and resid 7 through 10 removed outlier: 7.573A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N GLU k 45 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N VAL k 19 " --> pdb=" O ILE k 43 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ILE k 43 " --> pdb=" O VAL k 19 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N CYS k 21 " --> pdb=" O ILE k 41 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N ILE k 41 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N LYS k 23 " --> pdb=" O ILE k 39 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ILE k 39 " --> pdb=" O LYS k 23 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ALA k 83 " --> pdb=" O VAL k 63 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N CYS k 84 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ASN k 9 " --> pdb=" O CYS k 84 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N LEU k 86 " --> pdb=" O ASN k 9 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'k' and resid 77 through 79 removed outlier: 3.848A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N ARG p 61 " --> pdb=" O VAL p 46 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N VAL p 46 " --> pdb=" O ARG p 61 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'l' and resid 74 through 77 Processing sheet with id=AC8, first strand: chain 'l' and resid 89 through 90 removed outlier: 6.159A pdb=" N VAL l 122 " --> pdb=" O GLU l 143 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'm' and resid 62 through 65 removed outlier: 6.424A pdb=" N VAL m 101 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N ALA m 35 " --> pdb=" O VAL m 101 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'm' and resid 39 through 42 removed outlier: 6.120A pdb=" N VAL m 89 " --> pdb=" O GLU m 75 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N GLU m 75 " --> pdb=" O VAL m 89 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR m 91 " --> pdb=" O ILE m 73 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'n' and resid 33 through 37 Processing sheet with id=AD3, first strand: chain 'o' and resid 47 through 50 removed outlier: 3.608A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N HIS o 34 " --> pdb=" O THR o 31 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'p' and resid 36 through 42 removed outlier: 3.742A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N TRP p 30 " --> pdb=" O VAL p 80 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N VAL p 80 " --> pdb=" O TRP p 30 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'r' and resid 11 through 14 removed outlier: 3.639A pdb=" N PHE r 5 " --> pdb=" O HIS r 12 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N TYR r 2 " --> pdb=" O ILE r 41 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N ILE r 41 " --> pdb=" O TYR r 2 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VAL r 4 " --> pdb=" O LEU r 39 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.832A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'r' and resid 19 through 23 removed outlier: 4.125A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N GLN r 91 " --> pdb=" O GLU r 70 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N GLU r 70 " --> pdb=" O GLN r 91 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N PHE r 93 " --> pdb=" O ARG r 68 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ARG r 68 " --> pdb=" O PHE r 93 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 's' and resid 3 through 10 removed outlier: 5.789A pdb=" N SER s 101 " --> pdb=" O HIS s 9 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ASP s 94 " --> pdb=" O ILE s 85 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ILE s 85 " --> pdb=" O ASP s 94 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N ILE s 96 " --> pdb=" O LYS s 83 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LYS s 83 " --> pdb=" O ILE s 96 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LYS s 98 " --> pdb=" O SER s 81 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N SER s 81 " --> pdb=" O LYS s 98 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N SER s 108 " --> pdb=" O VAL s 71 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N VAL s 71 " --> pdb=" O SER s 108 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 't' and resid 11 through 14 removed outlier: 3.859A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N TRP t 80 " --> pdb=" O VAL t 63 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 't' and resid 67 through 68 Processing sheet with id=AE2, first strand: chain 'u' and resid 64 through 65 removed outlier: 3.677A pdb=" N ASN u 26 " --> pdb=" O ILE u 34 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS u 20 " --> pdb=" O VAL u 12 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'u' and resid 40 through 44 Processing sheet with id=AE4, first strand: chain 'u' and resid 82 through 86 Processing sheet with id=AE5, first strand: chain 'v' and resid 3 through 8 removed outlier: 8.074A pdb=" N ASN v 5 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N ASP v 43 " --> pdb=" O ASN v 5 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU v 42 " --> pdb=" O PHE v 26 " (cutoff:3.500A) removed outlier: 8.532A pdb=" N LYS v 25 " --> pdb=" O GLN v 87 " (cutoff:3.500A) removed outlier: 10.085A pdb=" N ILE v 89 " --> pdb=" O LYS v 25 " (cutoff:3.500A) removed outlier: 8.457A pdb=" N PHE v 91 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ILE v 29 " --> pdb=" O PHE v 91 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ARG v 93 " --> pdb=" O ILE v 29 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N TYR v 31 " --> pdb=" O ARG v 93 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU v 86 " --> pdb=" O ARG v 79 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ARG v 79 " --> pdb=" O LEU v 86 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N HIS v 88 " --> pdb=" O VAL v 77 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N VAL v 77 " --> pdb=" O HIS v 88 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ASP v 90 " --> pdb=" O GLN v 75 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ILE v 4 " --> pdb=" O VAL v 64 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'w' and resid 18 through 19 removed outlier: 7.028A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'w' and resid 26 through 27 removed outlier: 3.520A pdb=" N LYS w 68 " --> pdb=" O ARG w 73 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N PHE w 41 " --> pdb=" O LYS w 74 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILE w 76 " --> pdb=" O PHE w 41 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ALA w 43 " --> pdb=" O ILE w 76 " (cutoff:3.500A) removed outlier: 8.543A pdb=" N ILE w 78 " --> pdb=" O ALA w 43 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N ALA w 45 " --> pdb=" O ILE w 78 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'x' and resid 12 through 15 Processing sheet with id=AE9, first strand: chain 'x' and resid 32 through 38 Processing sheet with id=AF1, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.667A pdb=" N ARG z 37 " --> pdb=" O ILE z 4 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 28 through 29 Processing sheet with id=AF3, first strand: chain 'C' and resid 19 through 24 removed outlier: 3.723A pdb=" N GLN C 44 " --> pdb=" O ASP C 39 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASP C 39 " --> pdb=" O GLN C 44 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 13 through 15 Processing sheet with id=AF5, first strand: chain 'F' and resid 14 through 19 Processing sheet with id=AF6, first strand: chain 'G' and resid 31 through 32 Processing sheet with id=AF7, first strand: chain 'G' and resid 89 through 91 removed outlier: 5.739A pdb=" N ILE G 66 " --> pdb=" O PHE G 89 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N VAL G 91 " --> pdb=" O ILE G 66 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N PHE G 68 " --> pdb=" O VAL G 91 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N LEU G 67 " --> pdb=" O PHE G 161 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N ILE G 163 " --> pdb=" O LEU G 67 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N VAL G 69 " --> pdb=" O ILE G 163 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE G 199 " --> pdb=" O VAL G 182 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ALA G 184 " --> pdb=" O ILE G 199 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'H' and resid 19 through 20 removed outlier: 6.716A pdb=" N ILE H 63 " --> pdb=" O GLN H 99 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N ASN H 101 " --> pdb=" O ILE H 63 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N VAL H 65 " --> pdb=" O ASN H 101 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N ALA H 103 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ILE H 67 " --> pdb=" O ALA H 103 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'H' and resid 163 through 170 removed outlier: 3.531A pdb=" N ILE H 148 " --> pdb=" O GLU H 169 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N GLY H 196 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ALA H 188 " --> pdb=" O GLY H 196 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N LYS H 198 " --> pdb=" O SER H 186 " (cutoff:3.500A) removed outlier: 7.871A pdb=" N SER H 186 " --> pdb=" O LYS H 198 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N TRP H 200 " --> pdb=" O ASN H 184 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N ASN H 184 " --> pdb=" O TRP H 200 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N PHE H 202 " --> pdb=" O ASP H 182 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ASP H 182 " --> pdb=" O PHE H 202 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'I' and resid 127 through 129 removed outlier: 4.839A pdb=" N ILE I 122 " --> pdb=" O VAL I 129 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 12 through 21 removed outlier: 6.911A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N VAL J 17 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N THR J 33 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ARG J 19 " --> pdb=" O SER J 31 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N SER J 31 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 12 through 21 removed outlier: 6.911A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N VAL J 17 " --> pdb=" O THR J 33 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N THR J 33 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ARG J 19 " --> pdb=" O SER J 31 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N SER J 31 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'J' and resid 94 through 96 Processing sheet with id=AG5, first strand: chain 'K' and resid 2 through 4 removed outlier: 3.635A pdb=" N GLU K 65 " --> pdb=" O LYS K 35 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'K' and resid 41 through 45 removed outlier: 6.315A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG K 44 " --> pdb=" O ALA K 57 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ALA K 57 " --> pdb=" O ARG K 44 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N VAL K 7 " --> pdb=" O SER K 87 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N SER K 87 " --> pdb=" O VAL K 7 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N MET K 9 " --> pdb=" O ILE K 85 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'L' and resid 72 through 76 Processing sheet with id=AG8, first strand: chain 'M' and resid 23 through 27 removed outlier: 5.958A pdb=" N GLU M 57 " --> pdb=" O VAL M 50 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N VAL M 50 " --> pdb=" O GLU M 57 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLU M 59 " --> pdb=" O PHE M 48 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE M 48 " --> pdb=" O GLU M 59 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'M' and resid 73 through 76 Processing sheet with id=AH1, first strand: chain 'M' and resid 73 through 76 removed outlier: 5.844A pdb=" N ILE M 124 " --> pdb=" O SER M 104 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N SER M 104 " --> pdb=" O ILE M 124 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N CYS M 126 " --> pdb=" O VAL M 102 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'N' and resid 5 through 7 removed outlier: 3.602A pdb=" N PHE N 19 " --> pdb=" O TYR N 63 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR N 63 " --> pdb=" O PHE N 19 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N LYS N 26 " --> pdb=" O LEU N 62 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N ILE N 64 " --> pdb=" O LYS N 26 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N VAL N 28 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N VAL N 66 " --> pdb=" O VAL N 28 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'O' and resid 45 through 52 removed outlier: 3.514A pdb=" N ASP O 97 " --> pdb=" O LYS O 11 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'O' and resid 45 through 52 removed outlier: 3.546A pdb=" N LYS S 96 " --> pdb=" O GLU O 66 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'P' and resid 40 through 44 removed outlier: 7.059A pdb=" N ALA P 20 " --> pdb=" O MET P 84 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N LYS P 86 " --> pdb=" O ALA P 20 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ILE P 22 " --> pdb=" O LYS P 86 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N LEU P 81 " --> pdb=" O ASN P 108 " (cutoff:3.500A) removed outlier: 8.657A pdb=" N THR P 110 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N VAL P 83 " --> pdb=" O THR P 110 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N VAL P 112 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N VAL P 85 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'Q' and resid 29 through 31 Processing sheet with id=AH7, first strand: chain 'Q' and resid 36 through 38 Processing sheet with id=AH8, first strand: chain 'U' and resid 8 through 11 removed outlier: 8.170A pdb=" N PHE U 39 " --> pdb=" O PRO U 15 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N TYR U 17 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N GLY U 37 " --> pdb=" O TYR U 17 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N VAL U 19 " --> pdb=" O ARG U 35 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N ARG U 35 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N VAL U 21 " --> pdb=" O ILE U 33 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'U' and resid 8 through 11 removed outlier: 7.018A pdb=" N VAL U 2 " --> pdb=" O THR U 66 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'V' and resid 7 through 13 removed outlier: 7.774A pdb=" N GLN V 8 " --> pdb=" O GLU V 25 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N GLU V 25 " --> pdb=" O GLN V 8 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N VAL V 21 " --> pdb=" O VAL V 12 " (cutoff:3.500A) removed outlier: 9.140A pdb=" N TRP V 72 " --> pdb=" O LYS V 42 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N HIS V 44 " --> pdb=" O TRP V 72 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N LEU V 74 " --> pdb=" O HIS V 44 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N HIS V 46 " --> pdb=" O LEU V 74 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N ARG V 76 " --> pdb=" O HIS V 46 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N VAL V 77 " --> pdb=" O VAL V 57 " (cutoff:3.500A) removed outlier: 8.308A pdb=" N VAL V 57 " --> pdb=" O VAL V 77 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'X' and resid 49 through 51 Processing sheet with id=AI3, first strand: chain 'a' and resid 20 through 21 Processing sheet with id=AI4, first strand: chain 'a' and resid 171 through 172 removed outlier: 3.653A pdb=" N ILE a 171 " --> pdb=" O VAL a 46 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL a 46 " --> pdb=" O ILE a 171 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP a 43 " --> pdb=" O SER a 215 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N SER a 213 " --> pdb=" O ALA a 45 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'a' and resid 60 through 63 Processing sheet with id=AI6, first strand: chain '8' and resid 15 through 20 removed outlier: 3.543A pdb=" N ILE 8 37 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) 1595 hydrogen bonds defined for protein. 4482 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3347 hydrogen bonds 5464 hydrogen bond angles 0 basepair planarities 1353 basepair parallelities 2478 stacking parallelities Total time for adding SS restraints: 230.63 Time building geometry restraints manager: 65.09 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: 29465 1.34 - 1.46: 61593 1.46 - 1.58: 59844 1.58 - 1.69: 9301 1.69 - 1.81: 280 Bond restraints: 160483 Sorted by residual: bond pdb=" CA VAL g 31 " pdb=" CB VAL g 31 " ideal model delta sigma weight residual 1.534 1.558 -0.024 6.80e-03 2.16e+04 1.22e+01 bond pdb=" CA PRO i 73 " pdb=" C PRO i 73 " ideal model delta sigma weight residual 1.514 1.532 -0.018 5.50e-03 3.31e+04 1.07e+01 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 6.34e+00 bond pdb=" P A 4 5 " pdb=" O5' A 4 5 " ideal model delta sigma weight residual 1.593 1.629 -0.036 1.50e-02 4.44e+03 5.83e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.487 -0.036 1.60e-02 3.91e+03 5.12e+00 ... (remaining 160478 not shown) Histogram of bond angle deviations from ideal: 98.30 - 105.46: 23284 105.46 - 112.61: 89715 112.61 - 119.77: 57277 119.77 - 126.92: 57510 126.92 - 134.08: 11950 Bond angle restraints: 239736 Sorted by residual: angle pdb=" N ALA T 43 " pdb=" CA ALA T 43 " pdb=" C ALA T 43 " ideal model delta sigma weight residual 113.30 98.30 15.00 1.34e+00 5.57e-01 1.25e+02 angle pdb=" N GLY 8 13 " pdb=" CA GLY 8 13 " pdb=" C GLY 8 13 " ideal model delta sigma weight residual 114.85 102.58 12.27 1.35e+00 5.49e-01 8.26e+01 angle pdb=" N ILE U 33 " pdb=" CA ILE U 33 " pdb=" C ILE U 33 " ideal model delta sigma weight residual 111.67 103.17 8.50 9.50e-01 1.11e+00 8.01e+01 angle pdb=" N GLU Z 23 " pdb=" CA GLU Z 23 " pdb=" C GLU Z 23 " ideal model delta sigma weight residual 109.31 121.77 -12.46 1.42e+00 4.96e-01 7.69e+01 angle pdb=" N SER I 204 " pdb=" CA SER I 204 " pdb=" C SER I 204 " ideal model delta sigma weight residual 112.23 101.56 10.67 1.26e+00 6.30e-01 7.18e+01 ... (remaining 239731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.36: 91665 35.36 - 70.72: 9866 70.72 - 106.08: 1246 106.08 - 141.45: 13 141.45 - 176.81: 13 Dihedral angle restraints: 102803 sinusoidal: 85287 harmonic: 17516 Sorted by residual: dihedral pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" C2' U 11130 " pdb=" C1' U 11130 " ideal model delta sinusoidal sigma weight residual -35.00 34.50 -69.50 1 8.00e+00 1.56e-02 9.75e+01 dihedral pdb=" C5' U 11130 " pdb=" C4' U 11130 " pdb=" C3' U 11130 " pdb=" O3' U 11130 " ideal model delta sinusoidal sigma weight residual 147.00 78.07 68.93 1 8.00e+00 1.56e-02 9.61e+01 dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 39.96 160.04 1 1.50e+01 4.44e-03 8.28e+01 ... (remaining 102800 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.120: 27638 0.120 - 0.240: 2805 0.240 - 0.360: 156 0.360 - 0.479: 13 0.479 - 0.599: 2 Chirality restraints: 30614 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 -3.01 -0.60 2.00e-01 2.50e+01 8.98e+00 chirality pdb=" CA ILE h 118 " pdb=" N ILE h 118 " pdb=" C ILE h 118 " pdb=" CB ILE h 118 " both_signs ideal model delta sigma weight residual False 2.43 1.86 0.58 2.00e-01 2.50e+01 8.29e+00 chirality pdb=" CA PHE G 15 " pdb=" N PHE G 15 " pdb=" C PHE G 15 " pdb=" CB PHE G 15 " both_signs ideal model delta sigma weight residual False 2.51 2.05 0.46 2.00e-01 2.50e+01 5.40e+00 ... (remaining 30611 not shown) Planarity restraints: 13088 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 4 11 " 0.067 2.00e-02 2.50e+03 4.21e-02 3.99e+01 pdb=" N1 U 4 11 " 0.004 2.00e-02 2.50e+03 pdb=" C2 U 4 11 " -0.013 2.00e-02 2.50e+03 pdb=" O2 U 4 11 " -0.023 2.00e-02 2.50e+03 pdb=" N3 U 4 11 " -0.023 2.00e-02 2.50e+03 pdb=" C4 U 4 11 " -0.026 2.00e-02 2.50e+03 pdb=" O4 U 4 11 " 0.084 2.00e-02 2.50e+03 pdb=" C5 U 4 11 " -0.044 2.00e-02 2.50e+03 pdb=" C6 U 4 11 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A 11328 " 0.084 2.00e-02 2.50e+03 3.62e-02 3.61e+01 pdb=" N9 A 11328 " -0.008 2.00e-02 2.50e+03 pdb=" C8 A 11328 " -0.034 2.00e-02 2.50e+03 pdb=" N7 A 11328 " -0.028 2.00e-02 2.50e+03 pdb=" C5 A 11328 " -0.015 2.00e-02 2.50e+03 pdb=" C6 A 11328 " 0.013 2.00e-02 2.50e+03 pdb=" N6 A 11328 " 0.056 2.00e-02 2.50e+03 pdb=" N1 A 11328 " 0.005 2.00e-02 2.50e+03 pdb=" C2 A 11328 " -0.017 2.00e-02 2.50e+03 pdb=" N3 A 11328 " -0.030 2.00e-02 2.50e+03 pdb=" C4 A 11328 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.072 2.00e-02 2.50e+03 3.79e-02 3.23e+01 pdb=" N1 U 12629 " -0.006 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.014 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.027 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.010 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.007 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.063 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.034 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.036 2.00e-02 2.50e+03 ... (remaining 13085 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 20867 2.76 - 3.30: 131900 3.30 - 3.83: 299172 3.83 - 4.37: 366222 4.37 - 4.90: 494661 Nonbonded interactions: 1312822 Sorted by model distance: nonbonded pdb=" OG1 THR c 129 " pdb=" O HIS c 140 " model vdw 2.227 2.440 nonbonded pdb=" OG SER J 129 " pdb=" OP2 U 3 20 " model vdw 2.258 2.440 nonbonded pdb=" O THR R 54 " pdb=" OD1 ASP R 57 " model vdw 2.264 3.040 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.277 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.289 2.440 ... (remaining 1312817 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: 6.220 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: 0.110 Extract box with map and model: 22.750 Check model and map are aligned: 1.620 Set scattering table: 0.980 Process input model: 502.320 Find NCS groups from input model: 3.020 Set up NCS constraints: 0.340 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:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 539.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8357 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 : 0.005 0.054 160483 Z= 0.324 Angle : 0.961 14.995 239736 Z= 0.638 Chirality : 0.079 0.599 30614 Planarity : 0.006 0.085 13088 Dihedral : 22.117 176.807 91495 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 1.99 % Allowed : 10.97 % Favored : 87.04 % Rotamer: Outliers : 0.88 % Allowed : 6.79 % Favored : 92.33 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.50 % 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: -5.09 (0.08), residues: 6036 helix: -3.96 (0.07), residues: 1792 sheet: -2.58 (0.15), residues: 893 loop : -3.35 (0.08), residues: 3351 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.006 TRP b 247 HIS 0.002 0.000 HIS 8 38 PHE 0.050 0.004 PHE G 15 TYR 0.056 0.006 TYR V 33 ARG 0.008 0.001 ARG r 78 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2403 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 2359 time to evaluate : 6.262 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ILE cc_start: 0.9230 (mt) cc_final: 0.8951 (mp) REVERT: b 65 ASP cc_start: 0.8729 (t0) cc_final: 0.8480 (t0) REVERT: b 78 GLU cc_start: 0.8823 (tm-30) cc_final: 0.8334 (tm-30) REVERT: b 81 GLU cc_start: 0.9050 (tt0) cc_final: 0.8841 (tt0) REVERT: b 163 ILE cc_start: 0.9673 (mt) cc_final: 0.9402 (mt) REVERT: b 176 ARG cc_start: 0.9286 (tpt90) cc_final: 0.8979 (mmm-85) REVERT: b 186 ASP cc_start: 0.9214 (m-30) cc_final: 0.8652 (m-30) REVERT: b 241 LYS cc_start: 0.8510 (tptt) cc_final: 0.8207 (tppt) REVERT: b 250 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8814 (tm-30) REVERT: b 252 LYS cc_start: 0.9303 (mmmt) cc_final: 0.8883 (ttmt) REVERT: b 255 LYS cc_start: 0.9196 (mmtp) cc_final: 0.8868 (mttt) REVERT: b 258 SER cc_start: 0.8963 (p) cc_final: 0.8707 (p) REVERT: b 268 ARG cc_start: 0.8668 (tpt170) cc_final: 0.8118 (mmm-85) REVERT: c 15 PHE cc_start: 0.8187 (m-80) cc_final: 0.7524 (m-80) REVERT: c 28 GLU cc_start: 0.7855 (pp20) cc_final: 0.7353 (pp20) REVERT: c 29 VAL cc_start: 0.9583 (t) cc_final: 0.9316 (t) REVERT: c 30 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8456 (mm-30) REVERT: c 83 ARG cc_start: 0.9150 (mmm-85) cc_final: 0.8920 (mmm-85) REVERT: c 90 PHE cc_start: 0.9399 (m-80) cc_final: 0.9129 (m-80) REVERT: c 100 LEU cc_start: 0.9476 (mt) cc_final: 0.9195 (mm) REVERT: c 103 ASP cc_start: 0.8876 (m-30) cc_final: 0.8642 (p0) REVERT: c 106 LYS cc_start: 0.9342 (mttt) cc_final: 0.9123 (mmtm) REVERT: c 165 MET cc_start: 0.9004 (ttt) cc_final: 0.8302 (ttm) REVERT: c 186 LEU cc_start: 0.9436 (mt) cc_final: 0.9151 (tt) REVERT: c 208 LYS cc_start: 0.8602 (tptp) cc_final: 0.8366 (tppt) REVERT: d 3 LEU cc_start: 0.9376 (mm) cc_final: 0.9046 (mm) REVERT: d 16 GLU cc_start: 0.9016 (tp30) cc_final: 0.8742 (tp30) REVERT: d 30 GLN cc_start: 0.8774 (tp40) cc_final: 0.8573 (tp40) REVERT: d 94 GLN cc_start: 0.9219 (pm20) cc_final: 0.8913 (pm20) REVERT: d 95 LYS cc_start: 0.9034 (tttm) cc_final: 0.8708 (tttm) REVERT: d 97 ASN cc_start: 0.8859 (m110) cc_final: 0.8278 (m-40) REVERT: d 111 GLU cc_start: 0.8753 (tp30) cc_final: 0.8087 (tp30) REVERT: d 114 ARG cc_start: 0.8659 (mtm180) cc_final: 0.8143 (ptp-110) REVERT: d 115 GLN cc_start: 0.8658 (mm-40) cc_final: 0.8069 (tm-30) REVERT: d 136 GLN cc_start: 0.9499 (tp-100) cc_final: 0.9185 (tp-100) REVERT: d 156 ASN cc_start: 0.8833 (m-40) cc_final: 0.8629 (p0) REVERT: d 170 ARG cc_start: 0.8898 (mmt90) cc_final: 0.8530 (tpp80) REVERT: d 171 ASP cc_start: 0.7719 (t70) cc_final: 0.7475 (t70) REVERT: d 198 GLU cc_start: 0.9239 (tp30) cc_final: 0.8685 (tm-30) REVERT: e 4 HIS cc_start: 0.9262 (t-170) cc_final: 0.8888 (t70) REVERT: e 19 PHE cc_start: 0.8995 (m-80) cc_final: 0.8671 (m-80) REVERT: e 20 ASN cc_start: 0.9167 (t0) cc_final: 0.8824 (t0) REVERT: e 47 LYS cc_start: 0.9729 (mttt) cc_final: 0.9328 (tptp) REVERT: e 88 VAL cc_start: 0.8182 (t) cc_final: 0.7863 (p) REVERT: e 89 THR cc_start: 0.8753 (p) cc_final: 0.8270 (p) REVERT: f 15 ASP cc_start: 0.7380 (m-30) cc_final: 0.7082 (m-30) REVERT: f 25 ILE cc_start: 0.8276 (mm) cc_final: 0.7689 (pt) REVERT: f 51 PHE cc_start: 0.8299 (m-80) cc_final: 0.8065 (m-80) REVERT: f 82 PHE cc_start: 0.7455 (m-80) cc_final: 0.7207 (m-80) REVERT: f 84 LYS cc_start: 0.9438 (mmmt) cc_final: 0.9115 (mmtt) REVERT: f 85 LYS cc_start: 0.8358 (mttt) cc_final: 0.8140 (ttmt) REVERT: f 100 ASN cc_start: 0.8400 (p0) cc_final: 0.7601 (p0) REVERT: f 130 ILE cc_start: 0.9377 (mt) cc_final: 0.8915 (mp) REVERT: f 132 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8388 (tp) REVERT: f 136 ASP cc_start: 0.8423 (t70) cc_final: 0.8131 (t70) REVERT: f 142 GLN cc_start: 0.8980 (tp40) cc_final: 0.8507 (tp-100) REVERT: f 176 LYS cc_start: 0.2031 (mptt) cc_final: 0.1295 (ptpt) REVERT: g 2 GLN cc_start: 0.8733 (mm-40) cc_final: 0.8316 (mm-40) REVERT: g 7 ASP cc_start: 0.8506 (m-30) cc_final: 0.8037 (t0) REVERT: g 133 GLN cc_start: 0.8784 (tt0) cc_final: 0.8343 (tm-30) REVERT: i 116 MET cc_start: 0.3874 (ttp) cc_final: 0.3104 (ttt) REVERT: j 1 MET cc_start: 0.8394 (tpp) cc_final: 0.7180 (tmm) REVERT: j 31 GLU cc_start: 0.8671 (tp30) cc_final: 0.8401 (tm-30) REVERT: j 43 GLU cc_start: 0.9361 (pm20) cc_final: 0.8923 (pm20) REVERT: j 49 ASP cc_start: 0.8508 (p0) cc_final: 0.8268 (p0) REVERT: j 53 TYR cc_start: 0.8747 (m-80) cc_final: 0.8526 (m-80) REVERT: j 67 ASN cc_start: 0.8207 (t0) cc_final: 0.7899 (t0) REVERT: j 91 GLU cc_start: 0.9079 (mt-10) cc_final: 0.8654 (mt-10) REVERT: j 96 ARG cc_start: 0.8777 (mmm160) cc_final: 0.8211 (tpp80) REVERT: j 114 LEU cc_start: 0.9695 (tp) cc_final: 0.9482 (tp) REVERT: k 20 MET cc_start: 0.8333 (ttp) cc_final: 0.8062 (ptt) REVERT: k 23 LYS cc_start: 0.8974 (tppt) cc_final: 0.8260 (mmmt) REVERT: k 32 TYR cc_start: 0.8883 (m-80) cc_final: 0.8446 (m-10) REVERT: k 73 ASP cc_start: 0.9025 (p0) cc_final: 0.8757 (p0) REVERT: k 97 THR cc_start: 0.9262 (m) cc_final: 0.9012 (p) REVERT: l 17 LYS cc_start: 0.9071 (mtmt) cc_final: 0.8807 (mtpt) REVERT: l 50 PHE cc_start: 0.8856 (t80) cc_final: 0.8483 (t80) REVERT: l 70 LYS cc_start: 0.9276 (ttmm) cc_final: 0.8954 (mtpp) REVERT: l 84 LYS cc_start: 0.9326 (mttp) cc_final: 0.9005 (ttpt) REVERT: l 96 LYS cc_start: 0.9268 (mtmt) cc_final: 0.8757 (mttm) REVERT: l 103 ILE cc_start: 0.9086 (mt) cc_final: 0.8763 (mm) REVERT: l 107 PHE cc_start: 0.9023 (m-80) cc_final: 0.8770 (m-10) REVERT: l 115 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7701 (tm-30) REVERT: l 128 THR cc_start: 0.9452 (p) cc_final: 0.9181 (t) REVERT: m 6 ARG cc_start: 0.8357 (ttt-90) cc_final: 0.8005 (tpt90) REVERT: m 7 THR cc_start: 0.9025 (p) cc_final: 0.8705 (t) REVERT: m 22 GLN cc_start: 0.8398 (tp-100) cc_final: 0.8157 (tm-30) REVERT: m 28 PHE cc_start: 0.8622 (m-80) cc_final: 0.8143 (m-80) REVERT: m 31 PHE cc_start: 0.8545 (m-80) cc_final: 0.8315 (m-80) REVERT: m 44 ARG cc_start: 0.8890 (ttt180) cc_final: 0.8623 (ttt-90) REVERT: m 47 GLU cc_start: 0.9095 (tp30) cc_final: 0.8480 (tp30) REVERT: m 50 ARG cc_start: 0.9196 (ttp80) cc_final: 0.8792 (ttp80) REVERT: m 51 ARG cc_start: 0.9205 (ttp80) cc_final: 0.8990 (ttp80) REVERT: m 63 ILE cc_start: 0.9499 (mt) cc_final: 0.9185 (mp) REVERT: m 71 LYS cc_start: 0.8997 (ttmm) cc_final: 0.8664 (ttmm) REVERT: m 132 THR cc_start: 0.9084 (p) cc_final: 0.8865 (p) REVERT: n 22 ARG cc_start: 0.9025 (ttm170) cc_final: 0.8806 (mmt90) REVERT: n 78 LYS cc_start: 0.9266 (tppp) cc_final: 0.8863 (tptp) REVERT: o 9 ARG cc_start: 0.9017 (ttp80) cc_final: 0.8548 (ttp-170) REVERT: o 17 LYS cc_start: 0.9421 (tttt) cc_final: 0.9188 (tptp) REVERT: o 33 ARG cc_start: 0.8930 (ttm170) cc_final: 0.8645 (tmm-80) REVERT: o 47 VAL cc_start: 0.8718 (m) cc_final: 0.8348 (m) REVERT: o 76 LYS cc_start: 0.9454 (ttmt) cc_final: 0.9227 (ttpp) REVERT: o 80 GLU cc_start: 0.9310 (mt-10) cc_final: 0.8815 (mt-10) REVERT: o 81 ARG cc_start: 0.9531 (ptp-170) cc_final: 0.9077 (ptp90) REVERT: o 84 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8930 (mm-30) REVERT: o 98 GLN cc_start: 0.8311 (tp-100) cc_final: 0.7989 (tm-30) REVERT: o 100 HIS cc_start: 0.6435 (t70) cc_final: 0.5740 (t-90) REVERT: p 7 LEU cc_start: 0.9653 (tp) cc_final: 0.9402 (tt) REVERT: p 24 THR cc_start: 0.9392 (t) cc_final: 0.7756 (t) REVERT: p 26 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8205 (tm-30) REVERT: p 70 GLU cc_start: 0.8272 (mt-10) cc_final: 0.7915 (mt-10) REVERT: p 86 LYS cc_start: 0.9349 (mmmm) cc_final: 0.9017 (mtmt) REVERT: p 112 ARG cc_start: 0.8251 (ttp-170) cc_final: 0.7460 (ttp-110) REVERT: q 12 ARG cc_start: 0.9515 (mtp85) cc_final: 0.9267 (ttm-80) REVERT: q 43 GLN cc_start: 0.9152 (tt0) cc_final: 0.8907 (tt0) REVERT: q 46 TYR cc_start: 0.9310 (t80) cc_final: 0.8944 (t80) REVERT: q 47 ARG cc_start: 0.9271 (ttp80) cc_final: 0.8955 (tmm-80) REVERT: q 75 TYR cc_start: 0.8754 (t80) cc_final: 0.8454 (t80) REVERT: q 78 PHE cc_start: 0.9111 (t80) cc_final: 0.8711 (t80) REVERT: q 88 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8355 (mp0) REVERT: q 106 THR cc_start: 0.9564 (p) cc_final: 0.9291 (p) REVERT: r 1 MET cc_start: 0.7411 (ttt) cc_final: 0.6975 (ttt) REVERT: r 6 GLN cc_start: 0.9282 (tt0) cc_final: 0.9011 (tp-100) REVERT: r 22 LEU cc_start: 0.8913 (pp) cc_final: 0.8542 (pp) REVERT: r 24 LYS cc_start: 0.9275 (tttt) cc_final: 0.9074 (ttmt) REVERT: r 49 ILE cc_start: 0.7224 (pt) cc_final: 0.6765 (pt) REVERT: r 54 VAL cc_start: 0.7021 (OUTLIER) cc_final: 0.6790 (m) REVERT: r 62 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8403 (tp30) REVERT: r 82 HIS cc_start: 0.9031 (t-90) cc_final: 0.8699 (t-170) REVERT: s 1 MET cc_start: 0.8492 (tpp) cc_final: 0.8194 (tpp) REVERT: s 2 GLU cc_start: 0.8641 (mp0) cc_final: 0.8422 (mp0) REVERT: s 9 HIS cc_start: 0.8459 (m-70) cc_final: 0.8169 (t-170) REVERT: s 11 ARG cc_start: 0.8252 (mpp-170) cc_final: 0.7903 (mtm-85) REVERT: s 25 ARG cc_start: 0.8395 (ttm170) cc_final: 0.8153 (ttm170) REVERT: s 36 LEU cc_start: 0.9622 (mt) cc_final: 0.9225 (mt) REVERT: s 48 LYS cc_start: 0.9424 (tttm) cc_final: 0.9049 (ttmt) REVERT: s 76 VAL cc_start: 0.9211 (t) cc_final: 0.8930 (p) REVERT: s 97 LEU cc_start: 0.9126 (tt) cc_final: 0.8597 (tt) REVERT: t 1 MET cc_start: 0.3442 (mpp) cc_final: -0.0026 (tmm) REVERT: t 25 GLU cc_start: 0.8960 (pt0) cc_final: 0.8752 (mp0) REVERT: t 48 GLN cc_start: 0.8984 (mt0) cc_final: 0.8585 (mm-40) REVERT: t 54 GLU cc_start: 0.8630 (mp0) cc_final: 0.8320 (mp0) REVERT: t 69 ARG cc_start: 0.8497 (ttm170) cc_final: 0.8220 (ttm-80) REVERT: t 80 TRP cc_start: 0.8991 (p-90) cc_final: 0.7969 (p-90) REVERT: u 6 ARG cc_start: 0.8581 (ttt180) cc_final: 0.8266 (ttm170) REVERT: u 44 HIS cc_start: 0.8563 (m90) cc_final: 0.8356 (m90) REVERT: u 57 ILE cc_start: 0.8551 (mt) cc_final: 0.8208 (mm) REVERT: u 68 ASN cc_start: 0.8591 (m110) cc_final: 0.8087 (m-40) REVERT: u 100 GLU cc_start: 0.8994 (tt0) cc_final: 0.8792 (tm-30) REVERT: v 20 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8302 (pp) REVERT: v 24 ASN cc_start: 0.9252 (m-40) cc_final: 0.8936 (m110) REVERT: v 25 LYS cc_start: 0.9603 (mttt) cc_final: 0.9359 (mtpp) REVERT: v 43 ASP cc_start: 0.8697 (t70) cc_final: 0.8332 (t70) REVERT: v 45 ASP cc_start: 0.9065 (OUTLIER) cc_final: 0.8379 (t0) REVERT: v 46 LYS cc_start: 0.9079 (mptt) cc_final: 0.8716 (mmtm) REVERT: v 49 ASN cc_start: 0.9508 (m110) cc_final: 0.9217 (m110) REVERT: v 59 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7960 (mt-10) REVERT: v 75 GLN cc_start: 0.8773 (tp40) cc_final: 0.8308 (tp-100) REVERT: w 10 ARG cc_start: 0.7655 (mtm-85) cc_final: 0.6897 (mtp180) REVERT: w 22 PHE cc_start: 0.9055 (m-80) cc_final: 0.8692 (m-80) REVERT: w 39 THR cc_start: 0.8382 (m) cc_final: 0.7985 (p) REVERT: w 54 THR cc_start: 0.9526 (m) cc_final: 0.9256 (m) REVERT: w 58 LYS cc_start: 0.9316 (mtmt) cc_final: 0.9111 (mtpp) REVERT: w 62 LYS cc_start: 0.7822 (mmtt) cc_final: 0.7585 (mmtt) REVERT: w 66 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7960 (tm-30) REVERT: w 73 ARG cc_start: 0.8645 (ptm160) cc_final: 0.8247 (ptm160) REVERT: x 17 ARG cc_start: 0.9071 (mmt90) cc_final: 0.8702 (mmt-90) REVERT: x 31 ASN cc_start: 0.9317 (t0) cc_final: 0.9031 (t0) REVERT: x 36 ARG cc_start: 0.8937 (ttp-170) cc_final: 0.8299 (ttp80) REVERT: x 37 PHE cc_start: 0.8836 (m-80) cc_final: 0.8577 (m-80) REVERT: x 45 PHE cc_start: 0.8307 (m-80) cc_final: 0.7612 (m-80) REVERT: x 60 LYS cc_start: 0.8986 (tttt) cc_final: 0.8371 (tttt) REVERT: y 14 LEU cc_start: 0.9455 (tp) cc_final: 0.9199 (mt) REVERT: y 29 ARG cc_start: 0.9074 (ttp-170) cc_final: 0.8763 (ttp-170) REVERT: y 31 GLN cc_start: 0.9527 (mt0) cc_final: 0.9260 (mm-40) REVERT: y 36 GLN cc_start: 0.9268 (mt0) cc_final: 0.8419 (mt0) REVERT: y 39 GLN cc_start: 0.9338 (mp10) cc_final: 0.9023 (mm-40) REVERT: y 44 LYS cc_start: 0.9626 (tttp) cc_final: 0.9382 (tppt) REVERT: y 58 ASN cc_start: 0.9447 (t0) cc_final: 0.8744 (t0) REVERT: y 59 GLU cc_start: 0.9303 (mm-30) cc_final: 0.9027 (mm-30) REVERT: z 30 ARG cc_start: 0.8687 (mpp80) cc_final: 0.8338 (mtm-85) REVERT: z 36 GLU cc_start: 0.8665 (pt0) cc_final: 0.8322 (tt0) REVERT: z 46 MET cc_start: 0.9335 (mtp) cc_final: 0.8703 (mtp) REVERT: z 56 VAL cc_start: 0.9169 (m) cc_final: 0.8797 (m) REVERT: B 12 ARG cc_start: 0.9305 (ttp80) cc_final: 0.9044 (ttp-170) REVERT: B 18 HIS cc_start: 0.8729 (m-70) cc_final: 0.8331 (m170) REVERT: B 51 ARG cc_start: 0.8918 (ttp-170) cc_final: 0.8682 (ttm170) REVERT: C 6 GLU cc_start: 0.8475 (tm-30) cc_final: 0.8196 (tm-30) REVERT: C 19 PHE cc_start: 0.8777 (p90) cc_final: 0.8415 (p90) REVERT: C 48 TYR cc_start: 0.8618 (m-80) cc_final: 0.8348 (m-80) REVERT: D 12 ARG cc_start: 0.9352 (tpt-90) cc_final: 0.8972 (tpp80) REVERT: D 19 ARG cc_start: 0.9445 (mtp85) cc_final: 0.8859 (mtp85) REVERT: D 37 LYS cc_start: 0.9451 (mtpt) cc_final: 0.9210 (mtpt) REVERT: E 32 LEU cc_start: 0.9312 (mt) cc_final: 0.8882 (mt) REVERT: E 41 ARG cc_start: 0.9071 (ttm110) cc_final: 0.8650 (ttp80) REVERT: F 1 MET cc_start: 0.8523 (ptp) cc_final: 0.7534 (ptp) REVERT: F 2 LYS cc_start: 0.7974 (mttp) cc_final: 0.7608 (tttp) REVERT: F 34 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8450 (ttpt) REVERT: F 35 GLN cc_start: 0.8486 (pt0) cc_final: 0.8068 (pt0) REVERT: G 14 HIS cc_start: 0.6343 (p-80) cc_final: 0.6031 (p-80) REVERT: G 18 GLN cc_start: 0.9072 (tt0) cc_final: 0.8606 (mp10) REVERT: G 22 TRP cc_start: 0.6949 (p-90) cc_final: 0.6479 (p-90) REVERT: G 38 HIS cc_start: 0.8046 (m90) cc_final: 0.7446 (m-70) REVERT: G 48 MET cc_start: 0.8694 (mtp) cc_final: 0.8179 (ttp) REVERT: G 51 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9129 (mp0) REVERT: G 68 PHE cc_start: 0.7613 (m-80) cc_final: 0.7410 (m-80) REVERT: G 89 PHE cc_start: 0.6378 (m-80) cc_final: 0.5967 (m-80) REVERT: G 90 PHE cc_start: 0.7899 (p90) cc_final: 0.7385 (p90) REVERT: G 92 ASN cc_start: 0.8916 (p0) cc_final: 0.8119 (t0) REVERT: G 103 TRP cc_start: 0.9152 (t-100) cc_final: 0.8667 (t-100) REVERT: G 104 LYS cc_start: 0.9305 (pttt) cc_final: 0.8753 (tmtt) REVERT: G 173 LYS cc_start: 0.9097 (mtmm) cc_final: 0.8837 (mtmm) REVERT: G 180 ILE cc_start: 0.9283 (mt) cc_final: 0.8872 (tt) REVERT: H 9 ILE cc_start: 0.8711 (tt) cc_final: 0.8386 (tt) REVERT: H 17 TRP cc_start: 0.8242 (m-90) cc_final: 0.7981 (m-90) REVERT: H 24 ASN cc_start: 0.9251 (m110) cc_final: 0.8793 (m-40) REVERT: H 28 PHE cc_start: 0.8470 (t80) cc_final: 0.8058 (t80) REVERT: H 42 LEU cc_start: 0.9334 (mt) cc_final: 0.9067 (pp) REVERT: H 111 ASP cc_start: 0.9177 (t0) cc_final: 0.8873 (t0) REVERT: H 122 GLN cc_start: 0.9125 (mt0) cc_final: 0.8793 (mt0) REVERT: H 133 MET cc_start: 0.8440 (ttp) cc_final: 0.8177 (mtm) REVERT: H 152 VAL cc_start: 0.9145 (m) cc_final: 0.8823 (m) REVERT: H 164 THR cc_start: 0.9338 (p) cc_final: 0.9082 (p) REVERT: H 200 TRP cc_start: 0.8494 (m-90) cc_final: 0.8036 (m-90) REVERT: I 47 LEU cc_start: 0.8870 (mm) cc_final: 0.8371 (pp) REVERT: I 50 TYR cc_start: 0.9282 (t80) cc_final: 0.9081 (t80) REVERT: I 53 GLN cc_start: 0.8978 (mt0) cc_final: 0.8485 (mm-40) REVERT: I 58 GLN cc_start: 0.8256 (mm110) cc_final: 0.7376 (mm-40) REVERT: I 68 GLU cc_start: 0.9246 (tp30) cc_final: 0.8984 (tp30) REVERT: I 72 ARG cc_start: 0.9289 (tpt90) cc_final: 0.9039 (mmm160) REVERT: I 76 LYS cc_start: 0.9377 (mmmt) cc_final: 0.9046 (mmmt) REVERT: I 122 ILE cc_start: 0.9143 (mp) cc_final: 0.8727 (mp) REVERT: I 123 MET cc_start: 0.7750 (mpp) cc_final: 0.7469 (mpp) REVERT: I 195 ASN cc_start: 0.8135 (t0) cc_final: 0.7783 (t0) REVERT: I 198 LEU cc_start: 0.9303 (mt) cc_final: 0.8986 (mt) REVERT: J 30 PHE cc_start: 0.8537 (m-80) cc_final: 0.8202 (m-10) REVERT: J 61 LYS cc_start: 0.9017 (tttt) cc_final: 0.8443 (tttt) REVERT: J 69 ASN cc_start: 0.9218 (m110) cc_final: 0.8640 (p0) REVERT: J 70 MET cc_start: 0.8715 (ttp) cc_final: 0.8430 (ttm) REVERT: J 79 THR cc_start: 0.7831 (p) cc_final: 0.7597 (t) REVERT: J 83 PRO cc_start: 0.9115 (Cg_endo) cc_final: 0.8714 (Cg_exo) REVERT: J 85 LYS cc_start: 0.9304 (ptmm) cc_final: 0.8762 (tmmt) REVERT: J 137 ARG cc_start: 0.8915 (ttm-80) cc_final: 0.8343 (ttm110) REVERT: J 161 GLU cc_start: 0.9336 (mm-30) cc_final: 0.9087 (tp30) REVERT: K 4 TYR cc_start: 0.8203 (m-80) cc_final: 0.7730 (m-80) REVERT: K 5 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7077 (mp0) REVERT: K 11 HIS cc_start: 0.9229 (t70) cc_final: 0.8912 (t70) REVERT: K 12 PRO cc_start: 0.9598 (Cg_endo) cc_final: 0.8955 (Cg_exo) REVERT: K 46 GLN cc_start: 0.8922 (tm-30) cc_final: 0.8459 (tm-30) REVERT: K 56 LYS cc_start: 0.9342 (mtmt) cc_final: 0.8623 (tppp) REVERT: L 27 ASN cc_start: 0.9296 (m110) cc_final: 0.8304 (t0) REVERT: L 65 LEU cc_start: 0.9529 (mt) cc_final: 0.9050 (mt) REVERT: L 87 PRO cc_start: 0.3146 (Cg_endo) cc_final: 0.2226 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9312 (m-10) cc_final: 0.9109 (m-10) REVERT: M 2 MET cc_start: 0.8443 (tpp) cc_final: 0.8214 (tpp) REVERT: M 9 MET cc_start: 0.9383 (tmm) cc_final: 0.9180 (tmm) REVERT: M 44 PHE cc_start: 0.8985 (m-80) cc_final: 0.8704 (m-80) REVERT: M 46 GLU cc_start: 0.7792 (pm20) cc_final: 0.7495 (pm20) REVERT: M 65 PHE cc_start: 0.8576 (t80) cc_final: 0.7726 (t80) REVERT: M 76 ARG cc_start: 0.9164 (tpt90) cc_final: 0.8431 (tpp-160) REVERT: M 111 THR cc_start: 0.8943 (p) cc_final: 0.8645 (p) REVERT: M 113 ARG cc_start: 0.9060 (ttp80) cc_final: 0.8856 (ptm160) REVERT: N 5 TYR cc_start: 0.8169 (m-80) cc_final: 0.7772 (m-80) REVERT: N 122 ARG cc_start: 0.8160 (tmt-80) cc_final: 0.7867 (tpt-90) REVERT: N 129 ARG cc_start: 0.7638 (tpt170) cc_final: 0.6276 (mmm160) REVERT: O 49 PHE cc_start: 0.8902 (m-80) cc_final: 0.8314 (m-80) REVERT: O 67 ILE cc_start: 0.8917 (mt) cc_final: 0.8565 (pt) REVERT: P 12 ARG cc_start: 0.8564 (mmt-90) cc_final: 0.8298 (mtt-85) REVERT: P 51 PHE cc_start: 0.8096 (m-80) cc_final: 0.7691 (m-80) REVERT: P 56 LYS cc_start: 0.8919 (tttt) cc_final: 0.8428 (ttpp) REVERT: P 80 ASN cc_start: 0.7333 (p0) cc_final: 0.6933 (t0) REVERT: P 86 LYS cc_start: 0.8053 (tttt) cc_final: 0.7559 (ttmt) REVERT: P 104 PHE cc_start: 0.8825 (m-80) cc_final: 0.7876 (m-80) REVERT: P 108 ASN cc_start: 0.8160 (t0) cc_final: 0.7928 (t0) REVERT: Q 35 ARG cc_start: 0.8821 (tpt90) cc_final: 0.8619 (mmm160) REVERT: Q 80 LEU cc_start: 0.9386 (tp) cc_final: 0.9151 (tp) REVERT: Q 87 LYS cc_start: 0.9033 (tttp) cc_final: 0.8687 (tttt) REVERT: Q 97 VAL cc_start: 0.9179 (t) cc_final: 0.8712 (p) REVERT: Q 103 CYS cc_start: 0.7574 (t) cc_final: 0.7220 (t) REVERT: Q 104 SER cc_start: 0.8734 (m) cc_final: 0.8233 (p) REVERT: S 74 ARG cc_start: 0.8267 (ttm-80) cc_final: 0.8064 (mtt-85) REVERT: S 88 MET cc_start: 0.9218 (mmm) cc_final: 0.8479 (mmm) REVERT: S 95 LEU cc_start: 0.8346 (mp) cc_final: 0.8019 (mp) REVERT: T 36 ASN cc_start: 0.9593 (m-40) cc_final: 0.9336 (p0) REVERT: T 37 HIS cc_start: 0.9299 (t70) cc_final: 0.9077 (t70) REVERT: T 47 LYS cc_start: 0.8934 (mmmm) cc_final: 0.8684 (mmtp) REVERT: T 65 LEU cc_start: 0.9667 (mp) cc_final: 0.9298 (tt) REVERT: U 16 PHE cc_start: 0.8834 (t80) cc_final: 0.7578 (t80) REVERT: U 17 TYR cc_start: 0.9152 (m-80) cc_final: 0.8543 (m-80) REVERT: U 32 PHE cc_start: 0.8565 (p90) cc_final: 0.7821 (p90) REVERT: U 51 ARG cc_start: 0.8695 (ttt90) cc_final: 0.8470 (ttp80) REVERT: U 53 ASP cc_start: 0.8156 (t70) cc_final: 0.7811 (t0) REVERT: U 60 TRP cc_start: 0.8838 (m100) cc_final: 0.7947 (m100) REVERT: V 30 HIS cc_start: 0.8570 (t70) cc_final: 0.8100 (t-90) REVERT: V 32 ILE cc_start: 0.9351 (mp) cc_final: 0.9117 (mp) REVERT: V 59 GLU cc_start: 0.6675 (mp0) cc_final: 0.6058 (mp0) REVERT: V 68 LYS cc_start: 0.9040 (ttpt) cc_final: 0.8423 (tppt) REVERT: W 52 ARG cc_start: 0.9020 (mtm-85) cc_final: 0.8627 (ptp-170) REVERT: W 60 ARG cc_start: 0.8430 (mtt180) cc_final: 0.8227 (mtt-85) REVERT: W 69 TYR cc_start: 0.8260 (m-80) cc_final: 0.7725 (m-80) REVERT: Y 54 GLN cc_start: 0.8421 (tt0) cc_final: 0.7812 (tm-30) REVERT: Y 58 ASP cc_start: 0.9150 (t0) cc_final: 0.8823 (m-30) REVERT: Y 68 LYS cc_start: 0.9421 (mppt) cc_final: 0.9213 (mppt) REVERT: Y 70 LYS cc_start: 0.9191 (tttt) cc_final: 0.8892 (ttmt) REVERT: Z 12 ASP cc_start: 0.6801 (m-30) cc_final: 0.6361 (m-30) REVERT: Z 19 LYS cc_start: 0.7109 (mmtp) cc_final: 0.6385 (mmtm) REVERT: Z 38 GLU cc_start: 0.8611 (pp20) cc_final: 0.8277 (pp20) REVERT: Z 43 GLU cc_start: 0.9404 (mt-10) cc_final: 0.9076 (mt-10) REVERT: 8 5 SER cc_start: 0.4329 (t) cc_final: 0.3716 (p) REVERT: 8 39 LEU cc_start: 0.7739 (tp) cc_final: 0.7492 (tp) REVERT: 8 124 GLN cc_start: 0.9606 (mm110) cc_final: 0.9334 (mm-40) outliers start: 44 outliers final: 11 residues processed: 2381 average time/residue: 1.5718 time to fit residues: 6378.0725 Evaluate side-chains 1867 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1852 time to evaluate : 6.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 97 ASP Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain H residue 102 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain Y residue 28 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 890 optimal weight: 10.0000 chunk 799 optimal weight: 10.0000 chunk 443 optimal weight: 8.9990 chunk 273 optimal weight: 20.0000 chunk 539 optimal weight: 5.9990 chunk 427 optimal weight: 0.0970 chunk 826 optimal weight: 10.0000 chunk 319 optimal weight: 9.9990 chunk 502 optimal weight: 3.9990 chunk 615 optimal weight: 10.0000 chunk 958 optimal weight: 10.0000 overall best weight: 5.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 20 ASN b 36 ASN ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 89 ASN b 199 HIS b 259 ASN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 94 GLN c 150 GLN c 167 ASN c 173 GLN d 9 GLN ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 97 ASN ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 21 GLN ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN g 11 ASN ** g 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 145 ASN h 57 ASN h 103 ASN h 122 GLN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 29 GLN i 42 ASN i 104 GLN i 106 GLN i 110 GLN ** j 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 128 ASN k 3 GLN k 82 ASN l 99 ASN l 104 GLN n 23 ASN n 62 ASN o 34 HIS p 6 GLN p 65 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 36 GLN q 43 GLN ** q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 43 ASN ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN t 72 GLN u 73 ASN v 12 GLN v 78 GLN w 46 ASN w 72 ASN y 15 ASN B 3 GLN B 5 ASN G 35 ASN ** G 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN G 176 ASN H 18 ASN H 31 ASN H 99 GLN H 101 ASN ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN I 70 GLN I 99 ASN I 115 GLN I 125 ASN I 130 ASN I 163 GLN I 197 HIS J 69 ASN J 145 ASN ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 55 HIS ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 27 ASN ** L 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 15 ASN M 37 ASN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN N 36 GLN N 74 GLN N 80 HIS O 58 ASN P 37 GLN P 100 ASN P 117 HIS ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 76 HIS Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 36 ASN T 49 HIS ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 46 HIS W 18 GLN ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 51 ASN Y 69 ASN ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 188 ASN ** 8 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 86 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.2251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.122 160483 Z= 0.290 Angle : 0.716 12.750 239736 Z= 0.371 Chirality : 0.041 0.302 30614 Planarity : 0.006 0.087 13088 Dihedral : 22.920 179.662 79474 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 20.18 Ramachandran Plot: Outliers : 0.28 % Allowed : 8.81 % Favored : 90.90 % Rotamer: Outliers : 5.27 % Allowed : 18.87 % Favored : 75.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.50 % Twisted General : 0.05 % 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: -3.68 (0.09), residues: 6036 helix: -2.02 (0.10), residues: 1857 sheet: -2.10 (0.15), residues: 988 loop : -2.86 (0.09), residues: 3191 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP x 38 HIS 0.012 0.002 HIS P 21 PHE 0.037 0.002 PHE e 98 TYR 0.028 0.002 TYR q 24 ARG 0.017 0.001 ARG g 27 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2253 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1989 time to evaluate : 6.350 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 17 LYS cc_start: 0.8996 (ptpp) cc_final: 0.8662 (pttp) REVERT: b 78 GLU cc_start: 0.8955 (tm-30) cc_final: 0.8455 (tm-30) REVERT: b 81 GLU cc_start: 0.8838 (tt0) cc_final: 0.8593 (tt0) REVERT: b 97 ASP cc_start: 0.7298 (p0) cc_final: 0.6589 (p0) REVERT: b 145 MET cc_start: 0.8860 (mmt) cc_final: 0.8351 (mmt) REVERT: b 176 ARG cc_start: 0.9293 (tpt90) cc_final: 0.8797 (mmm-85) REVERT: b 193 GLU cc_start: 0.8408 (mp0) cc_final: 0.8195 (mp0) REVERT: b 241 LYS cc_start: 0.8548 (tptt) cc_final: 0.8226 (tppt) REVERT: b 250 GLN cc_start: 0.9086 (tm-30) cc_final: 0.8430 (tm-30) REVERT: b 254 LYS cc_start: 0.8901 (tppt) cc_final: 0.8537 (tptt) REVERT: b 255 LYS cc_start: 0.9206 (mmtp) cc_final: 0.8943 (mttt) REVERT: b 268 ARG cc_start: 0.8801 (tpt170) cc_final: 0.8232 (mmm-85) REVERT: c 28 GLU cc_start: 0.7952 (pp20) cc_final: 0.7733 (pp20) REVERT: c 29 VAL cc_start: 0.9629 (t) cc_final: 0.9361 (t) REVERT: c 59 ARG cc_start: 0.8121 (tpp-160) cc_final: 0.7895 (tpp-160) REVERT: c 64 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8204 (pt0) REVERT: c 100 LEU cc_start: 0.9620 (mt) cc_final: 0.9332 (mm) REVERT: c 103 ASP cc_start: 0.8953 (m-30) cc_final: 0.8699 (p0) REVERT: c 123 LYS cc_start: 0.9170 (ttpp) cc_final: 0.8746 (ttpp) REVERT: c 141 ARG cc_start: 0.9448 (mtp85) cc_final: 0.9181 (mtp85) REVERT: c 149 ASN cc_start: 0.8570 (t0) cc_final: 0.8024 (t0) REVERT: c 165 MET cc_start: 0.8740 (ttt) cc_final: 0.8415 (ttm) REVERT: c 169 ARG cc_start: 0.8856 (OUTLIER) cc_final: 0.8393 (ptm160) REVERT: c 181 ASP cc_start: 0.8466 (t0) cc_final: 0.8109 (t0) REVERT: c 185 ASN cc_start: 0.9156 (t0) cc_final: 0.8817 (t0) REVERT: d 24 ASN cc_start: 0.8766 (t0) cc_final: 0.8463 (t0) REVERT: d 88 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8414 (mmp80) REVERT: d 94 GLN cc_start: 0.9253 (pm20) cc_final: 0.8941 (pm20) REVERT: d 97 ASN cc_start: 0.9118 (m-40) cc_final: 0.8674 (m110) REVERT: d 115 GLN cc_start: 0.8464 (mm-40) cc_final: 0.7890 (tm-30) REVERT: d 136 GLN cc_start: 0.9487 (tp-100) cc_final: 0.9206 (tp-100) REVERT: d 145 ASP cc_start: 0.9200 (m-30) cc_final: 0.8962 (t0) REVERT: d 199 MET cc_start: 0.8859 (ptp) cc_final: 0.8580 (ptt) REVERT: d 200 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8719 (pp) REVERT: e 19 PHE cc_start: 0.9218 (m-80) cc_final: 0.8703 (m-80) REVERT: e 20 ASN cc_start: 0.9165 (t0) cc_final: 0.8779 (t0) REVERT: e 32 LYS cc_start: 0.9433 (pttt) cc_final: 0.8977 (ptmm) REVERT: e 89 THR cc_start: 0.8039 (p) cc_final: 0.7252 (p) REVERT: e 98 PHE cc_start: 0.8425 (t80) cc_final: 0.8154 (t80) REVERT: e 110 ILE cc_start: 0.6096 (mm) cc_final: 0.5885 (mm) REVERT: e 137 PHE cc_start: 0.8605 (m-80) cc_final: 0.8083 (m-10) REVERT: f 15 ASP cc_start: 0.7236 (m-30) cc_final: 0.6957 (m-30) REVERT: f 25 ILE cc_start: 0.8470 (mm) cc_final: 0.8174 (mm) REVERT: f 82 PHE cc_start: 0.7504 (m-80) cc_final: 0.7101 (m-80) REVERT: f 85 LYS cc_start: 0.8624 (mttt) cc_final: 0.8213 (ttmt) REVERT: f 132 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.8966 (pt) REVERT: f 142 GLN cc_start: 0.8700 (tp-100) cc_final: 0.8335 (tp-100) REVERT: f 176 LYS cc_start: 0.2548 (mptt) cc_final: 0.1547 (ptpt) REVERT: g 17 ASP cc_start: 0.8923 (m-30) cc_final: 0.8648 (p0) REVERT: j 1 MET cc_start: 0.8428 (tpp) cc_final: 0.7171 (tmm) REVERT: j 2 LYS cc_start: 0.9100 (mtmt) cc_final: 0.8799 (mtmt) REVERT: j 13 ARG cc_start: 0.8618 (mtt90) cc_final: 0.7750 (mtt-85) REVERT: j 28 LEU cc_start: 0.9486 (tt) cc_final: 0.9264 (tt) REVERT: j 31 GLU cc_start: 0.8863 (tp30) cc_final: 0.8425 (tm-30) REVERT: j 32 LEU cc_start: 0.9687 (mt) cc_final: 0.9215 (mt) REVERT: j 43 GLU cc_start: 0.9389 (pm20) cc_final: 0.9161 (pm20) REVERT: j 49 ASP cc_start: 0.8514 (p0) cc_final: 0.7380 (p0) REVERT: j 53 TYR cc_start: 0.9074 (m-80) cc_final: 0.8754 (m-80) REVERT: j 67 ASN cc_start: 0.8157 (t0) cc_final: 0.7855 (t0) REVERT: j 92 MET cc_start: 0.9634 (tpp) cc_final: 0.9191 (mmm) REVERT: j 99 ARG cc_start: 0.9646 (tpp80) cc_final: 0.9302 (tpp80) REVERT: j 140 LEU cc_start: 0.9382 (mt) cc_final: 0.9178 (mt) REVERT: k 53 LYS cc_start: 0.9182 (mtmm) cc_final: 0.8661 (mtmm) REVERT: k 56 ASP cc_start: 0.8962 (m-30) cc_final: 0.8411 (m-30) REVERT: k 66 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8748 (tttm) REVERT: k 73 ASP cc_start: 0.9014 (p0) cc_final: 0.8663 (p0) REVERT: k 110 GLU cc_start: 0.9187 (tm-30) cc_final: 0.8562 (tm-30) REVERT: l 17 LYS cc_start: 0.9194 (mtmt) cc_final: 0.8925 (mtpt) REVERT: l 50 PHE cc_start: 0.8887 (t80) cc_final: 0.8532 (t80) REVERT: l 84 LYS cc_start: 0.9233 (mttp) cc_final: 0.9033 (ttpt) REVERT: l 115 GLU cc_start: 0.8164 (tm-30) cc_final: 0.7788 (tm-30) REVERT: m 6 ARG cc_start: 0.8578 (ttt-90) cc_final: 0.8169 (tpt90) REVERT: m 7 THR cc_start: 0.8995 (p) cc_final: 0.8608 (t) REVERT: m 28 PHE cc_start: 0.8680 (m-80) cc_final: 0.8454 (m-80) REVERT: m 31 PHE cc_start: 0.8684 (m-80) cc_final: 0.8391 (m-80) REVERT: m 47 GLU cc_start: 0.9004 (tp30) cc_final: 0.8685 (tp30) REVERT: m 71 LYS cc_start: 0.8854 (ttmm) cc_final: 0.8562 (ttmm) REVERT: m 82 MET cc_start: 0.8631 (mmp) cc_final: 0.8362 (mmp) REVERT: m 104 GLU cc_start: 0.7823 (tt0) cc_final: 0.7543 (tt0) REVERT: m 106 ASP cc_start: 0.8580 (t0) cc_final: 0.8360 (p0) REVERT: n 53 THR cc_start: 0.9369 (m) cc_final: 0.9138 (p) REVERT: n 78 LYS cc_start: 0.9272 (tppp) cc_final: 0.8864 (tptp) REVERT: o 17 LYS cc_start: 0.9530 (tttt) cc_final: 0.9269 (tptp) REVERT: o 33 ARG cc_start: 0.9001 (ttm170) cc_final: 0.8259 (tmm-80) REVERT: o 34 HIS cc_start: 0.7890 (OUTLIER) cc_final: 0.7372 (m-70) REVERT: o 67 ASN cc_start: 0.8603 (OUTLIER) cc_final: 0.8038 (p0) REVERT: o 68 LYS cc_start: 0.9118 (mttt) cc_final: 0.8903 (mmmm) REVERT: o 76 LYS cc_start: 0.9506 (ttmt) cc_final: 0.9181 (tmmt) REVERT: o 80 GLU cc_start: 0.9428 (mt-10) cc_final: 0.8895 (mt-10) REVERT: o 84 GLU cc_start: 0.9148 (mm-30) cc_final: 0.8937 (mm-30) REVERT: o 98 GLN cc_start: 0.8542 (tp-100) cc_final: 0.8006 (tm-30) REVERT: p 9 GLN cc_start: 0.9512 (pp30) cc_final: 0.9289 (pp30) REVERT: p 86 LYS cc_start: 0.9575 (mmmm) cc_final: 0.8643 (mtmt) REVERT: q 10 ARG cc_start: 0.8688 (ttm110) cc_final: 0.8206 (tpp80) REVERT: q 19 GLN cc_start: 0.9140 (mt0) cc_final: 0.8683 (mp10) REVERT: q 47 ARG cc_start: 0.9259 (ttp80) cc_final: 0.8926 (tmm-80) REVERT: q 60 TRP cc_start: 0.9544 (m-10) cc_final: 0.8811 (m-90) REVERT: q 75 TYR cc_start: 0.8939 (t80) cc_final: 0.8649 (t80) REVERT: r 1 MET cc_start: 0.7949 (ttt) cc_final: 0.7739 (ttt) REVERT: r 6 GLN cc_start: 0.9188 (tt0) cc_final: 0.8892 (tm-30) REVERT: r 19 THR cc_start: 0.9153 (OUTLIER) cc_final: 0.8934 (t) REVERT: r 22 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8483 (pp) REVERT: r 24 LYS cc_start: 0.9373 (tttt) cc_final: 0.8841 (ttmt) REVERT: r 49 ILE cc_start: 0.7399 (pt) cc_final: 0.7147 (pt) REVERT: r 85 LYS cc_start: 0.8746 (ttmt) cc_final: 0.8426 (mtpp) REVERT: s 15 GLN cc_start: 0.8622 (tt0) cc_final: 0.8411 (tt0) REVERT: s 48 LYS cc_start: 0.9359 (tttm) cc_final: 0.9085 (ttmm) REVERT: s 86 MET cc_start: 0.8660 (tpp) cc_final: 0.8384 (tpp) REVERT: s 99 ARG cc_start: 0.9411 (mmm-85) cc_final: 0.9007 (mmt90) REVERT: s 109 ASP cc_start: 0.9150 (p0) cc_final: 0.8919 (p0) REVERT: t 33 LYS cc_start: 0.8612 (mtmt) cc_final: 0.8368 (mttt) REVERT: t 54 GLU cc_start: 0.8751 (mp0) cc_final: 0.8425 (mp0) REVERT: t 69 ARG cc_start: 0.8907 (ttm110) cc_final: 0.8549 (ttm-80) REVERT: t 80 TRP cc_start: 0.8801 (p-90) cc_final: 0.8007 (p-90) REVERT: u 8 ASP cc_start: 0.8881 (t70) cc_final: 0.8650 (m-30) REVERT: u 44 HIS cc_start: 0.8566 (m90) cc_final: 0.8355 (m90) REVERT: u 65 GLN cc_start: 0.8637 (mm110) cc_final: 0.8304 (mm-40) REVERT: u 68 ASN cc_start: 0.8695 (m110) cc_final: 0.8060 (m110) REVERT: v 1 MET cc_start: 0.7557 (ttp) cc_final: 0.7331 (ptt) REVERT: v 9 ARG cc_start: 0.8421 (mmm-85) cc_final: 0.8024 (mmm-85) REVERT: v 20 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8735 (pp) REVERT: v 24 ASN cc_start: 0.9282 (m-40) cc_final: 0.9080 (m110) REVERT: v 25 LYS cc_start: 0.9657 (mttt) cc_final: 0.9434 (mtpp) REVERT: v 46 LYS cc_start: 0.9127 (mptt) cc_final: 0.8859 (mmtm) REVERT: w 10 ARG cc_start: 0.7688 (mtm-85) cc_final: 0.6968 (mtt180) REVERT: w 39 THR cc_start: 0.8429 (m) cc_final: 0.7999 (p) REVERT: w 54 THR cc_start: 0.9322 (m) cc_final: 0.9016 (m) REVERT: w 62 LYS cc_start: 0.7839 (mmtt) cc_final: 0.7542 (mmtt) REVERT: w 64 LYS cc_start: 0.9350 (mmmm) cc_final: 0.9103 (tppt) REVERT: w 66 GLU cc_start: 0.8446 (tm-30) cc_final: 0.8035 (tm-30) REVERT: w 79 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8428 (mp0) REVERT: x 2 ARG cc_start: 0.8931 (mtt-85) cc_final: 0.8673 (mtp85) REVERT: x 5 GLN cc_start: 0.9300 (mm-40) cc_final: 0.9026 (mm110) REVERT: x 31 ASN cc_start: 0.9299 (t0) cc_final: 0.8349 (t0) REVERT: x 36 ARG cc_start: 0.8845 (ttp-170) cc_final: 0.8111 (ttp80) REVERT: x 45 PHE cc_start: 0.8292 (m-80) cc_final: 0.7338 (m-80) REVERT: x 60 LYS cc_start: 0.9183 (tttt) cc_final: 0.8921 (tttt) REVERT: x 71 ARG cc_start: 0.8869 (ttp-110) cc_final: 0.8523 (ttm110) REVERT: y 13 GLU cc_start: 0.8745 (pp20) cc_final: 0.8217 (pp20) REVERT: y 14 LEU cc_start: 0.9252 (tp) cc_final: 0.8889 (mt) REVERT: y 29 ARG cc_start: 0.9222 (ttp-170) cc_final: 0.8931 (ttp-170) REVERT: y 36 GLN cc_start: 0.9286 (mt0) cc_final: 0.8544 (mt0) REVERT: y 39 GLN cc_start: 0.9428 (mp10) cc_final: 0.9156 (mm-40) REVERT: y 44 LYS cc_start: 0.9670 (tttp) cc_final: 0.9351 (tppt) REVERT: y 48 ARG cc_start: 0.8766 (mmt180) cc_final: 0.8204 (tpp-160) REVERT: y 58 ASN cc_start: 0.9423 (t0) cc_final: 0.9159 (p0) REVERT: y 59 GLU cc_start: 0.9232 (mm-30) cc_final: 0.8546 (tm-30) REVERT: y 60 LYS cc_start: 0.9582 (mmmt) cc_final: 0.9375 (mmmm) REVERT: z 24 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9083 (tt) REVERT: z 30 ARG cc_start: 0.8772 (mpp80) cc_final: 0.8285 (mtm-85) REVERT: B 12 ARG cc_start: 0.9432 (ttp80) cc_final: 0.9127 (ttp-170) REVERT: B 18 HIS cc_start: 0.8805 (m-70) cc_final: 0.8450 (m170) REVERT: B 47 TYR cc_start: 0.8973 (m-80) cc_final: 0.8771 (m-10) REVERT: B 54 ILE cc_start: 0.9119 (mm) cc_final: 0.8857 (tp) REVERT: C 6 GLU cc_start: 0.8455 (tm-30) cc_final: 0.8122 (tm-30) REVERT: C 19 PHE cc_start: 0.8663 (p90) cc_final: 0.8355 (p90) REVERT: C 20 TYR cc_start: 0.7970 (m-80) cc_final: 0.7612 (m-80) REVERT: C 43 ARG cc_start: 0.8907 (mtp180) cc_final: 0.8624 (mmm-85) REVERT: C 48 TYR cc_start: 0.9065 (m-80) cc_final: 0.8590 (m-80) REVERT: D 12 ARG cc_start: 0.9394 (tpt-90) cc_final: 0.8946 (tpp80) REVERT: D 19 ARG cc_start: 0.9378 (mtp85) cc_final: 0.9030 (mtp85) REVERT: D 37 LYS cc_start: 0.9396 (mtpt) cc_final: 0.9147 (tttt) REVERT: D 41 ARG cc_start: 0.8511 (mmt-90) cc_final: 0.8291 (mmt-90) REVERT: D 44 VAL cc_start: 0.9390 (m) cc_final: 0.8980 (p) REVERT: E 41 ARG cc_start: 0.9081 (ttm170) cc_final: 0.8715 (ttp80) REVERT: E 60 CYS cc_start: 0.8696 (m) cc_final: 0.8147 (m) REVERT: F 1 MET cc_start: 0.8543 (ptp) cc_final: 0.7664 (ptp) REVERT: F 4 ARG cc_start: 0.8550 (ptp-170) cc_final: 0.8157 (ptp-170) REVERT: F 34 LYS cc_start: 0.9055 (ttpt) cc_final: 0.8643 (ttpt) REVERT: F 35 GLN cc_start: 0.8691 (pt0) cc_final: 0.8263 (pt0) REVERT: F 36 ARG cc_start: 0.8534 (ttt-90) cc_final: 0.8251 (ttt-90) REVERT: G 18 GLN cc_start: 0.9060 (tt0) cc_final: 0.8588 (mp10) REVERT: G 22 TRP cc_start: 0.7144 (p-90) cc_final: 0.6562 (p-90) REVERT: G 35 ASN cc_start: 0.9253 (OUTLIER) cc_final: 0.9052 (p0) REVERT: G 38 HIS cc_start: 0.8344 (m90) cc_final: 0.7583 (m-70) REVERT: G 48 MET cc_start: 0.8570 (mtp) cc_final: 0.8367 (ttp) REVERT: G 68 PHE cc_start: 0.7543 (m-80) cc_final: 0.6987 (m-80) REVERT: G 77 GLU cc_start: 0.9390 (mm-30) cc_final: 0.8991 (pm20) REVERT: G 89 PHE cc_start: 0.6204 (m-80) cc_final: 0.5384 (m-80) REVERT: G 90 PHE cc_start: 0.7835 (p90) cc_final: 0.7072 (p90) REVERT: G 103 TRP cc_start: 0.9180 (t-100) cc_final: 0.8768 (t-100) REVERT: G 104 LYS cc_start: 0.9231 (pttt) cc_final: 0.8819 (tmtt) REVERT: G 144 GLU cc_start: 0.9590 (tp30) cc_final: 0.9385 (mm-30) REVERT: G 167 HIS cc_start: 0.8545 (t-90) cc_final: 0.8264 (t-90) REVERT: G 180 ILE cc_start: 0.9362 (mt) cc_final: 0.8984 (tt) REVERT: H 9 ILE cc_start: 0.8566 (tt) cc_final: 0.8253 (tt) REVERT: H 17 TRP cc_start: 0.7970 (m-90) cc_final: 0.6678 (m-90) REVERT: H 111 ASP cc_start: 0.9139 (t0) cc_final: 0.8845 (t0) REVERT: H 122 GLN cc_start: 0.9077 (mt0) cc_final: 0.8739 (mt0) REVERT: H 139 ASN cc_start: 0.8751 (m110) cc_final: 0.8484 (m-40) REVERT: H 142 ARG cc_start: 0.9167 (ptt90) cc_final: 0.8944 (ptp90) REVERT: H 166 TRP cc_start: 0.8816 (p-90) cc_final: 0.8403 (p-90) REVERT: I 53 GLN cc_start: 0.8997 (mt0) cc_final: 0.8537 (mm-40) REVERT: I 68 GLU cc_start: 0.9209 (tp30) cc_final: 0.8886 (tp30) REVERT: I 70 GLN cc_start: 0.9109 (tt0) cc_final: 0.8783 (tt0) REVERT: I 74 TYR cc_start: 0.9633 (m-80) cc_final: 0.9391 (m-80) REVERT: I 104 MET cc_start: 0.7912 (mmt) cc_final: 0.7469 (mmt) REVERT: I 163 GLN cc_start: 0.9412 (OUTLIER) cc_final: 0.8787 (pm20) REVERT: I 195 ASN cc_start: 0.8283 (t0) cc_final: 0.7746 (t0) REVERT: I 198 LEU cc_start: 0.9354 (mt) cc_final: 0.9012 (mt) REVERT: J 20 VAL cc_start: 0.9431 (OUTLIER) cc_final: 0.9105 (p) REVERT: J 25 LYS cc_start: 0.9545 (tmmt) cc_final: 0.9323 (ttpp) REVERT: J 30 PHE cc_start: 0.8430 (m-80) cc_final: 0.8153 (m-10) REVERT: J 44 ARG cc_start: 0.9292 (mtp180) cc_final: 0.8837 (mtp85) REVERT: J 63 MET cc_start: 0.9307 (mmm) cc_final: 0.9084 (mmm) REVERT: J 69 ASN cc_start: 0.9258 (m-40) cc_final: 0.8994 (m110) REVERT: J 70 MET cc_start: 0.8381 (ttp) cc_final: 0.8025 (ttm) REVERT: J 85 LYS cc_start: 0.9229 (ptmm) cc_final: 0.8578 (tmmt) REVERT: J 92 ARG cc_start: 0.8948 (mmm160) cc_final: 0.8714 (mmp-170) REVERT: J 94 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8389 (m-80) REVERT: J 95 MET cc_start: 0.8682 (OUTLIER) cc_final: 0.8427 (mtm) REVERT: J 161 GLU cc_start: 0.9402 (mm-30) cc_final: 0.9118 (tp30) REVERT: K 4 TYR cc_start: 0.8464 (m-80) cc_final: 0.8003 (m-80) REVERT: K 5 GLU cc_start: 0.8353 (mt-10) cc_final: 0.6950 (mp0) REVERT: K 11 HIS cc_start: 0.9271 (t70) cc_final: 0.8889 (t70) REVERT: K 23 GLU cc_start: 0.9294 (mp0) cc_final: 0.8982 (mp0) REVERT: K 56 LYS cc_start: 0.9422 (mtmt) cc_final: 0.8844 (tppp) REVERT: L 34 LYS cc_start: 0.8628 (mttt) cc_final: 0.8289 (mmtt) REVERT: L 65 LEU cc_start: 0.9419 (mt) cc_final: 0.9064 (mt) REVERT: L 87 PRO cc_start: 0.2937 (Cg_endo) cc_final: 0.2446 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9374 (m-10) cc_final: 0.8910 (m-10) REVERT: L 147 ASN cc_start: 0.6473 (p0) cc_final: 0.6115 (p0) REVERT: M 44 PHE cc_start: 0.8903 (m-80) cc_final: 0.8563 (m-80) REVERT: M 46 GLU cc_start: 0.7835 (pm20) cc_final: 0.7572 (pm20) REVERT: M 76 ARG cc_start: 0.9080 (tpt90) cc_final: 0.8463 (tpp-160) REVERT: M 113 ARG cc_start: 0.9185 (ttp80) cc_final: 0.8894 (ptm-80) REVERT: N 5 TYR cc_start: 0.8243 (m-80) cc_final: 0.7789 (m-80) REVERT: N 11 ARG cc_start: 0.8818 (tpt-90) cc_final: 0.8453 (tpt-90) REVERT: N 113 LYS cc_start: 0.7873 (tttp) cc_final: 0.7027 (tttm) REVERT: N 122 ARG cc_start: 0.8343 (tmt-80) cc_final: 0.7729 (tpt-90) REVERT: N 129 ARG cc_start: 0.7916 (tpt170) cc_final: 0.6512 (tpt170) REVERT: P 56 LYS cc_start: 0.8902 (tttt) cc_final: 0.8407 (ttpt) REVERT: P 80 ASN cc_start: 0.7679 (p0) cc_final: 0.6961 (t0) REVERT: P 82 GLU cc_start: 0.8636 (mp0) cc_final: 0.7813 (mm-30) REVERT: P 86 LYS cc_start: 0.8252 (tttt) cc_final: 0.7735 (ttmt) REVERT: P 104 PHE cc_start: 0.8857 (m-80) cc_final: 0.7970 (m-80) REVERT: Q 43 LYS cc_start: 0.9111 (ttmt) cc_final: 0.8875 (mttp) REVERT: Q 61 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7141 (mm-30) REVERT: Q 97 VAL cc_start: 0.9347 (t) cc_final: 0.9128 (t) REVERT: Q 103 CYS cc_start: 0.7953 (t) cc_final: 0.7604 (t) REVERT: R 7 ASN cc_start: 0.8761 (t0) cc_final: 0.8560 (t0) REVERT: R 19 THR cc_start: 0.8473 (p) cc_final: 0.7890 (p) REVERT: R 26 LYS cc_start: 0.8957 (tppt) cc_final: 0.8732 (mmmt) REVERT: S 88 MET cc_start: 0.9326 (mmm) cc_final: 0.8541 (mmm) REVERT: S 95 LEU cc_start: 0.8260 (mp) cc_final: 0.7739 (mp) REVERT: T 39 GLN cc_start: 0.8908 (tp40) cc_final: 0.8591 (tp-100) REVERT: T 64 LYS cc_start: 0.9399 (mttm) cc_final: 0.8962 (tppt) REVERT: T 79 GLN cc_start: 0.9062 (tm-30) cc_final: 0.8548 (tm-30) REVERT: U 1 MET cc_start: 0.5466 (tpt) cc_final: 0.5192 (tpt) REVERT: U 9 HIS cc_start: 0.8178 (m90) cc_final: 0.7724 (m170) REVERT: U 17 TYR cc_start: 0.9202 (m-80) cc_final: 0.8714 (m-80) REVERT: U 32 PHE cc_start: 0.8395 (p90) cc_final: 0.7495 (p90) REVERT: U 40 ASN cc_start: 0.8939 (t0) cc_final: 0.8697 (t0) REVERT: U 51 ARG cc_start: 0.8649 (ttt90) cc_final: 0.8372 (ttp-170) REVERT: U 53 ASP cc_start: 0.7543 (t70) cc_final: 0.7131 (t0) REVERT: U 60 TRP cc_start: 0.8929 (m100) cc_final: 0.8617 (m100) REVERT: V 10 ARG cc_start: 0.9091 (mtp180) cc_final: 0.8553 (mtp85) REVERT: V 26 ARG cc_start: 0.7391 (mpp80) cc_final: 0.7128 (mpp80) REVERT: V 30 HIS cc_start: 0.8771 (t70) cc_final: 0.8251 (t70) REVERT: V 32 ILE cc_start: 0.9424 (mp) cc_final: 0.9118 (mp) REVERT: V 68 LYS cc_start: 0.9086 (ttpt) cc_final: 0.8352 (tppt) REVERT: W 49 LYS cc_start: 0.6866 (mmtt) cc_final: 0.6243 (mmtt) REVERT: Y 9 ARG cc_start: 0.9007 (mtp180) cc_final: 0.8787 (mtp180) REVERT: Y 54 GLN cc_start: 0.8165 (tt0) cc_final: 0.7568 (tm-30) REVERT: Y 58 ASP cc_start: 0.8941 (t0) cc_final: 0.8645 (m-30) REVERT: Y 60 GLN cc_start: 0.9211 (mm-40) cc_final: 0.8998 (mp10) REVERT: Y 67 HIS cc_start: 0.8067 (t-170) cc_final: 0.7737 (t-170) REVERT: Z 12 ASP cc_start: 0.6653 (m-30) cc_final: 0.6258 (m-30) REVERT: Z 43 GLU cc_start: 0.9326 (mt-10) cc_final: 0.9048 (mt-10) REVERT: 8 52 TYR cc_start: 0.6625 (OUTLIER) cc_final: 0.5572 (m-10) REVERT: 8 75 GLN cc_start: 0.6284 (mm-40) cc_final: 0.5952 (mm110) REVERT: 8 77 TYR cc_start: 0.7820 (m-10) cc_final: 0.7478 (m-10) REVERT: 8 116 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8739 (mt-10) REVERT: 8 124 GLN cc_start: 0.9646 (mm110) cc_final: 0.9379 (mm-40) outliers start: 264 outliers final: 159 residues processed: 2091 average time/residue: 1.3332 time to fit residues: 4782.9773 Evaluate side-chains 2003 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1827 time to evaluate : 6.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain d residue 200 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 133 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 42 ASN Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 52 ASP Chi-restraints excluded: chain j residue 128 ASN Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 117 SER Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 105 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 73 ASN Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 15 SER 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 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 24 LEU Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 225 SER Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 101 ASN Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 163 GLN Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 60 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 82 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 41 PHE Chi-restraints excluded: chain 8 residue 52 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 532 optimal weight: 0.0030 chunk 297 optimal weight: 20.0000 chunk 797 optimal weight: 10.0000 chunk 652 optimal weight: 10.0000 chunk 264 optimal weight: 20.0000 chunk 959 optimal weight: 10.0000 chunk 1036 optimal weight: 30.0000 chunk 854 optimal weight: 10.0000 chunk 951 optimal weight: 30.0000 chunk 327 optimal weight: 8.9990 chunk 769 optimal weight: 30.0000 overall best weight: 7.8004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 42 ASN ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 ASN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 3 GLN k 82 ASN ** m 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN n 81 ASN ** o 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 36 GLN q 70 GLN q 71 ASN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 48 GLN v 12 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 46 ASN ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN B 3 GLN F 35 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN H 99 GLN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 115 GLN I 130 ASN ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 80 HIS ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.2934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.133 160483 Z= 0.356 Angle : 0.706 13.995 239736 Z= 0.364 Chirality : 0.040 0.333 30614 Planarity : 0.006 0.071 13088 Dihedral : 23.105 179.846 79457 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 23.25 Ramachandran Plot: Outliers : 0.30 % Allowed : 10.27 % Favored : 89.43 % Rotamer: Outliers : 7.19 % Allowed : 22.02 % Favored : 70.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.50 % 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: -3.07 (0.10), residues: 6036 helix: -1.23 (0.11), residues: 1849 sheet: -1.93 (0.16), residues: 952 loop : -2.62 (0.10), residues: 3235 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP x 38 HIS 0.026 0.002 HIS o 34 PHE 0.028 0.002 PHE e 98 TYR 0.028 0.002 TYR q 31 ARG 0.023 0.001 ARG M 14 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2244 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1884 time to evaluate : 5.744 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: b 78 GLU cc_start: 0.9052 (tm-30) cc_final: 0.8488 (tm-30) REVERT: b 81 GLU cc_start: 0.8866 (tt0) cc_final: 0.8432 (tt0) REVERT: b 145 MET cc_start: 0.9020 (mmt) cc_final: 0.8542 (mmt) REVERT: b 176 ARG cc_start: 0.9321 (tpt90) cc_final: 0.8836 (mmm-85) REVERT: b 184 GLU cc_start: 0.8445 (pm20) cc_final: 0.8108 (pm20) REVERT: b 193 GLU cc_start: 0.8602 (mp0) cc_final: 0.8400 (mp0) REVERT: b 224 MET cc_start: 0.9011 (mmt) cc_final: 0.8351 (mmt) REVERT: b 241 LYS cc_start: 0.8618 (tptt) cc_final: 0.8257 (tppt) REVERT: b 250 GLN cc_start: 0.9090 (tm-30) cc_final: 0.8373 (tm-30) REVERT: b 255 LYS cc_start: 0.9251 (mmtp) cc_final: 0.8838 (mttt) REVERT: c 13 ARG cc_start: 0.9023 (OUTLIER) cc_final: 0.8704 (ptm160) REVERT: c 28 GLU cc_start: 0.7914 (pp20) cc_final: 0.7692 (pp20) REVERT: c 29 VAL cc_start: 0.9621 (t) cc_final: 0.9284 (t) REVERT: c 100 LEU cc_start: 0.9601 (mt) cc_final: 0.9299 (mm) REVERT: c 103 ASP cc_start: 0.8995 (m-30) cc_final: 0.8731 (p0) REVERT: c 121 THR cc_start: 0.9343 (p) cc_final: 0.8997 (p) REVERT: c 127 PHE cc_start: 0.9390 (m-80) cc_final: 0.9107 (m-80) REVERT: c 141 ARG cc_start: 0.9513 (mtp85) cc_final: 0.9309 (mtp85) REVERT: c 149 ASN cc_start: 0.8768 (t0) cc_final: 0.8075 (t0) REVERT: c 165 MET cc_start: 0.8749 (ttt) cc_final: 0.8452 (ttm) REVERT: c 169 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.8397 (ptm160) REVERT: c 185 ASN cc_start: 0.9241 (t0) cc_final: 0.8771 (t0) REVERT: d 24 ASN cc_start: 0.8874 (t0) cc_final: 0.8444 (t0) REVERT: d 88 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.8516 (mmp80) REVERT: d 94 GLN cc_start: 0.9253 (pm20) cc_final: 0.8963 (pm20) REVERT: d 97 ASN cc_start: 0.9238 (m-40) cc_final: 0.8852 (m-40) REVERT: d 115 GLN cc_start: 0.8496 (mm-40) cc_final: 0.7834 (tm-30) REVERT: d 136 GLN cc_start: 0.9436 (tp-100) cc_final: 0.9151 (tp-100) REVERT: d 200 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8740 (pp) REVERT: e 19 PHE cc_start: 0.9198 (m-80) cc_final: 0.8898 (m-80) REVERT: e 20 ASN cc_start: 0.9150 (t0) cc_final: 0.8782 (t0) REVERT: e 32 LYS cc_start: 0.9507 (pttt) cc_final: 0.9064 (ptmm) REVERT: e 47 LYS cc_start: 0.9749 (mttt) cc_final: 0.9381 (tptt) REVERT: e 70 ARG cc_start: 0.8616 (mtm180) cc_final: 0.8393 (ptt180) REVERT: e 89 THR cc_start: 0.7636 (p) cc_final: 0.7396 (p) REVERT: e 95 MET cc_start: 0.8358 (ppp) cc_final: 0.8045 (ppp) REVERT: e 98 PHE cc_start: 0.8409 (t80) cc_final: 0.8193 (t80) REVERT: e 131 VAL cc_start: 0.5403 (OUTLIER) cc_final: 0.5120 (p) REVERT: e 137 PHE cc_start: 0.8713 (m-80) cc_final: 0.8213 (m-10) REVERT: f 15 ASP cc_start: 0.7223 (m-30) cc_final: 0.6925 (m-30) REVERT: f 51 PHE cc_start: 0.8472 (m-80) cc_final: 0.6780 (m-10) REVERT: f 68 ARG cc_start: 0.8787 (tmt170) cc_final: 0.8191 (tpp-160) REVERT: f 82 PHE cc_start: 0.7388 (m-80) cc_final: 0.7049 (m-80) REVERT: f 85 LYS cc_start: 0.8615 (mttt) cc_final: 0.8223 (ttmt) REVERT: f 142 GLN cc_start: 0.8754 (tp-100) cc_final: 0.8369 (tp-100) REVERT: f 176 LYS cc_start: 0.2563 (mptt) cc_final: 0.0389 (pttp) REVERT: g 17 ASP cc_start: 0.9049 (m-30) cc_final: 0.8614 (p0) REVERT: g 133 GLN cc_start: 0.8790 (tt0) cc_final: 0.8525 (tm-30) REVERT: i 35 MET cc_start: 0.3013 (OUTLIER) cc_final: 0.2777 (mmp) REVERT: j 13 ARG cc_start: 0.8569 (mtt90) cc_final: 0.7716 (mtt-85) REVERT: j 36 LEU cc_start: 0.9675 (OUTLIER) cc_final: 0.9439 (mm) REVERT: j 49 ASP cc_start: 0.8495 (p0) cc_final: 0.7258 (p0) REVERT: j 53 TYR cc_start: 0.9077 (m-80) cc_final: 0.8681 (m-80) REVERT: j 67 ASN cc_start: 0.8248 (t0) cc_final: 0.7980 (t0) REVERT: j 90 GLU cc_start: 0.9031 (mp0) cc_final: 0.8822 (mp0) REVERT: j 91 GLU cc_start: 0.8935 (mt-10) cc_final: 0.8475 (mt-10) REVERT: j 92 MET cc_start: 0.9621 (tpp) cc_final: 0.9106 (mmm) REVERT: j 136 GLN cc_start: 0.8825 (mp10) cc_final: 0.8530 (mp10) REVERT: j 140 LEU cc_start: 0.9403 (mt) cc_final: 0.9199 (mt) REVERT: k 32 TYR cc_start: 0.8831 (m-80) cc_final: 0.8573 (m-10) REVERT: k 53 LYS cc_start: 0.9068 (mtmm) cc_final: 0.8590 (mtmm) REVERT: k 56 ASP cc_start: 0.8992 (m-30) cc_final: 0.8621 (m-30) REVERT: k 66 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8744 (ttpt) REVERT: k 112 PHE cc_start: 0.8926 (m-10) cc_final: 0.8689 (m-10) REVERT: l 17 LYS cc_start: 0.9208 (mtmt) cc_final: 0.8958 (mtpt) REVERT: l 50 PHE cc_start: 0.8927 (t80) cc_final: 0.8505 (t80) REVERT: l 55 MET cc_start: 0.9138 (tpp) cc_final: 0.8767 (tpp) REVERT: l 69 ARG cc_start: 0.7996 (mtm180) cc_final: 0.7630 (ptt180) REVERT: l 84 LYS cc_start: 0.9302 (mttp) cc_final: 0.9089 (ttpt) REVERT: l 96 LYS cc_start: 0.9309 (mtmt) cc_final: 0.8763 (mttm) REVERT: l 115 GLU cc_start: 0.8155 (tm-30) cc_final: 0.7589 (tm-30) REVERT: m 6 ARG cc_start: 0.8728 (ttt-90) cc_final: 0.8190 (tpt90) REVERT: m 7 THR cc_start: 0.9034 (p) cc_final: 0.8687 (t) REVERT: m 31 PHE cc_start: 0.8753 (m-80) cc_final: 0.8137 (m-10) REVERT: m 47 GLU cc_start: 0.8907 (tp30) cc_final: 0.8611 (tp30) REVERT: m 82 MET cc_start: 0.8699 (mmp) cc_final: 0.8298 (mmp) REVERT: m 104 GLU cc_start: 0.7958 (tt0) cc_final: 0.7673 (tt0) REVERT: n 31 HIS cc_start: 0.9205 (OUTLIER) cc_final: 0.8996 (m170) REVERT: n 53 THR cc_start: 0.9332 (m) cc_final: 0.9067 (p) REVERT: n 78 LYS cc_start: 0.9249 (tppp) cc_final: 0.8898 (tptp) REVERT: o 55 GLU cc_start: 0.9235 (tm-30) cc_final: 0.9033 (tm-30) REVERT: o 67 ASN cc_start: 0.8466 (OUTLIER) cc_final: 0.8155 (p0) REVERT: o 68 LYS cc_start: 0.9080 (mttt) cc_final: 0.8810 (mmmm) REVERT: o 76 LYS cc_start: 0.9501 (ttmt) cc_final: 0.9124 (tmmt) REVERT: o 80 GLU cc_start: 0.9394 (mt-10) cc_final: 0.8891 (mt-10) REVERT: o 84 GLU cc_start: 0.9201 (mm-30) cc_final: 0.8868 (mm-30) REVERT: o 85 LYS cc_start: 0.9355 (mmtp) cc_final: 0.9139 (ptpp) REVERT: p 9 GLN cc_start: 0.9530 (OUTLIER) cc_final: 0.9307 (pp30) REVERT: p 23 ASP cc_start: 0.9109 (m-30) cc_final: 0.8840 (m-30) REVERT: q 10 ARG cc_start: 0.8837 (ttm110) cc_final: 0.8309 (tpp80) REVERT: q 16 ILE cc_start: 0.9632 (OUTLIER) cc_final: 0.9362 (tp) REVERT: q 19 GLN cc_start: 0.9178 (mt0) cc_final: 0.8772 (mp10) REVERT: q 36 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.8513 (mt0) REVERT: q 43 GLN cc_start: 0.9250 (tt0) cc_final: 0.8872 (mt0) REVERT: q 60 TRP cc_start: 0.9556 (m-10) cc_final: 0.8748 (m-90) REVERT: q 88 GLU cc_start: 0.7939 (mp0) cc_final: 0.7620 (mp0) REVERT: r 6 GLN cc_start: 0.9223 (tt0) cc_final: 0.8869 (tm-30) REVERT: r 19 THR cc_start: 0.9164 (OUTLIER) cc_final: 0.8953 (t) REVERT: r 22 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8578 (pp) REVERT: r 24 LYS cc_start: 0.9382 (tttt) cc_final: 0.9177 (ttmt) REVERT: r 49 ILE cc_start: 0.7559 (pt) cc_final: 0.7128 (pt) REVERT: r 73 LYS cc_start: 0.9020 (tppt) cc_final: 0.8810 (tppt) REVERT: r 85 LYS cc_start: 0.8729 (ttmt) cc_final: 0.8480 (mtpp) REVERT: s 11 ARG cc_start: 0.8689 (tpp80) cc_final: 0.8455 (tpt170) REVERT: s 48 LYS cc_start: 0.9544 (tttm) cc_final: 0.9159 (ttmm) REVERT: s 52 GLU cc_start: 0.8337 (tp30) cc_final: 0.8133 (tp30) REVERT: s 86 MET cc_start: 0.8711 (tpp) cc_final: 0.8508 (tpp) REVERT: s 97 LEU cc_start: 0.9297 (tt) cc_final: 0.9093 (tt) REVERT: t 54 GLU cc_start: 0.8940 (mp0) cc_final: 0.8463 (mp0) REVERT: t 69 ARG cc_start: 0.8926 (ttm110) cc_final: 0.8319 (ttm-80) REVERT: t 80 TRP cc_start: 0.9063 (p-90) cc_final: 0.7856 (p-90) REVERT: u 8 ASP cc_start: 0.8861 (t70) cc_final: 0.8638 (m-30) REVERT: u 17 ASP cc_start: 0.8263 (OUTLIER) cc_final: 0.6705 (t0) REVERT: u 20 LYS cc_start: 0.9435 (mtpt) cc_final: 0.8981 (ttpp) REVERT: u 65 GLN cc_start: 0.8740 (mm110) cc_final: 0.8374 (mm-40) REVERT: u 68 ASN cc_start: 0.8667 (m110) cc_final: 0.8105 (m110) REVERT: v 1 MET cc_start: 0.7529 (ttp) cc_final: 0.7308 (ttp) REVERT: v 9 ARG cc_start: 0.8721 (mmm-85) cc_final: 0.8282 (mmm-85) REVERT: v 45 ASP cc_start: 0.9210 (t0) cc_final: 0.8675 (t0) REVERT: v 46 LYS cc_start: 0.9148 (mptt) cc_final: 0.8891 (mmtm) REVERT: w 10 ARG cc_start: 0.7755 (mtm-85) cc_final: 0.6908 (mtt180) REVERT: w 22 PHE cc_start: 0.9114 (m-80) cc_final: 0.8669 (m-80) REVERT: w 25 GLU cc_start: 0.8513 (tp30) cc_final: 0.8282 (mm-30) REVERT: w 37 ARG cc_start: 0.8432 (tpp80) cc_final: 0.8204 (tpp80) REVERT: w 39 THR cc_start: 0.8459 (m) cc_final: 0.8125 (p) REVERT: w 62 LYS cc_start: 0.7768 (mmtt) cc_final: 0.7485 (mmtt) REVERT: w 64 LYS cc_start: 0.9396 (mmmm) cc_final: 0.9162 (tppt) REVERT: w 73 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.7910 (mtp-110) REVERT: w 79 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8454 (mp0) REVERT: x 2 ARG cc_start: 0.8960 (mtt-85) cc_final: 0.8748 (mtp85) REVERT: x 5 GLN cc_start: 0.9345 (mm-40) cc_final: 0.9047 (mm110) REVERT: x 31 ASN cc_start: 0.9280 (t0) cc_final: 0.8989 (t0) REVERT: x 60 LYS cc_start: 0.9106 (tttt) cc_final: 0.8839 (tttt) REVERT: x 71 ARG cc_start: 0.9091 (ttp-110) cc_final: 0.8848 (ttm110) REVERT: x 77 TYR cc_start: 0.8763 (p90) cc_final: 0.8497 (p90) REVERT: y 5 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7754 (mm-30) REVERT: y 13 GLU cc_start: 0.8814 (pp20) cc_final: 0.8602 (pp20) REVERT: y 29 ARG cc_start: 0.9286 (ttp-170) cc_final: 0.8830 (ttm110) REVERT: y 31 GLN cc_start: 0.9457 (mm-40) cc_final: 0.9102 (mm-40) REVERT: y 36 GLN cc_start: 0.9111 (mt0) cc_final: 0.8627 (mt0) REVERT: y 39 GLN cc_start: 0.9399 (mp10) cc_final: 0.9142 (mm-40) REVERT: y 44 LYS cc_start: 0.9680 (tttp) cc_final: 0.9386 (tppt) REVERT: y 59 GLU cc_start: 0.9274 (mm-30) cc_final: 0.8653 (tm-30) REVERT: z 30 ARG cc_start: 0.8818 (mpp80) cc_final: 0.8397 (mtm-85) REVERT: B 12 ARG cc_start: 0.9481 (ttp80) cc_final: 0.9202 (ttp-170) REVERT: B 19 ASP cc_start: 0.7558 (m-30) cc_final: 0.7271 (m-30) REVERT: C 6 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8117 (tm-30) REVERT: C 19 PHE cc_start: 0.8737 (p90) cc_final: 0.8371 (p90) REVERT: C 20 TYR cc_start: 0.8115 (m-80) cc_final: 0.7847 (m-10) REVERT: C 48 TYR cc_start: 0.9027 (m-80) cc_final: 0.8505 (m-80) REVERT: D 12 ARG cc_start: 0.9391 (tpt-90) cc_final: 0.8847 (tpp80) REVERT: D 28 ARG cc_start: 0.9210 (mtp85) cc_final: 0.8785 (mtp85) REVERT: D 44 VAL cc_start: 0.9406 (m) cc_final: 0.8969 (p) REVERT: E 27 ASN cc_start: 0.9456 (OUTLIER) cc_final: 0.9164 (t0) REVERT: E 39 ARG cc_start: 0.8972 (ptt180) cc_final: 0.8561 (ptt-90) REVERT: E 41 ARG cc_start: 0.9164 (ttm170) cc_final: 0.8524 (ttp80) REVERT: F 1 MET cc_start: 0.8354 (ptp) cc_final: 0.7716 (ptp) REVERT: F 4 ARG cc_start: 0.8796 (ptp-170) cc_final: 0.8534 (ptp-170) REVERT: F 32 LYS cc_start: 0.9021 (ptpt) cc_final: 0.8341 (tptp) REVERT: F 34 LYS cc_start: 0.9069 (ttpt) cc_final: 0.8638 (ttpt) REVERT: F 35 GLN cc_start: 0.8720 (pt0) cc_final: 0.8385 (pt0) REVERT: F 36 ARG cc_start: 0.8526 (ttt-90) cc_final: 0.8238 (ttt-90) REVERT: G 8 MET cc_start: 0.8232 (mmm) cc_final: 0.7953 (mmm) REVERT: G 18 GLN cc_start: 0.9047 (tt0) cc_final: 0.8594 (mp10) REVERT: G 22 TRP cc_start: 0.7236 (p-90) cc_final: 0.6578 (p-90) REVERT: G 38 HIS cc_start: 0.8457 (m90) cc_final: 0.7671 (m-70) REVERT: G 48 MET cc_start: 0.8626 (mtp) cc_final: 0.8347 (ttp) REVERT: G 68 PHE cc_start: 0.7676 (m-80) cc_final: 0.7340 (m-80) REVERT: G 77 GLU cc_start: 0.9442 (mm-30) cc_final: 0.9102 (pm20) REVERT: G 90 PHE cc_start: 0.7814 (p90) cc_final: 0.7333 (p90) REVERT: G 103 TRP cc_start: 0.9124 (t-100) cc_final: 0.8619 (t-100) REVERT: G 104 LYS cc_start: 0.9187 (pttt) cc_final: 0.8931 (tmtt) REVERT: G 167 HIS cc_start: 0.8538 (t-90) cc_final: 0.8235 (t-90) REVERT: H 9 ILE cc_start: 0.8614 (tt) cc_final: 0.8367 (tt) REVERT: H 17 TRP cc_start: 0.7726 (m-90) cc_final: 0.6224 (m-90) REVERT: H 111 ASP cc_start: 0.9099 (t0) cc_final: 0.8776 (t0) REVERT: H 122 GLN cc_start: 0.9068 (mt0) cc_final: 0.8661 (mt0) REVERT: H 166 TRP cc_start: 0.8817 (p-90) cc_final: 0.8322 (p-90) REVERT: I 53 GLN cc_start: 0.8988 (mt0) cc_final: 0.8493 (mm-40) REVERT: I 68 GLU cc_start: 0.9282 (tp30) cc_final: 0.8855 (tp30) REVERT: I 70 GLN cc_start: 0.9137 (tt0) cc_final: 0.8839 (tt0) REVERT: I 74 TYR cc_start: 0.9619 (m-80) cc_final: 0.9352 (m-80) REVERT: I 104 MET cc_start: 0.7996 (mmt) cc_final: 0.7426 (mmt) REVERT: I 195 ASN cc_start: 0.8337 (t0) cc_final: 0.7798 (t0) REVERT: I 198 LEU cc_start: 0.9383 (mt) cc_final: 0.9099 (mt) REVERT: J 25 LYS cc_start: 0.9561 (tmmt) cc_final: 0.9355 (ttpp) REVERT: J 30 PHE cc_start: 0.8517 (m-80) cc_final: 0.8206 (m-10) REVERT: J 63 MET cc_start: 0.9353 (mmm) cc_final: 0.9127 (mmm) REVERT: J 65 LYS cc_start: 0.9589 (tppt) cc_final: 0.9211 (tttt) REVERT: J 69 ASN cc_start: 0.9303 (m-40) cc_final: 0.8668 (p0) REVERT: J 85 LYS cc_start: 0.9201 (ptmm) cc_final: 0.8622 (ptmm) REVERT: J 94 PHE cc_start: 0.8774 (OUTLIER) cc_final: 0.8498 (m-80) REVERT: J 95 MET cc_start: 0.8691 (OUTLIER) cc_final: 0.8414 (mtm) REVERT: J 161 GLU cc_start: 0.9411 (mm-30) cc_final: 0.9140 (tp30) REVERT: K 5 GLU cc_start: 0.8351 (mt-10) cc_final: 0.6872 (mp0) REVERT: K 11 HIS cc_start: 0.9316 (t70) cc_final: 0.8894 (t-90) REVERT: K 23 GLU cc_start: 0.9343 (mp0) cc_final: 0.8990 (mp0) REVERT: K 42 TRP cc_start: 0.6464 (OUTLIER) cc_final: 0.6257 (m100) REVERT: K 45 ARG cc_start: 0.8871 (ttm110) cc_final: 0.8547 (mtm110) REVERT: K 56 LYS cc_start: 0.9433 (mtmt) cc_final: 0.9047 (tppp) REVERT: K 68 GLN cc_start: 0.9057 (pm20) cc_final: 0.8846 (mp10) REVERT: L 34 LYS cc_start: 0.8774 (mttt) cc_final: 0.8320 (mmmt) REVERT: L 43 TYR cc_start: 0.7174 (m-10) cc_final: 0.6804 (m-80) REVERT: L 65 LEU cc_start: 0.9383 (mt) cc_final: 0.9091 (mt) REVERT: L 87 PRO cc_start: 0.3054 (Cg_endo) cc_final: 0.2459 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9355 (m-10) cc_final: 0.9021 (m-10) REVERT: M 14 ARG cc_start: 0.9296 (mtp85) cc_final: 0.9019 (mtp85) REVERT: M 44 PHE cc_start: 0.8947 (m-80) cc_final: 0.8526 (m-80) REVERT: M 46 GLU cc_start: 0.7848 (pm20) cc_final: 0.7513 (pm20) REVERT: M 66 GLN cc_start: 0.9506 (mt0) cc_final: 0.9261 (mt0) REVERT: M 76 ARG cc_start: 0.9074 (tpt90) cc_final: 0.7863 (tpp-160) REVERT: M 78 SER cc_start: 0.7651 (m) cc_final: 0.7384 (t) REVERT: M 116 ARG cc_start: 0.9041 (OUTLIER) cc_final: 0.8813 (ptt-90) REVERT: N 5 TYR cc_start: 0.8263 (m-80) cc_final: 0.7790 (m-80) REVERT: N 33 SER cc_start: 0.8776 (t) cc_final: 0.8517 (p) REVERT: N 113 LYS cc_start: 0.8015 (tttp) cc_final: 0.6785 (tttm) REVERT: N 119 LYS cc_start: 0.8311 (mtmm) cc_final: 0.7993 (mtmt) REVERT: N 122 ARG cc_start: 0.8380 (tmt-80) cc_final: 0.7619 (tpt-90) REVERT: N 129 ARG cc_start: 0.8061 (tpt170) cc_final: 0.7205 (tpt170) REVERT: P 79 LYS cc_start: 0.9154 (pptt) cc_final: 0.8547 (mmmt) REVERT: P 80 ASN cc_start: 0.7710 (p0) cc_final: 0.5949 (t0) REVERT: P 82 GLU cc_start: 0.8901 (mp0) cc_final: 0.8057 (mm-30) REVERT: P 86 LYS cc_start: 0.8250 (tttt) cc_final: 0.7957 (ttmt) REVERT: P 104 PHE cc_start: 0.8833 (m-80) cc_final: 0.8075 (m-80) REVERT: Q 43 LYS cc_start: 0.9082 (ttmt) cc_final: 0.8844 (mttp) REVERT: Q 61 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7593 (mm-30) REVERT: Q 103 CYS cc_start: 0.8092 (t) cc_final: 0.7651 (t) REVERT: Q 111 GLN cc_start: 0.8164 (mt0) cc_final: 0.7875 (mt0) REVERT: Q 116 TYR cc_start: 0.8979 (m-80) cc_final: 0.8779 (m-10) REVERT: R 15 VAL cc_start: 0.8184 (OUTLIER) cc_final: 0.7719 (t) REVERT: R 19 THR cc_start: 0.8489 (p) cc_final: 0.8096 (p) REVERT: R 26 LYS cc_start: 0.9018 (tppt) cc_final: 0.8733 (tppt) REVERT: S 75 LYS cc_start: 0.8571 (tppt) cc_final: 0.8045 (tppt) REVERT: S 88 MET cc_start: 0.9361 (mmm) cc_final: 0.8620 (mmm) REVERT: S 95 LEU cc_start: 0.8237 (mp) cc_final: 0.7518 (mp) REVERT: T 25 GLU cc_start: 0.8938 (mp0) cc_final: 0.8663 (mp0) REVERT: T 27 GLN cc_start: 0.9331 (mt0) cc_final: 0.8864 (mp10) REVERT: T 39 GLN cc_start: 0.8896 (tp40) cc_final: 0.8639 (tp-100) REVERT: T 42 PHE cc_start: 0.8752 (m-80) cc_final: 0.8293 (m-10) REVERT: T 64 LYS cc_start: 0.9468 (mttm) cc_final: 0.9017 (tppt) REVERT: U 1 MET cc_start: 0.5822 (tpt) cc_final: 0.5352 (tpt) REVERT: U 9 HIS cc_start: 0.8252 (m90) cc_final: 0.7662 (m90) REVERT: U 17 TYR cc_start: 0.9245 (m-80) cc_final: 0.8585 (m-80) REVERT: U 32 PHE cc_start: 0.8523 (p90) cc_final: 0.7225 (p90) REVERT: U 34 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.8060 (pp20) REVERT: U 53 ASP cc_start: 0.7652 (t70) cc_final: 0.7322 (t0) REVERT: U 60 TRP cc_start: 0.8992 (m100) cc_final: 0.8772 (m100) REVERT: U 63 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8450 (mm-40) REVERT: V 30 HIS cc_start: 0.8846 (t70) cc_final: 0.8161 (t-90) REVERT: V 32 ILE cc_start: 0.9427 (mp) cc_final: 0.8959 (mp) REVERT: V 68 LYS cc_start: 0.9070 (ttpt) cc_final: 0.8375 (tppt) REVERT: W 52 ARG cc_start: 0.9013 (ptp-170) cc_final: 0.8801 (ptp-170) REVERT: Y 9 ARG cc_start: 0.9063 (mtp180) cc_final: 0.8791 (mtp85) REVERT: Y 23 ARG cc_start: 0.9269 (mmm160) cc_final: 0.8861 (mmm160) REVERT: Y 47 GLN cc_start: 0.9226 (tp-100) cc_final: 0.9022 (tp-100) REVERT: Y 54 GLN cc_start: 0.8211 (tt0) cc_final: 0.7678 (tm-30) REVERT: Y 58 ASP cc_start: 0.8977 (t0) cc_final: 0.8660 (m-30) REVERT: Y 60 GLN cc_start: 0.9117 (mm-40) cc_final: 0.8686 (mp10) REVERT: Y 77 ASN cc_start: 0.9122 (m-40) cc_final: 0.8607 (p0) REVERT: Z 12 ASP cc_start: 0.6580 (m-30) cc_final: 0.6185 (m-30) REVERT: Z 43 GLU cc_start: 0.9337 (mt-10) cc_final: 0.9078 (mt-10) REVERT: 8 39 LEU cc_start: 0.7236 (tp) cc_final: 0.6863 (tt) REVERT: 8 52 TYR cc_start: 0.6986 (OUTLIER) cc_final: 0.5816 (m-10) REVERT: 8 115 LYS cc_start: 0.9176 (ptpp) cc_final: 0.8881 (ptpp) REVERT: 8 116 GLU cc_start: 0.9166 (mt-10) cc_final: 0.8845 (mt-10) REVERT: 8 124 GLN cc_start: 0.9637 (mm110) cc_final: 0.9397 (mm-40) outliers start: 360 outliers final: 237 residues processed: 2026 average time/residue: 1.3917 time to fit residues: 4913.0489 Evaluate side-chains 2058 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1796 time to evaluate : 5.542 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 13 ARG Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain d residue 200 LEU Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 133 LYS Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 22 LYS Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 117 SER Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 105 MET Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER 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 73 ASN Chi-restraints excluded: chain n residue 119 SER Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 91 VAL Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 36 GLN Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 70 GLN Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 37 THR 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 65 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 7 THR Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 153 SER Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 42 TRP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 89 VAL Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 125 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 948 optimal weight: 50.0000 chunk 721 optimal weight: 10.0000 chunk 498 optimal weight: 5.9990 chunk 106 optimal weight: 20.0000 chunk 458 optimal weight: 50.0000 chunk 644 optimal weight: 20.0000 chunk 963 optimal weight: 30.0000 chunk 1019 optimal weight: 10.0000 chunk 503 optimal weight: 3.9990 chunk 912 optimal weight: 10.0000 chunk 274 optimal weight: 0.0040 overall best weight: 6.0004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 57 HIS ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 36 ASN ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN n 23 ASN ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** p 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 76 HIS q 36 GLN q 70 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN t 48 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN B 3 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 115 GLN I 130 ASN I 135 GLN ** I 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 65 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN W 18 GLN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.3339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.109 160483 Z= 0.284 Angle : 0.651 15.729 239736 Z= 0.335 Chirality : 0.037 0.455 30614 Planarity : 0.005 0.063 13088 Dihedral : 23.226 178.042 79455 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 21.34 Ramachandran Plot: Outliers : 0.28 % Allowed : 9.05 % Favored : 90.67 % Rotamer: Outliers : 7.11 % Allowed : 23.98 % Favored : 68.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.50 % 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: -2.75 (0.10), residues: 6036 helix: -0.88 (0.11), residues: 1847 sheet: -1.72 (0.16), residues: 960 loop : -2.49 (0.10), residues: 3229 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP S 41 HIS 0.038 0.001 HIS Q 95 PHE 0.028 0.002 PHE K 8 TYR 0.039 0.002 TYR K 4 ARG 0.009 0.001 ARG L 142 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2227 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1871 time to evaluate : 6.817 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: b 58 LYS cc_start: 0.8875 (ttpt) cc_final: 0.8623 (ttpt) REVERT: b 78 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8474 (tm-30) REVERT: b 83 ASP cc_start: 0.9410 (t0) cc_final: 0.9056 (t0) REVERT: b 97 ASP cc_start: 0.7519 (p0) cc_final: 0.6989 (p0) REVERT: b 145 MET cc_start: 0.9014 (mmt) cc_final: 0.8598 (mmt) REVERT: b 176 ARG cc_start: 0.9351 (tpt90) cc_final: 0.8911 (mmm-85) REVERT: b 184 GLU cc_start: 0.8490 (pm20) cc_final: 0.8276 (pm20) REVERT: b 193 GLU cc_start: 0.8728 (mp0) cc_final: 0.8506 (mp0) REVERT: b 224 MET cc_start: 0.8992 (mmt) cc_final: 0.8656 (mmt) REVERT: b 241 LYS cc_start: 0.8583 (tptt) cc_final: 0.8234 (tppt) REVERT: b 250 GLN cc_start: 0.9067 (tm-30) cc_final: 0.8313 (tm-30) REVERT: b 255 LYS cc_start: 0.9304 (mmtp) cc_final: 0.8825 (mttt) REVERT: b 268 ARG cc_start: 0.8810 (tpt170) cc_final: 0.8497 (mmm-85) REVERT: c 4 LEU cc_start: 0.8660 (mm) cc_final: 0.8194 (mm) REVERT: c 28 GLU cc_start: 0.7888 (pp20) cc_final: 0.7655 (pp20) REVERT: c 29 VAL cc_start: 0.9607 (t) cc_final: 0.9238 (t) REVERT: c 74 GLU cc_start: 0.8170 (tt0) cc_final: 0.7838 (tt0) REVERT: c 100 LEU cc_start: 0.9609 (mt) cc_final: 0.9371 (mm) REVERT: c 103 ASP cc_start: 0.8956 (m-30) cc_final: 0.8729 (p0) REVERT: c 149 ASN cc_start: 0.8710 (t0) cc_final: 0.7963 (t0) REVERT: c 165 MET cc_start: 0.8702 (ttt) cc_final: 0.8471 (ttm) REVERT: c 168 GLU cc_start: 0.8913 (tp30) cc_final: 0.8645 (tp30) REVERT: c 169 ARG cc_start: 0.8879 (OUTLIER) cc_final: 0.8603 (ptm160) REVERT: c 185 ASN cc_start: 0.9254 (m-40) cc_final: 0.8797 (t0) REVERT: d 24 ASN cc_start: 0.8882 (t0) cc_final: 0.8415 (t0) REVERT: d 62 GLN cc_start: 0.8834 (tp-100) cc_final: 0.8388 (tp40) REVERT: d 88 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8487 (mmp80) REVERT: d 94 GLN cc_start: 0.9220 (pm20) cc_final: 0.8984 (pm20) REVERT: d 97 ASN cc_start: 0.9169 (m-40) cc_final: 0.8680 (m110) REVERT: d 115 GLN cc_start: 0.8548 (mm-40) cc_final: 0.7886 (tm-30) REVERT: d 136 GLN cc_start: 0.9415 (tp-100) cc_final: 0.9101 (tp-100) REVERT: d 191 ASP cc_start: 0.9511 (OUTLIER) cc_final: 0.9150 (t0) REVERT: e 19 PHE cc_start: 0.9196 (m-80) cc_final: 0.8814 (m-80) REVERT: e 20 ASN cc_start: 0.9110 (t0) cc_final: 0.8736 (t0) REVERT: e 32 LYS cc_start: 0.9552 (pttt) cc_final: 0.9096 (ptmm) REVERT: e 47 LYS cc_start: 0.9747 (mttt) cc_final: 0.9409 (tptt) REVERT: e 89 THR cc_start: 0.7443 (p) cc_final: 0.7154 (p) REVERT: e 121 PHE cc_start: 0.7263 (OUTLIER) cc_final: 0.6105 (m-80) REVERT: e 131 VAL cc_start: 0.5939 (OUTLIER) cc_final: 0.5671 (p) REVERT: f 82 PHE cc_start: 0.7216 (m-80) cc_final: 0.6951 (m-80) REVERT: f 85 LYS cc_start: 0.8560 (mttt) cc_final: 0.8106 (ttmt) REVERT: f 142 GLN cc_start: 0.8729 (tp-100) cc_final: 0.8308 (tp-100) REVERT: f 176 LYS cc_start: 0.2858 (mptt) cc_final: 0.0632 (pttp) REVERT: g 17 ASP cc_start: 0.8967 (m-30) cc_final: 0.8258 (p0) REVERT: g 133 GLN cc_start: 0.8777 (tt0) cc_final: 0.8506 (tm-30) REVERT: i 35 MET cc_start: 0.2931 (OUTLIER) cc_final: 0.2721 (mmp) REVERT: i 116 MET cc_start: 0.3760 (ttt) cc_final: 0.3256 (ttt) REVERT: i 135 MET cc_start: 0.3279 (mpp) cc_final: 0.3024 (mpp) REVERT: j 13 ARG cc_start: 0.8524 (mtt90) cc_final: 0.7651 (mtt-85) REVERT: j 16 TYR cc_start: 0.8831 (m-80) cc_final: 0.8582 (m-80) REVERT: j 36 LEU cc_start: 0.9663 (OUTLIER) cc_final: 0.9359 (mm) REVERT: j 49 ASP cc_start: 0.8480 (p0) cc_final: 0.7218 (p0) REVERT: j 53 TYR cc_start: 0.9114 (m-80) cc_final: 0.8609 (m-80) REVERT: j 55 ILE cc_start: 0.9389 (mt) cc_final: 0.9179 (tt) REVERT: j 67 ASN cc_start: 0.8225 (t0) cc_final: 0.7965 (t0) REVERT: j 92 MET cc_start: 0.9652 (tpp) cc_final: 0.9229 (mmm) REVERT: j 108 MET cc_start: 0.9212 (mtt) cc_final: 0.8940 (mtm) REVERT: j 136 GLN cc_start: 0.8865 (mp10) cc_final: 0.8540 (mp10) REVERT: k 53 LYS cc_start: 0.9056 (mtmm) cc_final: 0.8550 (mtmm) REVERT: k 56 ASP cc_start: 0.9012 (m-30) cc_final: 0.8650 (m-30) REVERT: k 66 LYS cc_start: 0.9078 (OUTLIER) cc_final: 0.8787 (ttpt) REVERT: k 110 GLU cc_start: 0.8573 (tm-30) cc_final: 0.8035 (tm-30) REVERT: l 17 LYS cc_start: 0.9202 (mtmt) cc_final: 0.8949 (mtpt) REVERT: l 50 PHE cc_start: 0.8868 (t80) cc_final: 0.8652 (t80) REVERT: l 55 MET cc_start: 0.9085 (tpp) cc_final: 0.8730 (tpp) REVERT: l 115 GLU cc_start: 0.8192 (tm-30) cc_final: 0.7948 (tm-30) REVERT: l 143 GLU cc_start: 0.8524 (mp0) cc_final: 0.8181 (mp0) REVERT: m 6 ARG cc_start: 0.8784 (ttt-90) cc_final: 0.8195 (tpt90) REVERT: m 7 THR cc_start: 0.8940 (p) cc_final: 0.8686 (t) REVERT: m 31 PHE cc_start: 0.8769 (m-80) cc_final: 0.8200 (m-10) REVERT: m 47 GLU cc_start: 0.8929 (tp30) cc_final: 0.8535 (tp30) REVERT: m 68 PHE cc_start: 0.8549 (t80) cc_final: 0.8294 (t80) REVERT: m 82 MET cc_start: 0.8676 (mmp) cc_final: 0.8267 (mmp) REVERT: n 53 THR cc_start: 0.9228 (m) cc_final: 0.8961 (p) REVERT: n 78 LYS cc_start: 0.9229 (tppp) cc_final: 0.8861 (tptp) REVERT: o 67 ASN cc_start: 0.8375 (OUTLIER) cc_final: 0.8121 (p0) REVERT: o 68 LYS cc_start: 0.9076 (mttt) cc_final: 0.8795 (mmmm) REVERT: o 76 LYS cc_start: 0.9490 (ttmt) cc_final: 0.9086 (tmmt) REVERT: o 80 GLU cc_start: 0.9448 (mt-10) cc_final: 0.8990 (mt-10) REVERT: o 84 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8898 (mm-30) REVERT: p 23 ASP cc_start: 0.9120 (m-30) cc_final: 0.8840 (m-30) REVERT: q 19 GLN cc_start: 0.9129 (mt0) cc_final: 0.8731 (mp10) REVERT: q 43 GLN cc_start: 0.9199 (tt0) cc_final: 0.8982 (mt0) REVERT: q 60 TRP cc_start: 0.9543 (m-10) cc_final: 0.8751 (m-90) REVERT: q 88 GLU cc_start: 0.7891 (mp0) cc_final: 0.7668 (mp0) REVERT: r 6 GLN cc_start: 0.9178 (tt0) cc_final: 0.8830 (tm-30) REVERT: r 24 LYS cc_start: 0.9374 (tttt) cc_final: 0.9119 (ttmt) REVERT: r 49 ILE cc_start: 0.7532 (pt) cc_final: 0.7076 (pt) REVERT: r 73 LYS cc_start: 0.8945 (tppt) cc_final: 0.8691 (tppt) REVERT: r 79 ARG cc_start: 0.8717 (ptp90) cc_final: 0.8001 (ptp-170) REVERT: s 11 ARG cc_start: 0.8637 (tpp80) cc_final: 0.8331 (mmm160) REVERT: s 48 LYS cc_start: 0.9540 (tttm) cc_final: 0.9140 (ttmm) REVERT: s 97 LEU cc_start: 0.9307 (tt) cc_final: 0.9079 (tt) REVERT: t 48 GLN cc_start: 0.9070 (OUTLIER) cc_final: 0.8834 (mm-40) REVERT: t 69 ARG cc_start: 0.8941 (ttm110) cc_final: 0.8339 (ttm-80) REVERT: u 65 GLN cc_start: 0.8738 (mm110) cc_final: 0.8456 (mm-40) REVERT: u 68 ASN cc_start: 0.8601 (m110) cc_final: 0.8142 (m-40) REVERT: v 1 MET cc_start: 0.7567 (ttp) cc_final: 0.7100 (ptt) REVERT: v 45 ASP cc_start: 0.9218 (t0) cc_final: 0.8658 (t0) REVERT: v 46 LYS cc_start: 0.9167 (mptt) cc_final: 0.8887 (mmtm) REVERT: v 87 GLN cc_start: 0.9033 (mm-40) cc_final: 0.8827 (mm-40) REVERT: w 10 ARG cc_start: 0.7720 (mtm-85) cc_final: 0.6889 (mtt180) REVERT: w 22 PHE cc_start: 0.9124 (m-80) cc_final: 0.8638 (m-80) REVERT: w 25 GLU cc_start: 0.8554 (tp30) cc_final: 0.8297 (tp30) REVERT: w 40 LYS cc_start: 0.9384 (tppp) cc_final: 0.9164 (tppp) REVERT: w 60 ASP cc_start: 0.7670 (m-30) cc_final: 0.7412 (m-30) REVERT: w 64 LYS cc_start: 0.9438 (mmmm) cc_final: 0.9102 (ttmm) REVERT: w 79 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8341 (mp0) REVERT: x 5 GLN cc_start: 0.9251 (mm-40) cc_final: 0.8976 (mm110) REVERT: x 31 ASN cc_start: 0.9327 (t0) cc_final: 0.9023 (t0) REVERT: x 36 ARG cc_start: 0.8832 (ttp80) cc_final: 0.8041 (ttt-90) REVERT: x 45 PHE cc_start: 0.8370 (m-80) cc_final: 0.7414 (m-80) REVERT: x 49 ARG cc_start: 0.8355 (ttt90) cc_final: 0.8080 (ttt90) REVERT: x 55 MET cc_start: 0.9052 (mmm) cc_final: 0.8473 (mmt) REVERT: x 77 TYR cc_start: 0.8711 (p90) cc_final: 0.8417 (p90) REVERT: y 17 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9139 (pp20) REVERT: y 29 ARG cc_start: 0.9285 (ttp-170) cc_final: 0.8839 (ttm110) REVERT: y 39 GLN cc_start: 0.9407 (mp10) cc_final: 0.9114 (mm-40) REVERT: y 44 LYS cc_start: 0.9675 (tttp) cc_final: 0.9315 (tppt) REVERT: y 48 ARG cc_start: 0.8930 (mmt180) cc_final: 0.8271 (tpp-160) REVERT: y 59 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8709 (tm-30) REVERT: y 60 LYS cc_start: 0.9495 (mmmm) cc_final: 0.8927 (ttpt) REVERT: z 30 ARG cc_start: 0.8759 (mpp80) cc_final: 0.8324 (mtm-85) REVERT: B 12 ARG cc_start: 0.9411 (ttp80) cc_final: 0.9066 (ttp-170) REVERT: B 19 ASP cc_start: 0.7544 (m-30) cc_final: 0.7289 (m-30) REVERT: C 6 GLU cc_start: 0.8433 (tm-30) cc_final: 0.8062 (tm-30) REVERT: C 20 TYR cc_start: 0.8123 (m-80) cc_final: 0.7912 (m-10) REVERT: C 48 TYR cc_start: 0.9031 (m-80) cc_final: 0.8503 (m-80) REVERT: D 12 ARG cc_start: 0.9351 (tpt-90) cc_final: 0.8746 (tpp80) REVERT: D 44 VAL cc_start: 0.9416 (m) cc_final: 0.8928 (p) REVERT: E 27 ASN cc_start: 0.9461 (OUTLIER) cc_final: 0.9216 (t0) REVERT: E 41 ARG cc_start: 0.9187 (ttm170) cc_final: 0.8481 (ttp80) REVERT: F 1 MET cc_start: 0.8284 (ptp) cc_final: 0.7642 (ptt) REVERT: F 4 ARG cc_start: 0.8819 (ptp-170) cc_final: 0.8603 (ptp-170) REVERT: F 19 ARG cc_start: 0.9068 (mtt90) cc_final: 0.8716 (mtt90) REVERT: F 24 ARG cc_start: 0.8107 (mtt-85) cc_final: 0.7314 (mtt-85) REVERT: F 34 LYS cc_start: 0.9009 (ttpt) cc_final: 0.8578 (ttpt) REVERT: F 35 GLN cc_start: 0.8687 (pt0) cc_final: 0.8449 (pt0) REVERT: F 36 ARG cc_start: 0.8584 (ttt-90) cc_final: 0.8277 (ttt-90) REVERT: G 18 GLN cc_start: 0.9036 (tt0) cc_final: 0.8502 (mp10) REVERT: G 22 TRP cc_start: 0.7301 (p-90) cc_final: 0.6643 (p-90) REVERT: G 38 HIS cc_start: 0.8608 (m90) cc_final: 0.7883 (m-70) REVERT: G 48 MET cc_start: 0.8595 (mtp) cc_final: 0.8298 (ttp) REVERT: G 68 PHE cc_start: 0.7696 (m-80) cc_final: 0.7393 (m-80) REVERT: G 77 GLU cc_start: 0.9448 (mm-30) cc_final: 0.9104 (pm20) REVERT: G 90 PHE cc_start: 0.7817 (p90) cc_final: 0.7350 (p90) REVERT: G 103 TRP cc_start: 0.9114 (t-100) cc_final: 0.8456 (t-100) REVERT: G 140 LEU cc_start: 0.7946 (OUTLIER) cc_final: 0.7503 (mt) REVERT: G 167 HIS cc_start: 0.8526 (t-90) cc_final: 0.8210 (t-90) REVERT: G 180 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8530 (tt) REVERT: H 17 TRP cc_start: 0.7698 (m-90) cc_final: 0.6531 (m-90) REVERT: H 39 ARG cc_start: 0.9010 (mmt-90) cc_final: 0.8746 (mmm-85) REVERT: H 111 ASP cc_start: 0.9048 (t0) cc_final: 0.8743 (t0) REVERT: H 166 TRP cc_start: 0.8898 (p-90) cc_final: 0.8435 (p-90) REVERT: I 53 GLN cc_start: 0.8967 (mt0) cc_final: 0.8482 (mm-40) REVERT: I 58 GLN cc_start: 0.8364 (mm110) cc_final: 0.7635 (mm-40) REVERT: I 68 GLU cc_start: 0.9279 (tp30) cc_final: 0.8923 (tp30) REVERT: I 70 GLN cc_start: 0.9132 (tt0) cc_final: 0.8878 (tt0) REVERT: I 74 TYR cc_start: 0.9633 (m-80) cc_final: 0.9420 (m-80) REVERT: I 104 MET cc_start: 0.8070 (mmt) cc_final: 0.7432 (mmt) REVERT: I 106 PHE cc_start: 0.8388 (m-10) cc_final: 0.8168 (m-10) REVERT: I 195 ASN cc_start: 0.8332 (t0) cc_final: 0.7789 (t0) REVERT: I 198 LEU cc_start: 0.9406 (mt) cc_final: 0.9090 (mt) REVERT: J 25 LYS cc_start: 0.9564 (tmmt) cc_final: 0.9361 (ttpp) REVERT: J 30 PHE cc_start: 0.8565 (m-80) cc_final: 0.8312 (m-10) REVERT: J 44 ARG cc_start: 0.9246 (mtp180) cc_final: 0.8948 (mtp85) REVERT: J 63 MET cc_start: 0.9407 (mmm) cc_final: 0.9194 (mmm) REVERT: J 69 ASN cc_start: 0.9286 (m-40) cc_final: 0.8886 (p0) REVERT: J 70 MET cc_start: 0.8844 (ttm) cc_final: 0.8390 (tmm) REVERT: J 85 LYS cc_start: 0.9180 (ptmm) cc_final: 0.8449 (tmmt) REVERT: J 94 PHE cc_start: 0.8868 (OUTLIER) cc_final: 0.8433 (m-80) REVERT: J 137 ARG cc_start: 0.8675 (mtp85) cc_final: 0.8158 (mtt180) REVERT: J 161 GLU cc_start: 0.9429 (mm-30) cc_final: 0.9172 (tp30) REVERT: K 4 TYR cc_start: 0.8464 (m-80) cc_final: 0.7795 (m-80) REVERT: K 5 GLU cc_start: 0.8316 (mt-10) cc_final: 0.6794 (mp0) REVERT: K 11 HIS cc_start: 0.9274 (t70) cc_final: 0.8911 (t-90) REVERT: K 23 GLU cc_start: 0.9369 (mp0) cc_final: 0.8969 (mp0) REVERT: K 42 TRP cc_start: 0.6443 (OUTLIER) cc_final: 0.6230 (m100) REVERT: K 56 LYS cc_start: 0.9361 (mtmt) cc_final: 0.8883 (tppp) REVERT: L 34 LYS cc_start: 0.8784 (mttt) cc_final: 0.8374 (mmmt) REVERT: L 43 TYR cc_start: 0.7029 (m-10) cc_final: 0.6620 (m-80) REVERT: L 58 LEU cc_start: 0.7154 (OUTLIER) cc_final: 0.6872 (mm) REVERT: L 65 LEU cc_start: 0.9389 (mt) cc_final: 0.9099 (mt) REVERT: L 87 PRO cc_start: 0.2990 (Cg_endo) cc_final: 0.2553 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9264 (m-10) cc_final: 0.8984 (m-10) REVERT: L 135 LYS cc_start: 0.9427 (tptt) cc_final: 0.9106 (mttm) REVERT: M 14 ARG cc_start: 0.9272 (mtp85) cc_final: 0.8894 (mtp85) REVERT: M 44 PHE cc_start: 0.8945 (m-80) cc_final: 0.8526 (m-80) REVERT: M 46 GLU cc_start: 0.7828 (pm20) cc_final: 0.7491 (pm20) REVERT: N 5 TYR cc_start: 0.8255 (m-80) cc_final: 0.7728 (m-80) REVERT: N 33 SER cc_start: 0.8667 (t) cc_final: 0.8427 (p) REVERT: N 113 LYS cc_start: 0.8045 (tttp) cc_final: 0.6830 (tttm) REVERT: N 122 ARG cc_start: 0.8296 (ttt-90) cc_final: 0.7414 (tpt-90) REVERT: P 12 ARG cc_start: 0.8354 (mmt-90) cc_final: 0.8094 (tpp80) REVERT: P 13 LYS cc_start: 0.8773 (mmtm) cc_final: 0.8549 (mmtm) REVERT: P 79 LYS cc_start: 0.9186 (pptt) cc_final: 0.8926 (mmmt) REVERT: P 82 GLU cc_start: 0.8897 (mp0) cc_final: 0.8082 (mm-30) REVERT: P 86 LYS cc_start: 0.8242 (tttt) cc_final: 0.7899 (ttmt) REVERT: P 104 PHE cc_start: 0.8825 (m-80) cc_final: 0.8152 (m-80) REVERT: Q 43 LYS cc_start: 0.9092 (ttmt) cc_final: 0.8835 (mttp) REVERT: Q 61 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7676 (mm-30) REVERT: Q 103 CYS cc_start: 0.8262 (t) cc_final: 0.7820 (t) REVERT: Q 111 GLN cc_start: 0.8256 (mt0) cc_final: 0.7941 (mt0) REVERT: R 19 THR cc_start: 0.8408 (p) cc_final: 0.8034 (p) REVERT: R 26 LYS cc_start: 0.8915 (tppt) cc_final: 0.8660 (tppt) REVERT: S 75 LYS cc_start: 0.8669 (tppt) cc_final: 0.8110 (tppt) REVERT: S 88 MET cc_start: 0.9368 (mmm) cc_final: 0.9153 (mmp) REVERT: T 27 GLN cc_start: 0.9305 (mt0) cc_final: 0.8991 (mp10) REVERT: T 39 GLN cc_start: 0.8946 (tp40) cc_final: 0.8739 (tp-100) REVERT: T 42 PHE cc_start: 0.8728 (m-80) cc_final: 0.8314 (m-10) REVERT: T 63 ARG cc_start: 0.9264 (mmm160) cc_final: 0.9039 (mmm160) REVERT: T 64 LYS cc_start: 0.9484 (mttm) cc_final: 0.9049 (tppt) REVERT: U 8 ARG cc_start: 0.8093 (tpt-90) cc_final: 0.6768 (ttt180) REVERT: U 9 HIS cc_start: 0.8245 (m90) cc_final: 0.7478 (m90) REVERT: U 13 LYS cc_start: 0.9368 (mttp) cc_final: 0.8772 (mmtp) REVERT: U 17 TYR cc_start: 0.9215 (m-80) cc_final: 0.8530 (m-80) REVERT: U 32 PHE cc_start: 0.8503 (p90) cc_final: 0.7289 (p90) REVERT: U 34 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7982 (pp20) REVERT: U 60 TRP cc_start: 0.8980 (m100) cc_final: 0.8773 (m100) REVERT: U 63 GLN cc_start: 0.8845 (mm-40) cc_final: 0.8438 (mm-40) REVERT: V 30 HIS cc_start: 0.8798 (t70) cc_final: 0.8174 (t-90) REVERT: V 32 ILE cc_start: 0.9433 (mp) cc_final: 0.9010 (mp) REVERT: V 68 LYS cc_start: 0.8977 (ttpt) cc_final: 0.8309 (tppt) REVERT: Y 14 GLU cc_start: 0.9485 (tm-30) cc_final: 0.9269 (tm-30) REVERT: Y 23 ARG cc_start: 0.9304 (mmm160) cc_final: 0.8861 (mmm160) REVERT: Y 24 ARG cc_start: 0.9541 (mtt90) cc_final: 0.9176 (mtt90) REVERT: Y 28 ARG cc_start: 0.9416 (tpp80) cc_final: 0.8697 (mmm-85) REVERT: Y 47 GLN cc_start: 0.9230 (tp-100) cc_final: 0.8973 (tp-100) REVERT: Y 54 GLN cc_start: 0.8238 (tt0) cc_final: 0.7970 (tm-30) REVERT: Y 58 ASP cc_start: 0.8792 (t0) cc_final: 0.8554 (m-30) REVERT: Y 60 GLN cc_start: 0.9060 (mm-40) cc_final: 0.8765 (mp10) REVERT: Z 12 ASP cc_start: 0.6612 (m-30) cc_final: 0.6248 (m-30) REVERT: Z 23 GLU cc_start: 0.6250 (pm20) cc_final: 0.5834 (pm20) REVERT: Z 43 GLU cc_start: 0.9284 (mt-10) cc_final: 0.9035 (mt-10) REVERT: 8 39 LEU cc_start: 0.7199 (tp) cc_final: 0.6749 (tt) REVERT: 8 52 TYR cc_start: 0.7204 (OUTLIER) cc_final: 0.6043 (m-10) REVERT: 8 115 LYS cc_start: 0.9201 (ptpp) cc_final: 0.8922 (ptpp) REVERT: 8 116 GLU cc_start: 0.9171 (mt-10) cc_final: 0.8761 (mt-10) REVERT: 8 124 GLN cc_start: 0.9608 (mm110) cc_final: 0.9379 (mm-40) outliers start: 356 outliers final: 244 residues processed: 2026 average time/residue: 1.3015 time to fit residues: 4562.6007 Evaluate side-chains 2039 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1777 time to evaluate : 6.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 133 LYS Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 22 LYS Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 117 SER Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 73 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 39 LEU 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 99 LEU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER 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 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 48 GLN Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 35 GLU Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 115 GLN Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 42 TRP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain O residue 13 PHE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain Q residue 119 LYS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain U residue 16 PHE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 46 LYS Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 94 MET Chi-restraints excluded: chain 8 residue 125 LYS Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 849 optimal weight: 10.0000 chunk 578 optimal weight: 1.9990 chunk 14 optimal weight: 4.9990 chunk 759 optimal weight: 10.0000 chunk 420 optimal weight: 10.0000 chunk 870 optimal weight: 10.0000 chunk 704 optimal weight: 30.0000 chunk 1 optimal weight: 0.9990 chunk 520 optimal weight: 5.9990 chunk 915 optimal weight: 10.0000 chunk 257 optimal weight: 5.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 80 GLN ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN g 33 GLN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN n 23 ASN ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 6 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 48 GLN v 12 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN B 3 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 50 ASN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 115 GLN I 130 ASN I 163 GLN J 147 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 55 HIS ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 ASN Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 47 GLN a 47 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8423 moved from start: 0.3539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 160483 Z= 0.211 Angle : 0.606 13.140 239736 Z= 0.312 Chirality : 0.035 0.460 30614 Planarity : 0.005 0.060 13088 Dihedral : 23.222 179.494 79453 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 19.38 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.24 % Favored : 90.52 % Rotamer: Outliers : 6.87 % Allowed : 25.63 % Favored : 67.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.50 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.55 (0.10), residues: 6036 helix: -0.67 (0.12), residues: 1855 sheet: -1.63 (0.16), residues: 941 loop : -2.39 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP m 64 HIS 0.018 0.001 HIS Q 95 PHE 0.021 0.002 PHE H 36 TYR 0.029 0.002 TYR q 31 ARG 0.013 0.001 ARG T 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2224 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1880 time to evaluate : 6.944 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: b 78 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8489 (tm-30) REVERT: b 97 ASP cc_start: 0.7596 (p0) cc_final: 0.6631 (p0) REVERT: b 145 MET cc_start: 0.9013 (mmt) cc_final: 0.8573 (mmt) REVERT: b 176 ARG cc_start: 0.9370 (tpt90) cc_final: 0.8925 (mmm-85) REVERT: b 184 GLU cc_start: 0.8496 (pm20) cc_final: 0.8202 (pm20) REVERT: b 193 GLU cc_start: 0.8731 (mp0) cc_final: 0.8504 (mp0) REVERT: b 224 MET cc_start: 0.8952 (mmt) cc_final: 0.8726 (mmt) REVERT: b 241 LYS cc_start: 0.8508 (tptt) cc_final: 0.8180 (tppt) REVERT: b 250 GLN cc_start: 0.9047 (tm-30) cc_final: 0.8288 (tm-30) REVERT: b 255 LYS cc_start: 0.9254 (mmtp) cc_final: 0.8796 (mttt) REVERT: b 268 ARG cc_start: 0.8791 (tpt170) cc_final: 0.8494 (mmm-85) REVERT: c 4 LEU cc_start: 0.8645 (mm) cc_final: 0.8413 (mm) REVERT: c 28 GLU cc_start: 0.7845 (pp20) cc_final: 0.7608 (pp20) REVERT: c 29 VAL cc_start: 0.9589 (t) cc_final: 0.9200 (t) REVERT: c 88 GLU cc_start: 0.8879 (mp0) cc_final: 0.8515 (mp0) REVERT: c 103 ASP cc_start: 0.8918 (m-30) cc_final: 0.8693 (p0) REVERT: c 149 ASN cc_start: 0.8604 (t0) cc_final: 0.7851 (t0) REVERT: c 165 MET cc_start: 0.8663 (ttt) cc_final: 0.8374 (ttm) REVERT: c 168 GLU cc_start: 0.8872 (tp30) cc_final: 0.8567 (tp30) REVERT: c 169 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.8321 (ptm160) REVERT: c 185 ASN cc_start: 0.9253 (m-40) cc_final: 0.8828 (t0) REVERT: d 24 ASN cc_start: 0.8833 (t0) cc_final: 0.8336 (t0) REVERT: d 62 GLN cc_start: 0.8777 (tp-100) cc_final: 0.8406 (tp40) REVERT: d 88 ARG cc_start: 0.8752 (OUTLIER) cc_final: 0.8494 (mmp80) REVERT: d 97 ASN cc_start: 0.9114 (m-40) cc_final: 0.8726 (m110) REVERT: d 115 GLN cc_start: 0.8498 (mm-40) cc_final: 0.7803 (tm-30) REVERT: d 136 GLN cc_start: 0.9415 (tp-100) cc_final: 0.9137 (tp40) REVERT: e 19 PHE cc_start: 0.9159 (m-80) cc_final: 0.8830 (m-80) REVERT: e 20 ASN cc_start: 0.9102 (t0) cc_final: 0.8717 (t0) REVERT: e 87 LYS cc_start: 0.8729 (pttp) cc_final: 0.8117 (mtpt) REVERT: e 121 PHE cc_start: 0.7483 (OUTLIER) cc_final: 0.6499 (m-10) REVERT: e 137 PHE cc_start: 0.8668 (m-80) cc_final: 0.8078 (m-10) REVERT: f 82 PHE cc_start: 0.7307 (m-80) cc_final: 0.6980 (m-80) REVERT: f 85 LYS cc_start: 0.8538 (mttt) cc_final: 0.8270 (ttmt) REVERT: f 129 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7493 (tm-30) REVERT: f 142 GLN cc_start: 0.8724 (tp40) cc_final: 0.8261 (tp-100) REVERT: f 176 LYS cc_start: 0.2866 (mptt) cc_final: 0.0532 (pttp) REVERT: i 116 MET cc_start: 0.3878 (ttt) cc_final: 0.3233 (ttt) REVERT: j 13 ARG cc_start: 0.8503 (mtt90) cc_final: 0.7618 (mtt-85) REVERT: j 16 TYR cc_start: 0.8858 (m-80) cc_final: 0.8641 (m-80) REVERT: j 36 LEU cc_start: 0.9659 (OUTLIER) cc_final: 0.9364 (mm) REVERT: j 49 ASP cc_start: 0.8479 (p0) cc_final: 0.7222 (p0) REVERT: j 53 TYR cc_start: 0.9106 (m-80) cc_final: 0.8550 (m-80) REVERT: j 55 ILE cc_start: 0.9355 (mt) cc_final: 0.9152 (tt) REVERT: j 67 ASN cc_start: 0.8180 (t0) cc_final: 0.7927 (t0) REVERT: j 92 MET cc_start: 0.9633 (tpp) cc_final: 0.9211 (mmm) REVERT: j 108 MET cc_start: 0.9167 (mtt) cc_final: 0.8947 (mtm) REVERT: j 136 GLN cc_start: 0.8862 (mp10) cc_final: 0.8538 (mp10) REVERT: k 53 LYS cc_start: 0.9083 (mtmm) cc_final: 0.8712 (mtmm) REVERT: k 56 ASP cc_start: 0.9034 (m-30) cc_final: 0.8814 (m-30) REVERT: k 66 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8798 (ttpt) REVERT: l 17 LYS cc_start: 0.9173 (mtmt) cc_final: 0.8910 (mtpt) REVERT: l 55 MET cc_start: 0.9020 (tpp) cc_final: 0.8694 (tpp) REVERT: l 69 ARG cc_start: 0.7985 (ptt180) cc_final: 0.7599 (ptt180) REVERT: l 96 LYS cc_start: 0.9231 (mtmt) cc_final: 0.8698 (mttm) REVERT: l 115 GLU cc_start: 0.8234 (tm-30) cc_final: 0.7533 (tm-30) REVERT: l 143 GLU cc_start: 0.8450 (mp0) cc_final: 0.8199 (mp0) REVERT: m 6 ARG cc_start: 0.8792 (ttt-90) cc_final: 0.8279 (tpt90) REVERT: m 7 THR cc_start: 0.8929 (p) cc_final: 0.8606 (t) REVERT: m 31 PHE cc_start: 0.8779 (m-80) cc_final: 0.8257 (m-10) REVERT: m 40 ARG cc_start: 0.8349 (mtm-85) cc_final: 0.7894 (mtm-85) REVERT: m 47 GLU cc_start: 0.8906 (tp30) cc_final: 0.8509 (tp30) REVERT: m 68 PHE cc_start: 0.8624 (t80) cc_final: 0.8405 (t80) REVERT: m 82 MET cc_start: 0.8670 (mmp) cc_final: 0.8275 (mmp) REVERT: n 53 THR cc_start: 0.9200 (m) cc_final: 0.8946 (p) REVERT: n 78 LYS cc_start: 0.9177 (tppp) cc_final: 0.8892 (tptp) REVERT: o 7 ARG cc_start: 0.9335 (ttp-110) cc_final: 0.9027 (ttp-110) REVERT: o 55 GLU cc_start: 0.9232 (tm-30) cc_final: 0.9014 (pp20) REVERT: o 67 ASN cc_start: 0.8391 (OUTLIER) cc_final: 0.8120 (p0) REVERT: o 68 LYS cc_start: 0.9101 (mttt) cc_final: 0.8821 (mmmm) REVERT: o 76 LYS cc_start: 0.9472 (ttmt) cc_final: 0.9022 (tmmt) REVERT: o 80 GLU cc_start: 0.9432 (mt-10) cc_final: 0.8967 (mt-10) REVERT: o 84 GLU cc_start: 0.9158 (mm-30) cc_final: 0.8872 (mm-30) REVERT: p 23 ASP cc_start: 0.9086 (m-30) cc_final: 0.8814 (m-30) REVERT: p 96 LEU cc_start: 0.9478 (mm) cc_final: 0.9119 (mm) REVERT: q 10 ARG cc_start: 0.8789 (ttm110) cc_final: 0.8256 (tpp80) REVERT: q 19 GLN cc_start: 0.9103 (mt0) cc_final: 0.8725 (mp10) REVERT: q 23 TYR cc_start: 0.8993 (m-80) cc_final: 0.8578 (m-80) REVERT: q 60 TRP cc_start: 0.9561 (m-10) cc_final: 0.8746 (m-90) REVERT: q 88 GLU cc_start: 0.7871 (mp0) cc_final: 0.7664 (mp0) REVERT: r 6 GLN cc_start: 0.9210 (tt0) cc_final: 0.8836 (tm-30) REVERT: r 24 LYS cc_start: 0.9359 (tttt) cc_final: 0.9141 (ttmt) REVERT: r 79 ARG cc_start: 0.8780 (ptp90) cc_final: 0.8107 (ptp-170) REVERT: s 36 LEU cc_start: 0.9675 (mt) cc_final: 0.9232 (mt) REVERT: s 48 LYS cc_start: 0.9522 (tttm) cc_final: 0.9150 (ttmm) REVERT: s 55 ILE cc_start: 0.9527 (OUTLIER) cc_final: 0.9311 (pt) REVERT: s 97 LEU cc_start: 0.9320 (tt) cc_final: 0.9097 (tt) REVERT: t 54 GLU cc_start: 0.8658 (mp0) cc_final: 0.8096 (pm20) REVERT: t 64 LYS cc_start: 0.9407 (mmmm) cc_final: 0.9189 (mmtm) REVERT: t 69 ARG cc_start: 0.8962 (ttm110) cc_final: 0.8346 (ttm-80) REVERT: u 20 LYS cc_start: 0.9438 (mtpt) cc_final: 0.9186 (ttpp) REVERT: u 65 GLN cc_start: 0.8723 (mm110) cc_final: 0.8483 (mm-40) REVERT: u 68 ASN cc_start: 0.8550 (m110) cc_final: 0.8117 (m-40) REVERT: v 1 MET cc_start: 0.7506 (ttp) cc_final: 0.7266 (ttp) REVERT: v 24 ASN cc_start: 0.9310 (m110) cc_final: 0.9090 (p0) REVERT: v 45 ASP cc_start: 0.9201 (t0) cc_final: 0.8708 (t0) REVERT: v 46 LYS cc_start: 0.9132 (mptt) cc_final: 0.8904 (mmtm) REVERT: v 75 GLN cc_start: 0.9362 (tp-100) cc_final: 0.9129 (tp40) REVERT: v 87 GLN cc_start: 0.9011 (mm-40) cc_final: 0.8771 (mm-40) REVERT: w 10 ARG cc_start: 0.7609 (mtm-85) cc_final: 0.6802 (mtt180) REVERT: w 22 PHE cc_start: 0.9059 (m-80) cc_final: 0.8638 (m-80) REVERT: w 25 GLU cc_start: 0.8541 (tp30) cc_final: 0.8246 (tp30) REVERT: w 37 ARG cc_start: 0.8338 (tpp80) cc_final: 0.8005 (tpp80) REVERT: w 40 LYS cc_start: 0.9339 (tppp) cc_final: 0.9104 (tppp) REVERT: w 64 LYS cc_start: 0.9443 (mmmm) cc_final: 0.9162 (ttmm) REVERT: w 66 GLU cc_start: 0.8393 (tm-30) cc_final: 0.8149 (tm-30) REVERT: w 73 ARG cc_start: 0.8363 (mtp180) cc_final: 0.7943 (mtp180) REVERT: w 79 GLU cc_start: 0.8714 (mm-30) cc_final: 0.8382 (mp0) REVERT: x 5 GLN cc_start: 0.9136 (mm-40) cc_final: 0.8910 (mm110) REVERT: x 15 ASN cc_start: 0.8967 (m-40) cc_final: 0.8593 (p0) REVERT: x 31 ASN cc_start: 0.9247 (t0) cc_final: 0.8953 (t0) REVERT: x 36 ARG cc_start: 0.8768 (ttp80) cc_final: 0.7939 (ttt-90) REVERT: x 45 PHE cc_start: 0.8265 (m-80) cc_final: 0.7417 (m-80) REVERT: x 60 LYS cc_start: 0.9047 (tttt) cc_final: 0.8579 (tttt) REVERT: y 29 ARG cc_start: 0.9260 (ttp-170) cc_final: 0.8822 (ttm110) REVERT: y 39 GLN cc_start: 0.9408 (mp10) cc_final: 0.8845 (mm-40) REVERT: y 44 LYS cc_start: 0.9672 (tttp) cc_final: 0.9320 (tppt) REVERT: y 48 ARG cc_start: 0.8940 (mmt180) cc_final: 0.8315 (tpp-160) REVERT: y 59 GLU cc_start: 0.9253 (mm-30) cc_final: 0.8702 (tm-30) REVERT: y 60 LYS cc_start: 0.9507 (mmmm) cc_final: 0.8867 (ttpt) REVERT: z 5 LYS cc_start: 0.9148 (mmmt) cc_final: 0.8925 (tppt) REVERT: z 18 LYS cc_start: 0.9520 (mmmt) cc_final: 0.9220 (mmmt) REVERT: z 30 ARG cc_start: 0.8802 (mpp80) cc_final: 0.8357 (mtm-85) REVERT: B 12 ARG cc_start: 0.9436 (ttp80) cc_final: 0.9129 (ttp-170) REVERT: B 19 ASP cc_start: 0.7662 (m-30) cc_final: 0.7417 (m-30) REVERT: B 54 ILE cc_start: 0.9186 (mm) cc_final: 0.8880 (pt) REVERT: C 6 GLU cc_start: 0.8400 (tm-30) cc_final: 0.8067 (tm-30) REVERT: C 27 ARG cc_start: 0.8956 (tpp80) cc_final: 0.8411 (tpp80) REVERT: C 48 TYR cc_start: 0.9024 (m-80) cc_final: 0.8471 (m-80) REVERT: D 12 ARG cc_start: 0.9325 (tpt-90) cc_final: 0.8925 (ttm-80) REVERT: D 28 ARG cc_start: 0.8995 (mtp85) cc_final: 0.8453 (mtp85) REVERT: D 44 VAL cc_start: 0.9410 (m) cc_final: 0.8931 (p) REVERT: E 27 ASN cc_start: 0.9432 (OUTLIER) cc_final: 0.9165 (t0) REVERT: E 39 ARG cc_start: 0.8908 (ptt180) cc_final: 0.8529 (ptt-90) REVERT: E 41 ARG cc_start: 0.9140 (ttm170) cc_final: 0.8518 (ttp80) REVERT: F 1 MET cc_start: 0.8098 (ptp) cc_final: 0.7615 (ptt) REVERT: F 4 ARG cc_start: 0.8846 (ptp-170) cc_final: 0.8616 (ptp-170) REVERT: F 8 LYS cc_start: 0.8817 (mtpp) cc_final: 0.8481 (mtpp) REVERT: F 24 ARG cc_start: 0.8138 (mtt-85) cc_final: 0.7698 (mtt-85) REVERT: F 34 LYS cc_start: 0.8920 (ttpt) cc_final: 0.8556 (ttpt) REVERT: F 35 GLN cc_start: 0.8690 (pt0) cc_final: 0.8458 (pt0) REVERT: F 36 ARG cc_start: 0.8580 (ttt-90) cc_final: 0.8330 (ttt-90) REVERT: G 18 GLN cc_start: 0.9033 (tt0) cc_final: 0.8462 (mp10) REVERT: G 22 TRP cc_start: 0.7317 (p-90) cc_final: 0.6645 (p-90) REVERT: G 35 ASN cc_start: 0.9121 (t0) cc_final: 0.8919 (p0) REVERT: G 38 HIS cc_start: 0.8574 (m90) cc_final: 0.7945 (m-70) REVERT: G 68 PHE cc_start: 0.7769 (m-80) cc_final: 0.7458 (m-80) REVERT: G 77 GLU cc_start: 0.9453 (mm-30) cc_final: 0.9112 (pm20) REVERT: G 90 PHE cc_start: 0.7815 (p90) cc_final: 0.7328 (p90) REVERT: G 103 TRP cc_start: 0.9132 (t-100) cc_final: 0.8467 (t-100) REVERT: G 167 HIS cc_start: 0.8478 (t-90) cc_final: 0.8149 (t-90) REVERT: H 39 ARG cc_start: 0.8953 (OUTLIER) cc_final: 0.8538 (mmm-85) REVERT: H 111 ASP cc_start: 0.9048 (t0) cc_final: 0.8714 (t0) REVERT: H 122 GLN cc_start: 0.9046 (mt0) cc_final: 0.8686 (mt0) REVERT: H 141 MET cc_start: 0.9263 (mmm) cc_final: 0.8984 (mmm) REVERT: H 166 TRP cc_start: 0.8899 (p-90) cc_final: 0.8424 (p-90) REVERT: I 53 GLN cc_start: 0.9001 (mt0) cc_final: 0.8508 (mm-40) REVERT: I 68 GLU cc_start: 0.9274 (tp30) cc_final: 0.8865 (tp30) REVERT: I 70 GLN cc_start: 0.9095 (tt0) cc_final: 0.8838 (tt0) REVERT: I 104 MET cc_start: 0.8090 (mmt) cc_final: 0.7475 (mmt) REVERT: I 106 PHE cc_start: 0.8414 (m-10) cc_final: 0.8079 (m-10) REVERT: I 140 ASP cc_start: 0.8125 (m-30) cc_final: 0.7840 (m-30) REVERT: I 163 GLN cc_start: 0.9433 (OUTLIER) cc_final: 0.8843 (pm20) REVERT: I 195 ASN cc_start: 0.8308 (t0) cc_final: 0.7795 (t0) REVERT: I 198 LEU cc_start: 0.9389 (mt) cc_final: 0.9104 (mt) REVERT: J 30 PHE cc_start: 0.8547 (m-80) cc_final: 0.8329 (m-10) REVERT: J 44 ARG cc_start: 0.9187 (mtp180) cc_final: 0.8957 (mtp85) REVERT: J 63 MET cc_start: 0.9436 (mmm) cc_final: 0.9186 (mmm) REVERT: J 70 MET cc_start: 0.8631 (ttm) cc_final: 0.8219 (tmm) REVERT: J 81 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8139 (mm-40) REVERT: J 85 LYS cc_start: 0.9194 (ptmm) cc_final: 0.8758 (ttpp) REVERT: J 94 PHE cc_start: 0.8888 (OUTLIER) cc_final: 0.8558 (m-80) REVERT: J 137 ARG cc_start: 0.8629 (mtp85) cc_final: 0.8204 (mtt180) REVERT: J 161 GLU cc_start: 0.9434 (mm-30) cc_final: 0.9206 (tp30) REVERT: K 1 MET cc_start: 0.6940 (tpp) cc_final: 0.6584 (tpp) REVERT: K 4 TYR cc_start: 0.8462 (m-80) cc_final: 0.7823 (m-80) REVERT: K 5 GLU cc_start: 0.8407 (mt-10) cc_final: 0.6859 (mp0) REVERT: K 11 HIS cc_start: 0.9309 (t70) cc_final: 0.8861 (t-90) REVERT: K 23 GLU cc_start: 0.9358 (mp0) cc_final: 0.9114 (mp0) REVERT: L 34 LYS cc_start: 0.8757 (mttt) cc_final: 0.8390 (mmmt) REVERT: L 43 TYR cc_start: 0.6968 (m-10) cc_final: 0.6565 (m-10) REVERT: L 58 LEU cc_start: 0.7230 (OUTLIER) cc_final: 0.6955 (mm) REVERT: L 65 LEU cc_start: 0.9406 (mt) cc_final: 0.9148 (mt) REVERT: L 87 PRO cc_start: 0.2906 (Cg_endo) cc_final: 0.2515 (Cg_exo) REVERT: L 100 MET cc_start: 0.9067 (ptp) cc_final: 0.8759 (ptp) REVERT: L 102 TRP cc_start: 0.9318 (m-10) cc_final: 0.8955 (m-10) REVERT: L 135 LYS cc_start: 0.9421 (tptt) cc_final: 0.9117 (mttm) REVERT: M 14 ARG cc_start: 0.9217 (mtp85) cc_final: 0.8913 (mtp85) REVERT: M 41 GLU cc_start: 0.9380 (tp30) cc_final: 0.9088 (tm-30) REVERT: M 44 PHE cc_start: 0.8936 (m-80) cc_final: 0.8510 (m-80) REVERT: M 46 GLU cc_start: 0.7829 (pm20) cc_final: 0.7542 (pm20) REVERT: N 5 TYR cc_start: 0.8157 (m-80) cc_final: 0.7683 (m-80) REVERT: N 10 ARG cc_start: 0.7952 (ptp90) cc_final: 0.7483 (ptp-170) REVERT: N 33 SER cc_start: 0.8661 (t) cc_final: 0.8436 (p) REVERT: N 119 LYS cc_start: 0.8479 (mtmm) cc_final: 0.7941 (pttt) REVERT: P 79 LYS cc_start: 0.9182 (pptt) cc_final: 0.8930 (mmmt) REVERT: P 82 GLU cc_start: 0.8908 (mp0) cc_final: 0.8161 (mm-30) REVERT: P 86 LYS cc_start: 0.8271 (tttt) cc_final: 0.7860 (mtmt) REVERT: P 104 PHE cc_start: 0.8784 (m-80) cc_final: 0.8148 (m-80) REVERT: Q 61 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7744 (mm-30) REVERT: Q 103 CYS cc_start: 0.8367 (t) cc_final: 0.7887 (t) REVERT: Q 111 GLN cc_start: 0.8254 (mt0) cc_final: 0.7936 (mt0) REVERT: R 26 LYS cc_start: 0.8725 (tppt) cc_final: 0.8485 (mmmm) REVERT: S 75 LYS cc_start: 0.8759 (tppt) cc_final: 0.8279 (tppt) REVERT: T 27 GLN cc_start: 0.9344 (mt0) cc_final: 0.8984 (mp10) REVERT: T 39 GLN cc_start: 0.8964 (tp40) cc_final: 0.8750 (tp-100) REVERT: T 57 ARG cc_start: 0.8743 (ttp80) cc_final: 0.8167 (ttp80) REVERT: T 63 ARG cc_start: 0.9233 (mmm160) cc_final: 0.8966 (mmm160) REVERT: T 64 LYS cc_start: 0.9477 (mttm) cc_final: 0.9035 (tppt) REVERT: U 1 MET cc_start: 0.5851 (tpt) cc_final: 0.5529 (mmm) REVERT: U 8 ARG cc_start: 0.8133 (tpt-90) cc_final: 0.6650 (ttt180) REVERT: U 9 HIS cc_start: 0.8411 (m90) cc_final: 0.7656 (m90) REVERT: U 17 TYR cc_start: 0.9225 (m-80) cc_final: 0.8469 (m-80) REVERT: U 32 PHE cc_start: 0.8435 (p90) cc_final: 0.7243 (p90) REVERT: U 34 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.7900 (pp20) REVERT: U 63 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8512 (mm-40) REVERT: V 30 HIS cc_start: 0.8787 (t70) cc_final: 0.8230 (t70) REVERT: V 32 ILE cc_start: 0.9419 (mp) cc_final: 0.9071 (mp) REVERT: V 68 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8337 (tppt) REVERT: V 79 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7288 (tm-30) REVERT: V 80 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8036 (tppt) REVERT: W 23 LYS cc_start: 0.6494 (ttpt) cc_final: 0.6085 (ttpt) REVERT: Y 14 GLU cc_start: 0.9435 (tm-30) cc_final: 0.9219 (tm-30) REVERT: Y 23 ARG cc_start: 0.9298 (mmm160) cc_final: 0.8853 (mmm160) REVERT: Y 24 ARG cc_start: 0.9513 (mtt90) cc_final: 0.9055 (mtt180) REVERT: Y 28 ARG cc_start: 0.9440 (tpp80) cc_final: 0.8704 (mmm-85) REVERT: Y 30 PHE cc_start: 0.9325 (m-80) cc_final: 0.9091 (m-80) REVERT: Y 47 GLN cc_start: 0.9212 (tp40) cc_final: 0.8933 (tp-100) REVERT: Y 60 GLN cc_start: 0.9083 (mm-40) cc_final: 0.8802 (mp10) REVERT: Y 77 ASN cc_start: 0.9111 (m-40) cc_final: 0.8638 (p0) REVERT: Z 12 ASP cc_start: 0.6768 (m-30) cc_final: 0.6540 (m-30) REVERT: Z 23 GLU cc_start: 0.6054 (pm20) cc_final: 0.5838 (pm20) REVERT: Z 43 GLU cc_start: 0.9293 (mt-10) cc_final: 0.9004 (mt-10) REVERT: 8 39 LEU cc_start: 0.7212 (tp) cc_final: 0.6646 (tt) REVERT: 8 40 ARG cc_start: 0.7460 (ttt180) cc_final: 0.6838 (mmt90) REVERT: 8 52 TYR cc_start: 0.7243 (OUTLIER) cc_final: 0.6049 (m-10) REVERT: 8 105 ARG cc_start: 0.6697 (ttp-110) cc_final: 0.6344 (ptt-90) REVERT: 8 116 GLU cc_start: 0.9184 (mt-10) cc_final: 0.8786 (mt-10) REVERT: 8 124 GLN cc_start: 0.9602 (mm110) cc_final: 0.9390 (mm-40) outliers start: 344 outliers final: 252 residues processed: 2017 average time/residue: 1.4933 time to fit residues: 5281.1534 Evaluate side-chains 2057 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1791 time to evaluate : 6.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain d residue 200 LEU Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 22 LYS Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 93 GLN Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 117 SER Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 73 ASN Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 75 THR 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 16 ILE Chi-restraints excluded: chain q residue 28 SER 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 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 86 GLN Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 55 ILE Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 24 LYS Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 113 LEU Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 163 GLN Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 13 LYS Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 76 TYR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 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 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain U residue 16 PHE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 125 LYS Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 343 optimal weight: 9.9990 chunk 918 optimal weight: 10.0000 chunk 201 optimal weight: 10.0000 chunk 598 optimal weight: 20.0000 chunk 251 optimal weight: 6.9990 chunk 1020 optimal weight: 10.0000 chunk 847 optimal weight: 10.0000 chunk 472 optimal weight: 40.0000 chunk 84 optimal weight: 40.0000 chunk 337 optimal weight: 9.9990 chunk 535 optimal weight: 10.0000 overall best weight: 9.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 167 ASN ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 ASN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN n 23 ASN ** o 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN v 12 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 46 ASN ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 33 HIS B 3 GLN E 30 HIS ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 ASN G 108 GLN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 115 GLN I 130 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 GLN ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 51 GLN ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.4043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.150 160483 Z= 0.429 Angle : 0.760 14.636 239736 Z= 0.387 Chirality : 0.042 0.323 30614 Planarity : 0.006 0.097 13088 Dihedral : 23.419 179.359 79453 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 28.88 Ramachandran Plot: Outliers : 0.25 % Allowed : 10.74 % Favored : 89.02 % Rotamer: Outliers : 8.07 % Allowed : 26.13 % Favored : 65.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.50 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 6036 helix: -0.78 (0.12), residues: 1838 sheet: -1.66 (0.16), residues: 945 loop : -2.43 (0.10), residues: 3253 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP x 38 HIS 0.017 0.002 HIS Q 95 PHE 0.034 0.002 PHE v 56 TYR 0.032 0.003 TYR q 31 ARG 0.025 0.001 ARG v 93 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2206 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1802 time to evaluate : 6.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 78 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8554 (tm-30) REVERT: b 83 ASP cc_start: 0.9466 (t0) cc_final: 0.9091 (t0) REVERT: b 145 MET cc_start: 0.8929 (mmt) cc_final: 0.8397 (mmt) REVERT: b 184 GLU cc_start: 0.8527 (pm20) cc_final: 0.8294 (pm20) REVERT: b 193 GLU cc_start: 0.8889 (mp0) cc_final: 0.8670 (mp0) REVERT: b 224 MET cc_start: 0.9059 (mmt) cc_final: 0.8649 (mmt) REVERT: b 241 LYS cc_start: 0.8560 (tptt) cc_final: 0.8163 (tppt) REVERT: b 250 GLN cc_start: 0.9088 (tm-30) cc_final: 0.8330 (tm-30) REVERT: b 268 ARG cc_start: 0.8877 (tpt170) cc_final: 0.8498 (mmm-85) REVERT: c 28 GLU cc_start: 0.7865 (pp20) cc_final: 0.7638 (pp20) REVERT: c 74 GLU cc_start: 0.8175 (tt0) cc_final: 0.7828 (tt0) REVERT: c 100 LEU cc_start: 0.9609 (mt) cc_final: 0.9368 (mm) REVERT: c 103 ASP cc_start: 0.9085 (OUTLIER) cc_final: 0.8832 (p0) REVERT: c 149 ASN cc_start: 0.8880 (t0) cc_final: 0.8280 (t0) REVERT: c 169 ARG cc_start: 0.8899 (OUTLIER) cc_final: 0.8400 (ptm160) REVERT: c 208 LYS cc_start: 0.8770 (tptp) cc_final: 0.8429 (tppt) REVERT: d 24 ASN cc_start: 0.8968 (t0) cc_final: 0.8453 (t0) REVERT: d 88 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.8566 (mmp80) REVERT: d 97 ASN cc_start: 0.9208 (m-40) cc_final: 0.8747 (m-40) REVERT: d 115 GLN cc_start: 0.8602 (mm110) cc_final: 0.7952 (tm-30) REVERT: d 136 GLN cc_start: 0.9378 (tp-100) cc_final: 0.9078 (tp-100) REVERT: e 19 PHE cc_start: 0.9191 (m-80) cc_final: 0.8812 (m-80) REVERT: e 20 ASN cc_start: 0.9113 (t0) cc_final: 0.8737 (t0) REVERT: e 121 PHE cc_start: 0.7834 (OUTLIER) cc_final: 0.6714 (m-10) REVERT: f 85 LYS cc_start: 0.8521 (mttt) cc_final: 0.8249 (ttmt) REVERT: f 110 HIS cc_start: 0.8886 (p-80) cc_final: 0.8640 (p90) REVERT: f 129 GLU cc_start: 0.7844 (tm-30) cc_final: 0.7580 (tm-30) REVERT: f 142 GLN cc_start: 0.8666 (tp40) cc_final: 0.8114 (tp-100) REVERT: f 176 LYS cc_start: 0.3197 (mptt) cc_final: 0.0634 (pttt) REVERT: i 116 MET cc_start: 0.4266 (ttt) cc_final: 0.3854 (ttt) REVERT: j 13 ARG cc_start: 0.8485 (mtt90) cc_final: 0.7632 (mtt-85) REVERT: j 16 TYR cc_start: 0.8872 (m-80) cc_final: 0.8669 (m-80) REVERT: j 36 LEU cc_start: 0.9642 (OUTLIER) cc_final: 0.9358 (mm) REVERT: j 49 ASP cc_start: 0.8450 (p0) cc_final: 0.7161 (p0) REVERT: j 55 ILE cc_start: 0.9349 (mt) cc_final: 0.9081 (tt) REVERT: j 67 ASN cc_start: 0.8377 (t0) cc_final: 0.8162 (t0) REVERT: j 91 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8511 (mt-10) REVERT: j 92 MET cc_start: 0.9622 (tpp) cc_final: 0.9141 (mmm) REVERT: j 108 MET cc_start: 0.9225 (mtt) cc_final: 0.8876 (mtm) REVERT: j 136 GLN cc_start: 0.8873 (mp10) cc_final: 0.8521 (mp10) REVERT: k 53 LYS cc_start: 0.8999 (mtmm) cc_final: 0.8634 (mtmm) REVERT: k 66 LYS cc_start: 0.9132 (OUTLIER) cc_final: 0.8738 (ttpt) REVERT: k 111 LYS cc_start: 0.8764 (mmmt) cc_final: 0.8554 (mmmt) REVERT: l 55 MET cc_start: 0.9070 (tpp) cc_final: 0.8458 (tpp) REVERT: l 69 ARG cc_start: 0.8054 (ptt180) cc_final: 0.7821 (ptt180) REVERT: l 115 GLU cc_start: 0.8252 (tm-30) cc_final: 0.7663 (tm-30) REVERT: m 6 ARG cc_start: 0.8910 (ttt-90) cc_final: 0.8345 (tpt90) REVERT: m 7 THR cc_start: 0.8946 (p) cc_final: 0.8641 (t) REVERT: m 31 PHE cc_start: 0.8780 (m-80) cc_final: 0.8245 (m-10) REVERT: m 47 GLU cc_start: 0.8862 (tp30) cc_final: 0.8576 (tp30) REVERT: m 104 GLU cc_start: 0.7803 (tt0) cc_final: 0.7409 (tt0) REVERT: m 111 GLU cc_start: 0.8879 (tm-30) cc_final: 0.8552 (tm-30) REVERT: n 53 THR cc_start: 0.9219 (m) cc_final: 0.8989 (p) REVERT: n 78 LYS cc_start: 0.9204 (tppp) cc_final: 0.8790 (tptt) REVERT: o 7 ARG cc_start: 0.9354 (ttp-110) cc_final: 0.9068 (ttp80) REVERT: o 55 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9137 (tm-30) REVERT: o 67 ASN cc_start: 0.8402 (OUTLIER) cc_final: 0.8178 (p0) REVERT: o 68 LYS cc_start: 0.9110 (mttt) cc_final: 0.8820 (mmmm) REVERT: o 76 LYS cc_start: 0.9478 (ttmt) cc_final: 0.9036 (tmmt) REVERT: o 80 GLU cc_start: 0.9463 (mt-10) cc_final: 0.8990 (mt-10) REVERT: o 84 GLU cc_start: 0.9176 (mm-30) cc_final: 0.8878 (mm-30) REVERT: p 23 ASP cc_start: 0.9225 (m-30) cc_final: 0.8821 (m-30) REVERT: q 19 GLN cc_start: 0.9140 (mt0) cc_final: 0.8810 (mp10) REVERT: q 60 TRP cc_start: 0.9573 (m-10) cc_final: 0.8743 (m-90) REVERT: q 88 GLU cc_start: 0.7963 (mp0) cc_final: 0.7719 (mp0) REVERT: r 6 GLN cc_start: 0.9254 (tt0) cc_final: 0.8860 (tm-30) REVERT: s 48 LYS cc_start: 0.9557 (tttm) cc_final: 0.9172 (ttmm) REVERT: s 52 GLU cc_start: 0.8310 (tt0) cc_final: 0.7853 (tp30) REVERT: s 97 LEU cc_start: 0.9444 (tt) cc_final: 0.9225 (tt) REVERT: t 69 ARG cc_start: 0.8975 (ttm110) cc_final: 0.8611 (tpp-160) REVERT: t 87 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8420 (mt) REVERT: u 20 LYS cc_start: 0.9405 (mtpt) cc_final: 0.9131 (ttpt) REVERT: u 65 GLN cc_start: 0.8783 (mm110) cc_final: 0.8512 (mm110) REVERT: u 68 ASN cc_start: 0.8625 (m110) cc_final: 0.8199 (m-40) REVERT: v 1 MET cc_start: 0.7542 (ttp) cc_final: 0.7230 (ttp) REVERT: v 25 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9211 (mtpp) REVERT: v 46 LYS cc_start: 0.9261 (mptt) cc_final: 0.8984 (mmtm) REVERT: v 87 GLN cc_start: 0.9013 (mm-40) cc_final: 0.8766 (mm-40) REVERT: w 10 ARG cc_start: 0.7865 (mtm-85) cc_final: 0.7015 (mtt180) REVERT: w 22 PHE cc_start: 0.9220 (m-80) cc_final: 0.8786 (m-80) REVERT: w 25 GLU cc_start: 0.8617 (tp30) cc_final: 0.8250 (tp30) REVERT: w 60 ASP cc_start: 0.7614 (m-30) cc_final: 0.7410 (m-30) REVERT: w 64 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9111 (tppp) REVERT: w 66 GLU cc_start: 0.8379 (tm-30) cc_final: 0.8001 (tm-30) REVERT: w 79 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8174 (mp0) REVERT: x 5 GLN cc_start: 0.9191 (mm-40) cc_final: 0.8923 (mm110) REVERT: x 31 ASN cc_start: 0.9222 (t0) cc_final: 0.8973 (t0) REVERT: x 36 ARG cc_start: 0.8808 (ttp80) cc_final: 0.8072 (ttt-90) REVERT: x 45 PHE cc_start: 0.8293 (m-80) cc_final: 0.7461 (m-80) REVERT: y 17 GLU cc_start: 0.9251 (pp20) cc_final: 0.8855 (pp20) REVERT: y 29 ARG cc_start: 0.9222 (ttp-170) cc_final: 0.8894 (ttm110) REVERT: y 31 GLN cc_start: 0.9453 (mm-40) cc_final: 0.8811 (tp40) REVERT: y 59 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8808 (tm-30) REVERT: y 60 LYS cc_start: 0.9549 (mmmm) cc_final: 0.8918 (ttpt) REVERT: z 5 LYS cc_start: 0.9133 (mmmt) cc_final: 0.8815 (tppt) REVERT: z 18 LYS cc_start: 0.9446 (mmmt) cc_final: 0.9144 (mmmt) REVERT: z 30 ARG cc_start: 0.8781 (mpp80) cc_final: 0.8333 (mtm-85) REVERT: z 46 MET cc_start: 0.9200 (mtp) cc_final: 0.8952 (mtt) REVERT: B 12 ARG cc_start: 0.9456 (ttp80) cc_final: 0.9164 (ttp-170) REVERT: B 19 ASP cc_start: 0.7701 (m-30) cc_final: 0.7430 (m-30) REVERT: B 54 ILE cc_start: 0.9216 (mm) cc_final: 0.8875 (pt) REVERT: C 6 GLU cc_start: 0.8361 (tm-30) cc_final: 0.8041 (tm-30) REVERT: C 27 ARG cc_start: 0.8953 (tpp80) cc_final: 0.8441 (tpp80) REVERT: C 48 TYR cc_start: 0.9053 (m-80) cc_final: 0.8489 (m-80) REVERT: D 12 ARG cc_start: 0.9398 (tpt-90) cc_final: 0.8805 (tpp80) REVERT: D 28 ARG cc_start: 0.9076 (mtp85) cc_final: 0.8654 (mtp85) REVERT: D 35 ARG cc_start: 0.9142 (mtt-85) cc_final: 0.8766 (mtt-85) REVERT: D 44 VAL cc_start: 0.9461 (m) cc_final: 0.9058 (p) REVERT: F 1 MET cc_start: 0.8032 (ptp) cc_final: 0.7707 (ptt) REVERT: F 4 ARG cc_start: 0.8842 (ptp-170) cc_final: 0.8630 (ptp-170) REVERT: F 19 ARG cc_start: 0.9001 (mtt90) cc_final: 0.8621 (mtt90) REVERT: F 32 LYS cc_start: 0.9033 (ptpt) cc_final: 0.8475 (tptp) REVERT: F 34 LYS cc_start: 0.9018 (ttpt) cc_final: 0.8589 (ttpt) REVERT: G 15 PHE cc_start: 0.8308 (OUTLIER) cc_final: 0.7436 (p90) REVERT: G 18 GLN cc_start: 0.9046 (tt0) cc_final: 0.8440 (mp10) REVERT: G 22 TRP cc_start: 0.7325 (p-90) cc_final: 0.6630 (p-90) REVERT: G 35 ASN cc_start: 0.9118 (t0) cc_final: 0.8860 (p0) REVERT: G 38 HIS cc_start: 0.8511 (m90) cc_final: 0.7660 (m-70) REVERT: G 41 ASN cc_start: 0.7967 (OUTLIER) cc_final: 0.7662 (t0) REVERT: G 68 PHE cc_start: 0.7785 (m-80) cc_final: 0.7381 (m-80) REVERT: G 77 GLU cc_start: 0.9445 (mm-30) cc_final: 0.9160 (pm20) REVERT: G 90 PHE cc_start: 0.7766 (p90) cc_final: 0.7340 (p90) REVERT: G 183 PHE cc_start: 0.8694 (m-80) cc_final: 0.8300 (m-80) REVERT: H 18 ASN cc_start: 0.8130 (OUTLIER) cc_final: 0.7893 (t0) REVERT: H 39 ARG cc_start: 0.8925 (OUTLIER) cc_final: 0.8713 (mmm-85) REVERT: H 111 ASP cc_start: 0.9108 (t0) cc_final: 0.8791 (t0) REVERT: H 122 GLN cc_start: 0.9069 (mt0) cc_final: 0.8207 (mt0) REVERT: H 142 ARG cc_start: 0.9030 (ptt90) cc_final: 0.8821 (ptt-90) REVERT: H 166 TRP cc_start: 0.8856 (p-90) cc_final: 0.8332 (p-90) REVERT: H 184 ASN cc_start: 0.8492 (t0) cc_final: 0.7994 (t0) REVERT: I 53 GLN cc_start: 0.9079 (mt0) cc_final: 0.8586 (mm-40) REVERT: I 68 GLU cc_start: 0.9293 (tp30) cc_final: 0.8783 (tp30) REVERT: I 104 MET cc_start: 0.8238 (mmt) cc_final: 0.7346 (mmt) REVERT: I 106 PHE cc_start: 0.8471 (m-10) cc_final: 0.8043 (m-80) REVERT: I 166 LYS cc_start: 0.9075 (mmtp) cc_final: 0.8753 (mmtt) REVERT: I 177 MET cc_start: 0.8356 (mpp) cc_final: 0.8118 (mpp) REVERT: I 195 ASN cc_start: 0.8419 (t0) cc_final: 0.8056 (t0) REVERT: I 198 LEU cc_start: 0.9425 (mt) cc_final: 0.9207 (mt) REVERT: J 19 ARG cc_start: 0.8851 (ttm170) cc_final: 0.8602 (ttm170) REVERT: J 30 PHE cc_start: 0.8656 (m-80) cc_final: 0.8375 (m-10) REVERT: J 63 MET cc_start: 0.9453 (mmm) cc_final: 0.9202 (mmm) REVERT: J 69 ASN cc_start: 0.9344 (m-40) cc_final: 0.9110 (m-40) REVERT: J 81 GLN cc_start: 0.8494 (mm-40) cc_final: 0.8247 (mm-40) REVERT: J 85 LYS cc_start: 0.9163 (ptmm) cc_final: 0.8802 (ptmm) REVERT: J 94 PHE cc_start: 0.8942 (OUTLIER) cc_final: 0.8630 (m-80) REVERT: J 137 ARG cc_start: 0.8717 (mtp85) cc_final: 0.8315 (mtt180) REVERT: J 161 GLU cc_start: 0.9468 (mm-30) cc_final: 0.9225 (tp30) REVERT: K 1 MET cc_start: 0.7207 (tpp) cc_final: 0.6962 (tpp) REVERT: K 4 TYR cc_start: 0.8534 (m-80) cc_final: 0.7981 (m-80) REVERT: K 5 GLU cc_start: 0.8340 (mt-10) cc_final: 0.6824 (mp0) REVERT: K 11 HIS cc_start: 0.9285 (t70) cc_final: 0.8900 (t-90) REVERT: K 23 GLU cc_start: 0.9391 (mp0) cc_final: 0.9088 (mp0) REVERT: L 43 TYR cc_start: 0.7174 (m-10) cc_final: 0.6850 (m-10) REVERT: L 58 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.6949 (mm) REVERT: L 65 LEU cc_start: 0.9392 (mt) cc_final: 0.9150 (mt) REVERT: L 87 PRO cc_start: 0.3162 (Cg_endo) cc_final: 0.2791 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9309 (m-10) cc_final: 0.8985 (m-10) REVERT: L 135 LYS cc_start: 0.9439 (tptt) cc_final: 0.9106 (mttm) REVERT: M 41 GLU cc_start: 0.9372 (tp30) cc_final: 0.9087 (tm-30) REVERT: M 44 PHE cc_start: 0.9006 (m-80) cc_final: 0.8500 (m-80) REVERT: M 46 GLU cc_start: 0.7852 (pm20) cc_final: 0.7541 (pm20) REVERT: N 5 TYR cc_start: 0.8199 (m-80) cc_final: 0.7681 (m-80) REVERT: P 35 ASP cc_start: 0.9183 (m-30) cc_final: 0.8981 (p0) REVERT: P 82 GLU cc_start: 0.8969 (mp0) cc_final: 0.8197 (mm-30) REVERT: P 86 LYS cc_start: 0.8273 (tttt) cc_final: 0.7952 (ttmt) REVERT: P 104 PHE cc_start: 0.8881 (m-80) cc_final: 0.8076 (m-80) REVERT: Q 103 CYS cc_start: 0.8447 (t) cc_final: 0.8081 (t) REVERT: Q 111 GLN cc_start: 0.8278 (mt0) cc_final: 0.8008 (mt0) REVERT: R 26 LYS cc_start: 0.8829 (tppt) cc_final: 0.8557 (tppt) REVERT: S 75 LYS cc_start: 0.8747 (tppt) cc_final: 0.8208 (tppt) REVERT: S 88 MET cc_start: 0.9566 (mmp) cc_final: 0.8775 (mmm) REVERT: T 27 GLN cc_start: 0.9382 (mt0) cc_final: 0.8995 (mp10) REVERT: T 39 GLN cc_start: 0.9008 (tp40) cc_final: 0.8805 (tp-100) REVERT: T 42 PHE cc_start: 0.8805 (m-10) cc_final: 0.8362 (m-10) REVERT: T 63 ARG cc_start: 0.9269 (mmm160) cc_final: 0.8875 (mmm160) REVERT: T 64 LYS cc_start: 0.9494 (mttm) cc_final: 0.9028 (tppt) REVERT: U 8 ARG cc_start: 0.8182 (tpt-90) cc_final: 0.6954 (ttt180) REVERT: U 17 TYR cc_start: 0.9241 (m-80) cc_final: 0.8508 (m-80) REVERT: U 32 PHE cc_start: 0.8411 (p90) cc_final: 0.7238 (p90) REVERT: U 34 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.8036 (pp20) REVERT: U 63 GLN cc_start: 0.8823 (mm-40) cc_final: 0.8599 (mm-40) REVERT: V 30 HIS cc_start: 0.8865 (t70) cc_final: 0.8412 (t-90) REVERT: V 39 ARG cc_start: 0.8521 (tpp80) cc_final: 0.8250 (tpp80) REVERT: V 68 LYS cc_start: 0.9014 (ttpt) cc_final: 0.8393 (tppt) REVERT: V 80 LYS cc_start: 0.8615 (mmtt) cc_final: 0.8171 (tppt) REVERT: W 23 LYS cc_start: 0.6642 (ttpt) cc_final: 0.6314 (ttpt) REVERT: Y 14 GLU cc_start: 0.9447 (tm-30) cc_final: 0.9205 (tm-30) REVERT: Y 23 ARG cc_start: 0.9287 (mmm160) cc_final: 0.8930 (mmm160) REVERT: Y 28 ARG cc_start: 0.9444 (tpp80) cc_final: 0.8761 (mmm-85) REVERT: Y 47 GLN cc_start: 0.9177 (tp40) cc_final: 0.8942 (tp-100) REVERT: Y 60 GLN cc_start: 0.9056 (mm-40) cc_final: 0.8728 (mp10) REVERT: Z 12 ASP cc_start: 0.7191 (m-30) cc_final: 0.6725 (m-30) REVERT: Z 43 GLU cc_start: 0.9312 (mt-10) cc_final: 0.9061 (mt-10) REVERT: 8 39 LEU cc_start: 0.7019 (tp) cc_final: 0.6682 (tt) REVERT: 8 52 TYR cc_start: 0.7509 (OUTLIER) cc_final: 0.6245 (m-10) REVERT: 8 116 GLU cc_start: 0.9203 (mt-10) cc_final: 0.8752 (mt-10) outliers start: 404 outliers final: 321 residues processed: 1981 average time/residue: 1.3112 time to fit residues: 4512.2305 Evaluate side-chains 2064 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1727 time to evaluate : 6.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 42 ASN Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 55 SER Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 88 ARG Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain d residue 200 LEU Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 22 LYS Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 35 MET Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 93 ASN Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 52 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 117 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain o residue 116 GLN Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 60 VAL 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 99 LEU Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 61 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 94 LEU Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 37 THR 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 65 ASP Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 24 LYS Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 15 PHE Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 113 LEU Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 85 LYS Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 121 SER Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 163 GLN Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 65 PHE Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain O residue 11 LYS Chi-restraints excluded: chain O residue 13 PHE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain Q residue 119 LYS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain U residue 16 PHE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 32 THR Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 20 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 125 LYS Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 984 optimal weight: 5.9990 chunk 115 optimal weight: 30.0000 chunk 581 optimal weight: 10.0000 chunk 745 optimal weight: 10.0000 chunk 577 optimal weight: 20.0000 chunk 859 optimal weight: 5.9990 chunk 569 optimal weight: 50.0000 chunk 1016 optimal weight: 10.0000 chunk 636 optimal weight: 9.9990 chunk 619 optimal weight: 10.0000 chunk 469 optimal weight: 30.0000 overall best weight: 8.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN n 23 ASN ** o 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 12 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 46 ASN ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 36 GLN ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 130 ASN K 11 HIS ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 74 GLN Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 47 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.4266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.138 160483 Z= 0.377 Angle : 0.728 13.638 239736 Z= 0.372 Chirality : 0.040 0.313 30614 Planarity : 0.006 0.116 13088 Dihedral : 23.523 179.598 79453 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 27.31 Ramachandran Plot: Outliers : 0.25 % Allowed : 10.69 % Favored : 89.07 % Rotamer: Outliers : 7.95 % Allowed : 27.63 % Favored : 64.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 6036 helix: -0.76 (0.12), residues: 1838 sheet: -1.61 (0.16), residues: 950 loop : -2.46 (0.10), residues: 3248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP x 38 HIS 0.014 0.001 HIS Q 95 PHE 0.039 0.002 PHE m 68 TYR 0.031 0.002 TYR q 24 ARG 0.032 0.001 ARG H 135 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2188 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 1790 time to evaluate : 6.235 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: b 78 GLU cc_start: 0.9144 (tm-30) cc_final: 0.8593 (tm-30) REVERT: b 83 ASP cc_start: 0.9460 (t0) cc_final: 0.9140 (t0) REVERT: b 97 ASP cc_start: 0.7610 (p0) cc_final: 0.6999 (p0) REVERT: b 145 MET cc_start: 0.8984 (mmt) cc_final: 0.8495 (mmt) REVERT: b 184 GLU cc_start: 0.8535 (pm20) cc_final: 0.8305 (pm20) REVERT: b 193 GLU cc_start: 0.8935 (mp0) cc_final: 0.8720 (mp0) REVERT: b 224 MET cc_start: 0.9072 (mmt) cc_final: 0.8691 (mmt) REVERT: b 241 LYS cc_start: 0.8529 (tptt) cc_final: 0.8145 (tppt) REVERT: b 250 GLN cc_start: 0.9032 (tm-30) cc_final: 0.8296 (tm-30) REVERT: b 255 LYS cc_start: 0.9209 (mmtp) cc_final: 0.9009 (mmtp) REVERT: b 268 ARG cc_start: 0.8841 (tpt170) cc_final: 0.8479 (mmm-85) REVERT: c 74 GLU cc_start: 0.8171 (tt0) cc_final: 0.7823 (tt0) REVERT: c 88 GLU cc_start: 0.8949 (mp0) cc_final: 0.8498 (mp0) REVERT: c 100 LEU cc_start: 0.9623 (mt) cc_final: 0.9412 (mm) REVERT: c 103 ASP cc_start: 0.9036 (m-30) cc_final: 0.8830 (p0) REVERT: c 149 ASN cc_start: 0.8857 (t0) cc_final: 0.8234 (t0) REVERT: c 168 GLU cc_start: 0.8905 (tp30) cc_final: 0.8677 (tp30) REVERT: c 208 LYS cc_start: 0.8760 (tptp) cc_final: 0.8387 (tppt) REVERT: d 24 ASN cc_start: 0.8954 (t0) cc_final: 0.8460 (t0) REVERT: d 58 LYS cc_start: 0.9398 (ttpt) cc_final: 0.9066 (tttt) REVERT: d 97 ASN cc_start: 0.9188 (m-40) cc_final: 0.8727 (m-40) REVERT: d 115 GLN cc_start: 0.8524 (mm110) cc_final: 0.7828 (tm-30) REVERT: d 136 GLN cc_start: 0.9376 (tp-100) cc_final: 0.9108 (tp40) REVERT: d 199 MET cc_start: 0.8789 (ptt) cc_final: 0.8543 (tpt) REVERT: e 19 PHE cc_start: 0.9196 (m-80) cc_final: 0.8835 (m-80) REVERT: e 121 PHE cc_start: 0.7777 (OUTLIER) cc_final: 0.6752 (m-10) REVERT: e 137 PHE cc_start: 0.8743 (m-80) cc_final: 0.8140 (m-10) REVERT: e 174 PHE cc_start: 0.8396 (OUTLIER) cc_final: 0.7993 (m-80) REVERT: f 85 LYS cc_start: 0.8509 (mttt) cc_final: 0.8240 (ttmt) REVERT: f 110 HIS cc_start: 0.8899 (p-80) cc_final: 0.8661 (p90) REVERT: f 129 GLU cc_start: 0.7816 (tm-30) cc_final: 0.7539 (tm-30) REVERT: f 142 GLN cc_start: 0.8652 (tp-100) cc_final: 0.8149 (tp-100) REVERT: f 154 GLU cc_start: 0.9176 (tp30) cc_final: 0.8844 (tm-30) REVERT: f 176 LYS cc_start: 0.3196 (mptt) cc_final: 0.0718 (pttt) REVERT: i 116 MET cc_start: 0.4020 (ttt) cc_final: 0.3695 (ttt) REVERT: j 1 MET cc_start: 0.8638 (mmt) cc_final: 0.7745 (ppp) REVERT: j 13 ARG cc_start: 0.8455 (mtt90) cc_final: 0.7592 (mtt-85) REVERT: j 36 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9394 (mm) REVERT: j 49 ASP cc_start: 0.8462 (p0) cc_final: 0.7134 (p0) REVERT: j 53 TYR cc_start: 0.9101 (m-80) cc_final: 0.8684 (m-80) REVERT: j 55 ILE cc_start: 0.9359 (mt) cc_final: 0.9108 (tt) REVERT: j 67 ASN cc_start: 0.8331 (t0) cc_final: 0.8115 (t0) REVERT: j 91 GLU cc_start: 0.9032 (mt-10) cc_final: 0.8567 (mt-10) REVERT: j 92 MET cc_start: 0.9608 (tpp) cc_final: 0.9149 (mmm) REVERT: j 108 MET cc_start: 0.9269 (mtt) cc_final: 0.8897 (mtm) REVERT: j 136 GLN cc_start: 0.8880 (mp10) cc_final: 0.8614 (mp10) REVERT: k 17 ARG cc_start: 0.8680 (mmm-85) cc_final: 0.7584 (tpp80) REVERT: k 32 TYR cc_start: 0.8966 (m-80) cc_final: 0.8719 (m-80) REVERT: k 53 LYS cc_start: 0.9048 (mtmm) cc_final: 0.8723 (mtmm) REVERT: k 66 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8885 (ttpt) REVERT: k 111 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8565 (mmmt) REVERT: l 55 MET cc_start: 0.9044 (tpp) cc_final: 0.8466 (tpp) REVERT: l 115 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7525 (tm-30) REVERT: l 143 GLU cc_start: 0.8433 (mp0) cc_final: 0.8151 (mp0) REVERT: m 6 ARG cc_start: 0.8943 (ttt-90) cc_final: 0.8345 (tpt90) REVERT: m 7 THR cc_start: 0.8944 (p) cc_final: 0.8651 (t) REVERT: m 22 GLN cc_start: 0.8890 (tp40) cc_final: 0.8631 (tp40) REVERT: m 31 PHE cc_start: 0.8754 (m-80) cc_final: 0.8254 (m-10) REVERT: m 47 GLU cc_start: 0.8859 (tp30) cc_final: 0.8471 (tp30) REVERT: m 104 GLU cc_start: 0.7908 (tt0) cc_final: 0.7514 (tt0) REVERT: m 105 MET cc_start: 0.9211 (mmm) cc_final: 0.8688 (mmm) REVERT: m 111 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8508 (tm-30) REVERT: n 53 THR cc_start: 0.9189 (m) cc_final: 0.8975 (p) REVERT: n 78 LYS cc_start: 0.9164 (tppp) cc_final: 0.8828 (tptt) REVERT: o 7 ARG cc_start: 0.9361 (ttp-110) cc_final: 0.9020 (ttp-110) REVERT: o 68 LYS cc_start: 0.9111 (mttt) cc_final: 0.8821 (mmmm) REVERT: o 76 LYS cc_start: 0.9463 (ttmt) cc_final: 0.9010 (tmmt) REVERT: o 80 GLU cc_start: 0.9485 (mt-10) cc_final: 0.9011 (mt-10) REVERT: o 84 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8879 (mm-30) REVERT: p 23 ASP cc_start: 0.9246 (m-30) cc_final: 0.8843 (m-30) REVERT: p 87 ARG cc_start: 0.8684 (mtm110) cc_final: 0.8367 (mtm110) REVERT: q 10 ARG cc_start: 0.8842 (ttm110) cc_final: 0.8290 (tpp80) REVERT: q 19 GLN cc_start: 0.9118 (mt0) cc_final: 0.8785 (mp10) REVERT: q 60 TRP cc_start: 0.9563 (m-10) cc_final: 0.8739 (m-90) REVERT: q 88 GLU cc_start: 0.7974 (mp0) cc_final: 0.7765 (mp0) REVERT: q 110 GLU cc_start: 0.9355 (mm-30) cc_final: 0.9046 (mp0) REVERT: r 6 GLN cc_start: 0.9233 (tt0) cc_final: 0.8864 (tm-30) REVERT: r 19 THR cc_start: 0.9199 (OUTLIER) cc_final: 0.8961 (t) REVERT: r 37 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8651 (pm20) REVERT: s 36 LEU cc_start: 0.9719 (mt) cc_final: 0.9251 (mt) REVERT: s 48 LYS cc_start: 0.9544 (tttm) cc_final: 0.9146 (ttmm) REVERT: s 52 GLU cc_start: 0.8301 (tt0) cc_final: 0.7893 (tp30) REVERT: s 97 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9252 (tt) REVERT: t 54 GLU cc_start: 0.8941 (mp0) cc_final: 0.8165 (pm20) REVERT: t 69 ARG cc_start: 0.8991 (ttm110) cc_final: 0.8487 (ttm110) REVERT: t 73 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7128 (pmt-80) REVERT: t 87 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8185 (mt) REVERT: u 65 GLN cc_start: 0.8821 (mm110) cc_final: 0.8560 (mm110) REVERT: u 68 ASN cc_start: 0.8631 (m110) cc_final: 0.8208 (m-40) REVERT: v 1 MET cc_start: 0.7561 (ttp) cc_final: 0.7269 (ttp) REVERT: v 24 ASN cc_start: 0.9356 (m110) cc_final: 0.9027 (p0) REVERT: v 43 ASP cc_start: 0.8377 (t70) cc_final: 0.7735 (t70) REVERT: v 46 LYS cc_start: 0.9256 (mptt) cc_final: 0.9003 (mmtm) REVERT: v 87 GLN cc_start: 0.9043 (mm-40) cc_final: 0.8792 (mm-40) REVERT: w 7 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7760 (ptt-90) REVERT: w 10 ARG cc_start: 0.7833 (mtm-85) cc_final: 0.6964 (mtt180) REVERT: w 16 ARG cc_start: 0.9128 (mmt-90) cc_final: 0.8823 (mmt-90) REVERT: w 22 PHE cc_start: 0.9198 (m-80) cc_final: 0.8813 (m-80) REVERT: w 25 GLU cc_start: 0.8600 (tp30) cc_final: 0.8282 (tp30) REVERT: w 73 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8113 (mtp180) REVERT: x 31 ASN cc_start: 0.9192 (t0) cc_final: 0.8959 (t0) REVERT: x 35 HIS cc_start: 0.8304 (t-90) cc_final: 0.7778 (t-170) REVERT: x 36 ARG cc_start: 0.8735 (ttp80) cc_final: 0.7939 (ttt-90) REVERT: x 45 PHE cc_start: 0.8246 (m-80) cc_final: 0.7393 (m-80) REVERT: x 49 ARG cc_start: 0.8372 (ttt90) cc_final: 0.8142 (ttt90) REVERT: y 17 GLU cc_start: 0.9223 (pp20) cc_final: 0.9022 (pp20) REVERT: y 29 ARG cc_start: 0.9202 (ttp-170) cc_final: 0.8896 (ttm110) REVERT: y 59 GLU cc_start: 0.9279 (mm-30) cc_final: 0.8817 (tm-30) REVERT: y 60 LYS cc_start: 0.9562 (mmmm) cc_final: 0.9047 (ttpt) REVERT: z 5 LYS cc_start: 0.9111 (mmmt) cc_final: 0.8829 (tppt) REVERT: z 30 ARG cc_start: 0.8754 (mpp80) cc_final: 0.8300 (mtm-85) REVERT: B 12 ARG cc_start: 0.9444 (ttp80) cc_final: 0.9168 (ttp-170) REVERT: B 19 ASP cc_start: 0.7985 (m-30) cc_final: 0.7695 (m-30) REVERT: B 54 ILE cc_start: 0.9224 (mm) cc_final: 0.8848 (pt) REVERT: C 6 GLU cc_start: 0.8373 (tm-30) cc_final: 0.8061 (tm-30) REVERT: C 26 LYS cc_start: 0.9459 (pptt) cc_final: 0.8535 (pptt) REVERT: C 27 ARG cc_start: 0.8945 (tpp80) cc_final: 0.8452 (tpp80) REVERT: C 48 TYR cc_start: 0.9041 (m-80) cc_final: 0.8450 (m-80) REVERT: D 28 ARG cc_start: 0.9032 (mtp85) cc_final: 0.8615 (mtp85) REVERT: D 35 ARG cc_start: 0.9066 (mtt-85) cc_final: 0.8671 (mtt-85) REVERT: D 44 VAL cc_start: 0.9452 (m) cc_final: 0.9246 (p) REVERT: F 1 MET cc_start: 0.8111 (ptp) cc_final: 0.7804 (ptp) REVERT: F 4 ARG cc_start: 0.8872 (ptp-170) cc_final: 0.8393 (ptp-110) REVERT: F 12 ARG cc_start: 0.9009 (OUTLIER) cc_final: 0.8796 (mmp80) REVERT: F 24 ARG cc_start: 0.8057 (mtt-85) cc_final: 0.7533 (mtt-85) REVERT: F 32 LYS cc_start: 0.9031 (ptpt) cc_final: 0.8375 (tptp) REVERT: F 34 LYS cc_start: 0.8952 (ttpt) cc_final: 0.8569 (ttpt) REVERT: F 36 ARG cc_start: 0.8551 (ttt-90) cc_final: 0.8201 (ttt-90) REVERT: G 18 GLN cc_start: 0.9031 (tt0) cc_final: 0.8410 (mp10) REVERT: G 22 TRP cc_start: 0.7360 (p-90) cc_final: 0.6646 (p-90) REVERT: G 35 ASN cc_start: 0.9117 (t0) cc_final: 0.8874 (p0) REVERT: G 38 HIS cc_start: 0.8498 (m90) cc_final: 0.7628 (m-70) REVERT: G 68 PHE cc_start: 0.7809 (m-80) cc_final: 0.7423 (m-80) REVERT: G 77 GLU cc_start: 0.9432 (mm-30) cc_final: 0.9181 (pm20) REVERT: G 90 PHE cc_start: 0.7813 (p90) cc_final: 0.7366 (p90) REVERT: H 39 ARG cc_start: 0.8888 (OUTLIER) cc_final: 0.8646 (mmm-85) REVERT: H 111 ASP cc_start: 0.9143 (t0) cc_final: 0.8835 (t0) REVERT: H 166 TRP cc_start: 0.8876 (p-90) cc_final: 0.8333 (p-90) REVERT: H 184 ASN cc_start: 0.8461 (t0) cc_final: 0.8015 (t0) REVERT: I 53 GLN cc_start: 0.9087 (mt0) cc_final: 0.8566 (mm-40) REVERT: I 68 GLU cc_start: 0.9246 (tp30) cc_final: 0.8799 (tp30) REVERT: I 104 MET cc_start: 0.8220 (mmt) cc_final: 0.7417 (mmt) REVERT: I 106 PHE cc_start: 0.8527 (m-10) cc_final: 0.8210 (m-10) REVERT: I 166 LYS cc_start: 0.9059 (mmtp) cc_final: 0.8733 (mmtt) REVERT: I 187 ARG cc_start: 0.8785 (mmm160) cc_final: 0.8401 (mmm160) REVERT: I 195 ASN cc_start: 0.8397 (t0) cc_final: 0.7971 (t0) REVERT: J 19 ARG cc_start: 0.8816 (ttm170) cc_final: 0.8540 (ttm170) REVERT: J 30 PHE cc_start: 0.8665 (m-80) cc_final: 0.8361 (m-10) REVERT: J 63 MET cc_start: 0.9441 (mmm) cc_final: 0.9167 (mmm) REVERT: J 69 ASN cc_start: 0.9324 (m-40) cc_final: 0.9076 (m-40) REVERT: J 81 GLN cc_start: 0.8533 (mm-40) cc_final: 0.8318 (mm-40) REVERT: J 85 LYS cc_start: 0.9118 (ptmm) cc_final: 0.8758 (ptmm) REVERT: J 94 PHE cc_start: 0.8943 (OUTLIER) cc_final: 0.8648 (m-80) REVERT: J 137 ARG cc_start: 0.8729 (mtp85) cc_final: 0.8354 (mtt180) REVERT: J 144 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9161 (tm-30) REVERT: J 161 GLU cc_start: 0.9472 (mm-30) cc_final: 0.9227 (tp30) REVERT: K 1 MET cc_start: 0.7413 (tpp) cc_final: 0.7195 (tpp) REVERT: K 4 TYR cc_start: 0.8379 (m-80) cc_final: 0.7834 (m-80) REVERT: K 5 GLU cc_start: 0.8418 (mt-10) cc_final: 0.6944 (mp0) REVERT: K 11 HIS cc_start: 0.9221 (t-90) cc_final: 0.8828 (t-90) REVERT: K 23 GLU cc_start: 0.9425 (mp0) cc_final: 0.9153 (mp0) REVERT: K 53 LYS cc_start: 0.7532 (mmtt) cc_final: 0.7325 (mmtt) REVERT: L 58 LEU cc_start: 0.7172 (OUTLIER) cc_final: 0.6913 (mm) REVERT: L 65 LEU cc_start: 0.9440 (mt) cc_final: 0.9200 (mt) REVERT: L 87 PRO cc_start: 0.3139 (Cg_endo) cc_final: 0.2793 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9307 (m-10) cc_final: 0.9072 (m-10) REVERT: M 41 GLU cc_start: 0.9378 (tp30) cc_final: 0.9130 (tm-30) REVERT: M 44 PHE cc_start: 0.9010 (m-80) cc_final: 0.8480 (m-80) REVERT: M 46 GLU cc_start: 0.7889 (pm20) cc_final: 0.7566 (pm20) REVERT: N 5 TYR cc_start: 0.8174 (m-80) cc_final: 0.7687 (m-80) REVERT: P 79 LYS cc_start: 0.9209 (pptt) cc_final: 0.8941 (mmmt) REVERT: P 82 GLU cc_start: 0.8784 (mp0) cc_final: 0.8232 (mm-30) REVERT: P 86 LYS cc_start: 0.8300 (tttt) cc_final: 0.8035 (ttmt) REVERT: P 104 PHE cc_start: 0.8564 (m-80) cc_final: 0.8295 (m-80) REVERT: Q 61 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7645 (mm-30) REVERT: Q 103 CYS cc_start: 0.8463 (t) cc_final: 0.8091 (t) REVERT: Q 116 TYR cc_start: 0.8867 (m-10) cc_final: 0.8540 (m-10) REVERT: R 26 LYS cc_start: 0.8790 (tppt) cc_final: 0.8470 (tppt) REVERT: S 75 LYS cc_start: 0.8762 (tppt) cc_final: 0.8296 (tppt) REVERT: S 88 MET cc_start: 0.9585 (mmp) cc_final: 0.9293 (mmp) REVERT: T 63 ARG cc_start: 0.9273 (mmm160) cc_final: 0.8634 (tpm170) REVERT: T 64 LYS cc_start: 0.9516 (mttm) cc_final: 0.9034 (tppt) REVERT: U 1 MET cc_start: 0.6911 (mmm) cc_final: 0.6310 (mmm) REVERT: U 17 TYR cc_start: 0.9230 (m-80) cc_final: 0.8507 (m-80) REVERT: U 32 PHE cc_start: 0.8405 (p90) cc_final: 0.7206 (p90) REVERT: U 34 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.7968 (pp20) REVERT: V 30 HIS cc_start: 0.8903 (t70) cc_final: 0.8403 (t-90) REVERT: V 39 ARG cc_start: 0.8560 (tpp80) cc_final: 0.8190 (tpp80) REVERT: V 68 LYS cc_start: 0.8994 (ttpt) cc_final: 0.8350 (tppt) REVERT: V 80 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8132 (tppt) REVERT: W 49 LYS cc_start: 0.7182 (mmmt) cc_final: 0.6810 (mmtt) REVERT: Y 14 GLU cc_start: 0.9467 (tm-30) cc_final: 0.9230 (tm-30) REVERT: Y 23 ARG cc_start: 0.9267 (mmm160) cc_final: 0.8950 (mmm160) REVERT: Y 24 ARG cc_start: 0.9456 (mtt90) cc_final: 0.8971 (mtt90) REVERT: Y 28 ARG cc_start: 0.9438 (tpp80) cc_final: 0.8745 (mmm-85) REVERT: Y 58 ASP cc_start: 0.8853 (m-30) cc_final: 0.8613 (m-30) REVERT: Y 60 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8785 (mp10) REVERT: Y 77 ASN cc_start: 0.9189 (m-40) cc_final: 0.8711 (p0) REVERT: Z 12 ASP cc_start: 0.7214 (m-30) cc_final: 0.6803 (m-30) REVERT: Z 23 GLU cc_start: 0.5967 (pm20) cc_final: 0.5684 (pm20) REVERT: Z 43 GLU cc_start: 0.9316 (mt-10) cc_final: 0.9089 (mt-10) REVERT: Z 53 LYS cc_start: 0.9218 (pptt) cc_final: 0.8993 (pptt) REVERT: 8 39 LEU cc_start: 0.7067 (tp) cc_final: 0.6792 (tt) REVERT: 8 52 TYR cc_start: 0.7618 (OUTLIER) cc_final: 0.6438 (m-10) REVERT: 8 72 ILE cc_start: 0.9278 (mm) cc_final: 0.9047 (mp) REVERT: 8 77 TYR cc_start: 0.7597 (m-10) cc_final: 0.7370 (m-10) outliers start: 398 outliers final: 324 residues processed: 1958 average time/residue: 1.3926 time to fit residues: 4781.2227 Evaluate side-chains 2063 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1723 time to evaluate : 6.140 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain c residue 207 VAL Chi-restraints excluded: chain d residue 55 SER Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 25 MET Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 93 ASN Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 44 TYR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 5 SER Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 60 VAL 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 99 LEU Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 28 SER 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 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 97 LEU Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 73 ARG Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 7 ARG Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 24 LYS Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 12 ARG Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 96 LEU Chi-restraints excluded: chain G residue 113 LEU Chi-restraints excluded: chain G residue 119 GLN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 46 LEU Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 79 ARG Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 8 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain O residue 11 LYS Chi-restraints excluded: chain O residue 13 PHE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 76 TYR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain Q residue 119 LYS Chi-restraints excluded: chain R residue 13 HIS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 69 ASN Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 20 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 125 LYS Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 629 optimal weight: 30.0000 chunk 406 optimal weight: 0.5980 chunk 607 optimal weight: 20.0000 chunk 306 optimal weight: 0.9990 chunk 199 optimal weight: 0.9980 chunk 196 optimal weight: 2.9990 chunk 646 optimal weight: 20.0000 chunk 692 optimal weight: 40.0000 chunk 502 optimal weight: 10.0000 chunk 94 optimal weight: 30.0000 chunk 799 optimal weight: 10.0000 overall best weight: 3.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** n 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN p 9 GLN q 36 GLN q 43 GLN v 12 GLN v 44 HIS ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 46 ASN x 15 ASN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN F 35 GLN G 14 HIS ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 130 ASN I 163 GLN J 147 ASN ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** 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 27 ASN Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN S 59 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.4256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 160483 Z= 0.187 Angle : 0.623 15.338 239736 Z= 0.317 Chirality : 0.035 0.359 30614 Planarity : 0.005 0.092 13088 Dihedral : 23.436 178.497 79453 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 19.81 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.29 % Favored : 90.49 % Rotamer: Outliers : 5.87 % Allowed : 29.93 % Favored : 64.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % 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: -2.33 (0.10), residues: 6036 helix: -0.48 (0.12), residues: 1829 sheet: -1.38 (0.17), residues: 910 loop : -2.28 (0.10), residues: 3297 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP G 103 HIS 0.024 0.001 HIS Q 95 PHE 0.027 0.002 PHE Y 50 TYR 0.030 0.002 TYR I 75 ARG 0.016 0.001 ARG N 11 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2148 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1854 time to evaluate : 6.297 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 78 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8540 (tm-30) REVERT: b 115 ILE cc_start: 0.9652 (pt) cc_final: 0.9372 (mm) REVERT: b 144 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7892 (mt-10) REVERT: b 145 MET cc_start: 0.9058 (mmt) cc_final: 0.8744 (mmt) REVERT: b 176 ARG cc_start: 0.9344 (tpt90) cc_final: 0.8902 (mmm-85) REVERT: b 184 GLU cc_start: 0.8510 (pm20) cc_final: 0.8250 (pm20) REVERT: b 224 MET cc_start: 0.8941 (mmt) cc_final: 0.8621 (mmt) REVERT: b 241 LYS cc_start: 0.8460 (tptt) cc_final: 0.8114 (tppt) REVERT: b 250 GLN cc_start: 0.8983 (tm-30) cc_final: 0.8268 (tm-30) REVERT: b 252 LYS cc_start: 0.9112 (mmmt) cc_final: 0.8894 (ttmt) REVERT: b 255 LYS cc_start: 0.9157 (mmtp) cc_final: 0.8921 (mttt) REVERT: b 268 ARG cc_start: 0.8781 (tpt170) cc_final: 0.8435 (mmm-85) REVERT: c 28 GLU cc_start: 0.8159 (pp20) cc_final: 0.7605 (pp20) REVERT: c 30 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8657 (mm-30) REVERT: c 74 GLU cc_start: 0.8194 (tt0) cc_final: 0.7837 (tt0) REVERT: c 88 GLU cc_start: 0.9010 (mp0) cc_final: 0.8698 (mp0) REVERT: c 130 GLN cc_start: 0.8923 (mt0) cc_final: 0.8561 (mt0) REVERT: c 149 ASN cc_start: 0.8657 (t0) cc_final: 0.7856 (t0) REVERT: c 168 GLU cc_start: 0.8875 (tp30) cc_final: 0.8560 (tp30) REVERT: c 169 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.8272 (ptm-80) REVERT: c 185 ASN cc_start: 0.9222 (m-40) cc_final: 0.8729 (t0) REVERT: c 208 LYS cc_start: 0.8624 (tptp) cc_final: 0.8275 (tppt) REVERT: d 24 ASN cc_start: 0.8881 (t0) cc_final: 0.8617 (t0) REVERT: d 58 LYS cc_start: 0.9304 (ttpt) cc_final: 0.8567 (tttt) REVERT: d 62 GLN cc_start: 0.8962 (tp-100) cc_final: 0.8617 (tp40) REVERT: d 97 ASN cc_start: 0.9082 (m-40) cc_final: 0.8728 (m-40) REVERT: d 115 GLN cc_start: 0.8468 (mm110) cc_final: 0.7740 (tm-30) REVERT: d 136 GLN cc_start: 0.9383 (tp-100) cc_final: 0.9093 (tp40) REVERT: d 157 LEU cc_start: 0.9635 (tp) cc_final: 0.9425 (tt) REVERT: e 19 PHE cc_start: 0.9112 (m-80) cc_final: 0.8881 (m-80) REVERT: e 121 PHE cc_start: 0.7649 (OUTLIER) cc_final: 0.6742 (m-10) REVERT: e 137 PHE cc_start: 0.8722 (m-80) cc_final: 0.8145 (m-10) REVERT: e 174 PHE cc_start: 0.8369 (m-10) cc_final: 0.7901 (m-10) REVERT: f 85 LYS cc_start: 0.8517 (mttt) cc_final: 0.8238 (ttmt) REVERT: f 129 GLU cc_start: 0.7830 (tm-30) cc_final: 0.7512 (tm-30) REVERT: f 142 GLN cc_start: 0.8727 (tp40) cc_final: 0.8271 (tp-100) REVERT: f 154 GLU cc_start: 0.9187 (tp30) cc_final: 0.8985 (tm-30) REVERT: f 176 LYS cc_start: 0.2915 (mptt) cc_final: 0.0509 (pttt) REVERT: i 116 MET cc_start: 0.3359 (ttt) cc_final: 0.2865 (ttt) REVERT: j 1 MET cc_start: 0.8617 (mmt) cc_final: 0.7824 (ppp) REVERT: j 25 LEU cc_start: 0.9399 (tp) cc_final: 0.9151 (tt) REVERT: j 49 ASP cc_start: 0.8390 (p0) cc_final: 0.7984 (p0) REVERT: j 52 ASP cc_start: 0.8385 (m-30) cc_final: 0.8171 (m-30) REVERT: j 55 ILE cc_start: 0.9355 (mt) cc_final: 0.9153 (tt) REVERT: j 67 ASN cc_start: 0.8294 (t0) cc_final: 0.8069 (t0) REVERT: j 92 MET cc_start: 0.9618 (tpp) cc_final: 0.9197 (mmm) REVERT: j 98 GLU cc_start: 0.8773 (pm20) cc_final: 0.8569 (pm20) REVERT: j 108 MET cc_start: 0.9152 (mtt) cc_final: 0.8937 (mtm) REVERT: j 136 GLN cc_start: 0.8863 (mp10) cc_final: 0.8575 (mp10) REVERT: k 32 TYR cc_start: 0.8868 (m-80) cc_final: 0.8632 (m-80) REVERT: k 53 LYS cc_start: 0.9037 (mtmm) cc_final: 0.8697 (mtmm) REVERT: k 66 LYS cc_start: 0.9117 (OUTLIER) cc_final: 0.8869 (ttpt) REVERT: k 111 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8425 (mmmt) REVERT: l 55 MET cc_start: 0.8963 (tpp) cc_final: 0.8360 (tpp) REVERT: l 69 ARG cc_start: 0.7783 (ptt180) cc_final: 0.7459 (ptt180) REVERT: l 96 LYS cc_start: 0.9169 (mtmt) cc_final: 0.8562 (mttm) REVERT: l 115 GLU cc_start: 0.8190 (tm-30) cc_final: 0.7478 (tm-30) REVERT: l 143 GLU cc_start: 0.8336 (mp0) cc_final: 0.8125 (mp0) REVERT: m 6 ARG cc_start: 0.8878 (ttt-90) cc_final: 0.8359 (tpt90) REVERT: m 7 THR cc_start: 0.8904 (p) cc_final: 0.8596 (t) REVERT: m 31 PHE cc_start: 0.8670 (m-80) cc_final: 0.8209 (m-80) REVERT: m 47 GLU cc_start: 0.8904 (tp30) cc_final: 0.8522 (tp30) REVERT: m 111 GLU cc_start: 0.8847 (tm-30) cc_final: 0.8526 (tm-30) REVERT: n 40 LYS cc_start: 0.9272 (mtmm) cc_final: 0.9071 (mttp) REVERT: n 45 ARG cc_start: 0.9282 (mtm-85) cc_final: 0.9028 (mtm-85) REVERT: n 78 LYS cc_start: 0.9264 (tppp) cc_final: 0.8981 (tptp) REVERT: o 68 LYS cc_start: 0.8987 (mttt) cc_final: 0.8575 (mmmm) REVERT: o 76 LYS cc_start: 0.9443 (ttmt) cc_final: 0.8954 (tmmt) REVERT: o 80 GLU cc_start: 0.9467 (mt-10) cc_final: 0.9157 (mt-10) REVERT: o 92 PHE cc_start: 0.9037 (t80) cc_final: 0.8829 (t80) REVERT: p 23 ASP cc_start: 0.9165 (m-30) cc_final: 0.8817 (m-30) REVERT: p 87 ARG cc_start: 0.8705 (mtm110) cc_final: 0.8383 (mtm110) REVERT: q 10 ARG cc_start: 0.8825 (ttm110) cc_final: 0.8601 (mtp-110) REVERT: q 19 GLN cc_start: 0.9085 (mt0) cc_final: 0.8726 (mp10) REVERT: q 58 GLN cc_start: 0.9060 (pt0) cc_final: 0.8816 (mt0) REVERT: q 60 TRP cc_start: 0.9542 (m-10) cc_final: 0.8735 (m-90) REVERT: q 88 GLU cc_start: 0.7966 (mp0) cc_final: 0.7753 (mp0) REVERT: r 6 GLN cc_start: 0.9228 (tt0) cc_final: 0.8800 (tm-30) REVERT: s 48 LYS cc_start: 0.9532 (tttm) cc_final: 0.9138 (ttmm) REVERT: s 52 GLU cc_start: 0.8227 (tt0) cc_final: 0.7844 (tp30) REVERT: t 54 GLU cc_start: 0.8874 (mp0) cc_final: 0.8502 (mp0) REVERT: t 64 LYS cc_start: 0.9381 (mmmm) cc_final: 0.9097 (mmtm) REVERT: t 69 ARG cc_start: 0.8961 (ttm110) cc_final: 0.8287 (ttm-80) REVERT: t 77 ARG cc_start: 0.8003 (tpp80) cc_final: 0.7715 (tpp80) REVERT: t 79 ASP cc_start: 0.8478 (t70) cc_final: 0.8155 (t70) REVERT: u 21 ARG cc_start: 0.9128 (mmm-85) cc_final: 0.8641 (mmm-85) REVERT: u 68 ASN cc_start: 0.8567 (m110) cc_final: 0.8202 (m-40) REVERT: v 24 ASN cc_start: 0.9348 (m110) cc_final: 0.9077 (p0) REVERT: v 42 LEU cc_start: 0.8951 (pt) cc_final: 0.8663 (pp) REVERT: v 45 ASP cc_start: 0.9180 (t0) cc_final: 0.8648 (t0) REVERT: v 75 GLN cc_start: 0.9431 (tp-100) cc_final: 0.9014 (tp40) REVERT: w 10 ARG cc_start: 0.7610 (mtm-85) cc_final: 0.6828 (mtt180) REVERT: w 16 ARG cc_start: 0.9092 (mmt-90) cc_final: 0.8793 (mmt-90) REVERT: w 22 PHE cc_start: 0.9048 (m-80) cc_final: 0.8643 (m-80) REVERT: w 25 GLU cc_start: 0.8531 (tp30) cc_final: 0.8329 (tp30) REVERT: w 40 LYS cc_start: 0.9305 (tppp) cc_final: 0.8976 (mmtm) REVERT: w 60 ASP cc_start: 0.7629 (m-30) cc_final: 0.7319 (m-30) REVERT: x 15 ASN cc_start: 0.8954 (OUTLIER) cc_final: 0.8598 (p0) REVERT: x 31 ASN cc_start: 0.9135 (t0) cc_final: 0.8828 (t0) REVERT: x 35 HIS cc_start: 0.8025 (t-90) cc_final: 0.7645 (t-170) REVERT: x 36 ARG cc_start: 0.8639 (ttp80) cc_final: 0.7924 (ttp80) REVERT: x 45 PHE cc_start: 0.8184 (m-80) cc_final: 0.7665 (m-80) REVERT: y 13 GLU cc_start: 0.8970 (pp20) cc_final: 0.8652 (pp20) REVERT: y 17 GLU cc_start: 0.9213 (pp20) cc_final: 0.8809 (pp20) REVERT: y 25 GLN cc_start: 0.9374 (tp-100) cc_final: 0.8616 (tm-30) REVERT: y 26 PHE cc_start: 0.9036 (t80) cc_final: 0.8563 (t80) REVERT: y 30 MET cc_start: 0.8932 (OUTLIER) cc_final: 0.8727 (mmp) REVERT: y 59 GLU cc_start: 0.9261 (mm-30) cc_final: 0.8803 (tm-30) REVERT: y 60 LYS cc_start: 0.9542 (mmmm) cc_final: 0.8901 (ttpt) REVERT: z 5 LYS cc_start: 0.9132 (mmmt) cc_final: 0.8900 (tppt) REVERT: z 30 ARG cc_start: 0.8728 (mpp80) cc_final: 0.8285 (mtm-85) REVERT: B 12 ARG cc_start: 0.9406 (ttp80) cc_final: 0.9141 (ttp-170) REVERT: B 19 ASP cc_start: 0.7953 (m-30) cc_final: 0.7717 (m-30) REVERT: B 51 ARG cc_start: 0.8912 (ttm170) cc_final: 0.8662 (ttm110) REVERT: B 54 ILE cc_start: 0.9222 (mm) cc_final: 0.8891 (pt) REVERT: C 6 GLU cc_start: 0.8404 (tm-30) cc_final: 0.8170 (tm-30) REVERT: C 25 ASN cc_start: 0.8511 (t0) cc_final: 0.8164 (t0) REVERT: C 26 LYS cc_start: 0.9487 (pptt) cc_final: 0.8564 (pptt) REVERT: C 27 ARG cc_start: 0.8952 (tpp80) cc_final: 0.8508 (tpp80) REVERT: C 48 TYR cc_start: 0.8917 (m-80) cc_final: 0.8254 (m-80) REVERT: D 2 LYS cc_start: 0.9319 (tptm) cc_final: 0.9060 (tptp) REVERT: D 12 ARG cc_start: 0.9297 (tpt-90) cc_final: 0.8767 (tpt170) REVERT: D 28 ARG cc_start: 0.9015 (mtp85) cc_final: 0.8486 (mtp85) REVERT: D 35 ARG cc_start: 0.8985 (mtt-85) cc_final: 0.8608 (mtt-85) REVERT: E 41 ARG cc_start: 0.9112 (ttm170) cc_final: 0.8534 (ttp80) REVERT: F 1 MET cc_start: 0.8072 (ptp) cc_final: 0.7312 (ptp) REVERT: F 8 LYS cc_start: 0.8866 (mtpp) cc_final: 0.8515 (mtpp) REVERT: F 12 ARG cc_start: 0.8952 (mmp-170) cc_final: 0.8677 (mmp80) REVERT: F 32 LYS cc_start: 0.9052 (ptpt) cc_final: 0.8469 (tptp) REVERT: F 35 GLN cc_start: 0.8648 (pt0) cc_final: 0.7732 (pt0) REVERT: F 36 ARG cc_start: 0.8573 (ttt-90) cc_final: 0.8281 (ttt-90) REVERT: G 14 HIS cc_start: 0.5870 (OUTLIER) cc_final: 0.5595 (p-80) REVERT: G 18 GLN cc_start: 0.9047 (tt0) cc_final: 0.8415 (mp10) REVERT: G 22 TRP cc_start: 0.7350 (p-90) cc_final: 0.6667 (p-90) REVERT: G 35 ASN cc_start: 0.9131 (t0) cc_final: 0.8883 (p0) REVERT: G 38 HIS cc_start: 0.8617 (m90) cc_final: 0.7925 (m-70) REVERT: G 40 ILE cc_start: 0.9002 (mm) cc_final: 0.8698 (mt) REVERT: G 68 PHE cc_start: 0.7708 (m-80) cc_final: 0.7190 (m-80) REVERT: G 77 GLU cc_start: 0.9411 (mm-30) cc_final: 0.9118 (pm20) REVERT: G 90 PHE cc_start: 0.7844 (p90) cc_final: 0.7173 (p90) REVERT: G 103 TRP cc_start: 0.8930 (t-100) cc_final: 0.8364 (t-100) REVERT: G 180 ILE cc_start: 0.8809 (OUTLIER) cc_final: 0.8474 (tt) REVERT: H 39 ARG cc_start: 0.8908 (OUTLIER) cc_final: 0.8664 (mmm-85) REVERT: H 111 ASP cc_start: 0.9036 (t0) cc_final: 0.8757 (t0) REVERT: H 166 TRP cc_start: 0.8850 (p-90) cc_final: 0.8328 (p-90) REVERT: H 184 ASN cc_start: 0.8493 (t0) cc_final: 0.8188 (t0) REVERT: I 53 GLN cc_start: 0.9039 (mt0) cc_final: 0.8573 (mm-40) REVERT: I 68 GLU cc_start: 0.9208 (tp30) cc_final: 0.8857 (tp30) REVERT: I 89 LEU cc_start: 0.9502 (tt) cc_final: 0.9223 (pp) REVERT: I 104 MET cc_start: 0.8208 (mmt) cc_final: 0.7449 (mmt) REVERT: I 106 PHE cc_start: 0.8490 (m-10) cc_final: 0.8189 (m-10) REVERT: I 140 ASP cc_start: 0.8229 (m-30) cc_final: 0.7902 (m-30) REVERT: I 163 GLN cc_start: 0.9400 (OUTLIER) cc_final: 0.8889 (pm20) REVERT: I 187 ARG cc_start: 0.8641 (mmm160) cc_final: 0.8263 (mmm160) REVERT: I 198 LEU cc_start: 0.9335 (mt) cc_final: 0.9126 (mt) REVERT: J 19 ARG cc_start: 0.8829 (ttm170) cc_final: 0.8487 (ttm170) REVERT: J 30 PHE cc_start: 0.8580 (m-80) cc_final: 0.8326 (m-10) REVERT: J 44 ARG cc_start: 0.8210 (mmm160) cc_final: 0.7528 (mmm160) REVERT: J 63 MET cc_start: 0.9416 (mmm) cc_final: 0.9155 (mmm) REVERT: J 69 ASN cc_start: 0.9304 (m-40) cc_final: 0.9072 (m-40) REVERT: J 77 ASN cc_start: 0.9125 (t0) cc_final: 0.8836 (p0) REVERT: J 85 LYS cc_start: 0.9121 (ptmm) cc_final: 0.8615 (ptmm) REVERT: J 94 PHE cc_start: 0.8950 (OUTLIER) cc_final: 0.8666 (m-80) REVERT: J 137 ARG cc_start: 0.8637 (mtp85) cc_final: 0.8265 (mtt180) REVERT: K 4 TYR cc_start: 0.8274 (m-80) cc_final: 0.7773 (m-80) REVERT: K 5 GLU cc_start: 0.8551 (mt-10) cc_final: 0.6993 (mp0) REVERT: K 11 HIS cc_start: 0.9403 (t-90) cc_final: 0.8965 (t-90) REVERT: K 23 GLU cc_start: 0.9416 (mp0) cc_final: 0.9165 (mp0) REVERT: L 43 TYR cc_start: 0.7224 (m-10) cc_final: 0.6667 (m-80) REVERT: L 58 LEU cc_start: 0.7150 (OUTLIER) cc_final: 0.6933 (mm) REVERT: L 65 LEU cc_start: 0.9464 (mt) cc_final: 0.9256 (mt) REVERT: L 87 PRO cc_start: 0.3199 (Cg_endo) cc_final: 0.2901 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9335 (m-10) cc_final: 0.8940 (m-10) REVERT: L 135 LYS cc_start: 0.9422 (tptt) cc_final: 0.9064 (mttm) REVERT: M 41 GLU cc_start: 0.9402 (tp30) cc_final: 0.9140 (tm-30) REVERT: M 44 PHE cc_start: 0.8984 (m-80) cc_final: 0.8508 (m-80) REVERT: M 46 GLU cc_start: 0.7888 (pm20) cc_final: 0.7570 (pm20) REVERT: M 76 ARG cc_start: 0.8934 (tpt90) cc_final: 0.8262 (tpt170) REVERT: N 5 TYR cc_start: 0.8064 (m-80) cc_final: 0.7583 (m-80) REVERT: P 79 LYS cc_start: 0.9254 (pptt) cc_final: 0.9033 (mmmt) REVERT: P 82 GLU cc_start: 0.8877 (mp0) cc_final: 0.8235 (mm-30) REVERT: P 104 PHE cc_start: 0.8554 (m-80) cc_final: 0.8254 (m-80) REVERT: Q 61 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7750 (mm-30) REVERT: Q 103 CYS cc_start: 0.8366 (t) cc_final: 0.7920 (t) REVERT: S 47 LEU cc_start: 0.5519 (mm) cc_final: 0.5135 (mm) REVERT: S 75 LYS cc_start: 0.8810 (tppt) cc_final: 0.8353 (tppt) REVERT: S 88 MET cc_start: 0.9556 (mmp) cc_final: 0.9240 (mmp) REVERT: T 27 GLN cc_start: 0.9305 (mt0) cc_final: 0.8816 (mp10) REVERT: T 63 ARG cc_start: 0.9241 (mmm160) cc_final: 0.8714 (mmm160) REVERT: T 64 LYS cc_start: 0.9438 (mttm) cc_final: 0.8974 (tppt) REVERT: U 1 MET cc_start: 0.6575 (mmm) cc_final: 0.5958 (mmm) REVERT: U 8 ARG cc_start: 0.8021 (tpt-90) cc_final: 0.6586 (ttt180) REVERT: U 9 HIS cc_start: 0.8457 (m90) cc_final: 0.7721 (m90) REVERT: U 13 LYS cc_start: 0.9477 (mttp) cc_final: 0.8930 (mptt) REVERT: U 17 TYR cc_start: 0.9208 (m-80) cc_final: 0.8490 (m-80) REVERT: U 32 PHE cc_start: 0.8331 (p90) cc_final: 0.7780 (p90) REVERT: U 34 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.8066 (pp20) REVERT: V 30 HIS cc_start: 0.8787 (t70) cc_final: 0.8135 (t70) REVERT: V 32 ILE cc_start: 0.9409 (mp) cc_final: 0.9043 (mp) REVERT: V 68 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8396 (tppt) REVERT: V 80 LYS cc_start: 0.8611 (mmtt) cc_final: 0.7990 (tppt) REVERT: Y 14 GLU cc_start: 0.9442 (tm-30) cc_final: 0.9207 (tm-30) REVERT: Y 23 ARG cc_start: 0.9212 (mmm160) cc_final: 0.8893 (mmm160) REVERT: Y 24 ARG cc_start: 0.9477 (mtt90) cc_final: 0.9027 (mtt90) REVERT: Y 28 ARG cc_start: 0.9413 (tpp80) cc_final: 0.8865 (mmm-85) REVERT: Y 60 GLN cc_start: 0.9050 (mm-40) cc_final: 0.8651 (mp10) REVERT: Y 70 LYS cc_start: 0.9002 (ttmt) cc_final: 0.8390 (ttmt) REVERT: Y 74 HIS cc_start: 0.9553 (m-70) cc_final: 0.9043 (m-70) REVERT: Y 77 ASN cc_start: 0.9206 (m-40) cc_final: 0.8779 (p0) REVERT: Z 12 ASP cc_start: 0.7153 (m-30) cc_final: 0.6728 (m-30) REVERT: Z 43 GLU cc_start: 0.9266 (mt-10) cc_final: 0.8991 (mt-10) REVERT: 8 39 LEU cc_start: 0.6993 (tp) cc_final: 0.6680 (tt) REVERT: 8 51 TYR cc_start: 0.8222 (p90) cc_final: 0.7913 (p90) REVERT: 8 52 TYR cc_start: 0.7494 (OUTLIER) cc_final: 0.6306 (m-10) REVERT: 8 77 TYR cc_start: 0.7579 (m-10) cc_final: 0.7331 (m-10) outliers start: 294 outliers final: 234 residues processed: 1982 average time/residue: 1.4260 time to fit residues: 4949.6079 Evaluate side-chains 2024 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 1777 time to evaluate : 6.117 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 55 SER Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 155 ILE Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 44 TYR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 73 ASN Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 39 LEU 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 16 ILE 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 99 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 30 MET Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 29 GLN Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 24 LYS Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 14 HIS Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 119 GLN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 163 GLN Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 13 LYS Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 62 LEU Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 33 SER Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 76 TYR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 48 ASP Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 20 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 924 optimal weight: 10.0000 chunk 974 optimal weight: 10.0000 chunk 888 optimal weight: 20.0000 chunk 947 optimal weight: 50.0000 chunk 973 optimal weight: 10.0000 chunk 570 optimal weight: 7.9990 chunk 412 optimal weight: 10.0000 chunk 744 optimal weight: 10.0000 chunk 290 optimal weight: 10.0000 chunk 856 optimal weight: 10.0000 chunk 896 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 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS c 167 ASN ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN ** n 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 46 ASN z 8 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 70 GLN I 99 ASN I 130 ASN ** I 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 163 GLN ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 27 ASN ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 47 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8479 moved from start: 0.4618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.147 160483 Z= 0.427 Angle : 0.776 13.477 239736 Z= 0.394 Chirality : 0.042 0.366 30614 Planarity : 0.006 0.071 13088 Dihedral : 23.565 179.937 79451 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 30.94 Ramachandran Plot: Outliers : 0.25 % Allowed : 11.03 % Favored : 88.72 % Rotamer: Outliers : 6.57 % Allowed : 30.17 % Favored : 63.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.10), residues: 6036 helix: -0.65 (0.12), residues: 1820 sheet: -1.58 (0.16), residues: 949 loop : -2.41 (0.10), residues: 3267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.003 TRP G 103 HIS 0.044 0.002 HIS G 14 PHE 0.042 0.002 PHE m 68 TYR 0.042 0.003 TYR I 75 ARG 0.013 0.001 ARG u 6 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2074 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1745 time to evaluate : 6.316 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 78 GLU cc_start: 0.9171 (tm-30) cc_final: 0.8622 (tm-30) REVERT: b 97 ASP cc_start: 0.7580 (p0) cc_final: 0.6985 (p0) REVERT: b 145 MET cc_start: 0.9001 (mmt) cc_final: 0.8540 (mmt) REVERT: b 184 GLU cc_start: 0.8532 (pm20) cc_final: 0.8322 (pm20) REVERT: b 224 MET cc_start: 0.9124 (mmt) cc_final: 0.8657 (mmt) REVERT: b 241 LYS cc_start: 0.8518 (tptt) cc_final: 0.8121 (tppt) REVERT: b 250 GLN cc_start: 0.9042 (tm-30) cc_final: 0.8309 (tm-30) REVERT: c 74 GLU cc_start: 0.8135 (tt0) cc_final: 0.7793 (tt0) REVERT: c 88 GLU cc_start: 0.8967 (mp0) cc_final: 0.8571 (mp0) REVERT: c 149 ASN cc_start: 0.8859 (t0) cc_final: 0.8252 (t0) REVERT: c 157 LYS cc_start: 0.9350 (tttt) cc_final: 0.8633 (tttp) REVERT: c 169 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8418 (ptm160) REVERT: c 208 LYS cc_start: 0.8780 (tptp) cc_final: 0.8397 (tppt) REVERT: d 24 ASN cc_start: 0.8990 (t0) cc_final: 0.8542 (t0) REVERT: d 58 LYS cc_start: 0.9397 (ttpt) cc_final: 0.8919 (tttt) REVERT: d 97 ASN cc_start: 0.9176 (m-40) cc_final: 0.8706 (m-40) REVERT: d 115 GLN cc_start: 0.8558 (mm110) cc_final: 0.7836 (tm-30) REVERT: d 136 GLN cc_start: 0.9367 (tp-100) cc_final: 0.9074 (tp-100) REVERT: e 19 PHE cc_start: 0.9167 (m-80) cc_final: 0.8839 (m-80) REVERT: e 121 PHE cc_start: 0.7900 (OUTLIER) cc_final: 0.7055 (m-10) REVERT: e 137 PHE cc_start: 0.8783 (m-80) cc_final: 0.8203 (m-10) REVERT: e 174 PHE cc_start: 0.8492 (OUTLIER) cc_final: 0.7919 (m-80) REVERT: f 85 LYS cc_start: 0.8510 (mttt) cc_final: 0.8228 (ttmt) REVERT: f 105 SER cc_start: 0.8634 (OUTLIER) cc_final: 0.8339 (t) REVERT: f 129 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7465 (tm-30) REVERT: f 142 GLN cc_start: 0.8672 (tp40) cc_final: 0.8097 (tp-100) REVERT: f 169 ARG cc_start: 0.8476 (tpp80) cc_final: 0.7839 (mmm-85) REVERT: i 116 MET cc_start: 0.3498 (ttt) cc_final: 0.3143 (ttt) REVERT: j 1 MET cc_start: 0.8635 (mmt) cc_final: 0.7828 (ppp) REVERT: j 49 ASP cc_start: 0.8406 (p0) cc_final: 0.7969 (p0) REVERT: j 55 ILE cc_start: 0.9337 (mt) cc_final: 0.9077 (tt) REVERT: j 67 ASN cc_start: 0.8412 (t0) cc_final: 0.8208 (t0) REVERT: j 92 MET cc_start: 0.9628 (tpp) cc_final: 0.9142 (mmm) REVERT: j 108 MET cc_start: 0.9286 (mtt) cc_final: 0.9063 (mtm) REVERT: j 136 GLN cc_start: 0.8891 (mp10) cc_final: 0.8623 (mp10) REVERT: k 53 LYS cc_start: 0.8991 (mtmm) cc_final: 0.8635 (mtmm) REVERT: k 66 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8752 (ttpt) REVERT: k 111 LYS cc_start: 0.8725 (mmmt) cc_final: 0.8487 (mmmt) REVERT: l 55 MET cc_start: 0.9023 (tpp) cc_final: 0.8460 (tpp) REVERT: l 115 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7577 (tm-30) REVERT: m 6 ARG cc_start: 0.8941 (ttt-90) cc_final: 0.8386 (tpt90) REVERT: m 7 THR cc_start: 0.8988 (p) cc_final: 0.8624 (t) REVERT: m 31 PHE cc_start: 0.8820 (m-80) cc_final: 0.8274 (m-10) REVERT: m 111 GLU cc_start: 0.8940 (tm-30) cc_final: 0.8546 (tm-30) REVERT: n 40 LYS cc_start: 0.9339 (mtmm) cc_final: 0.9072 (mtmm) REVERT: n 53 THR cc_start: 0.9190 (m) cc_final: 0.8956 (p) REVERT: n 78 LYS cc_start: 0.9275 (tppp) cc_final: 0.8866 (tptt) REVERT: o 36 TYR cc_start: 0.8270 (m-80) cc_final: 0.7802 (m-10) REVERT: o 76 LYS cc_start: 0.9447 (ttmt) cc_final: 0.8977 (tmmt) REVERT: o 80 GLU cc_start: 0.9477 (mt-10) cc_final: 0.9116 (mt-10) REVERT: p 23 ASP cc_start: 0.9259 (m-30) cc_final: 0.8792 (m-30) REVERT: q 10 ARG cc_start: 0.8874 (ttm110) cc_final: 0.8209 (mmm-85) REVERT: q 19 GLN cc_start: 0.9141 (mt0) cc_final: 0.8806 (mp10) REVERT: q 60 TRP cc_start: 0.9579 (m-10) cc_final: 0.8750 (m-90) REVERT: q 110 GLU cc_start: 0.9326 (mm-30) cc_final: 0.8946 (mp0) REVERT: r 6 GLN cc_start: 0.9245 (tt0) cc_final: 0.8773 (tm-30) REVERT: r 79 ARG cc_start: 0.8815 (ptp90) cc_final: 0.8051 (ptp-170) REVERT: s 48 LYS cc_start: 0.9562 (tttm) cc_final: 0.9131 (ttmm) REVERT: s 52 GLU cc_start: 0.8289 (tt0) cc_final: 0.7889 (tp30) REVERT: s 99 ARG cc_start: 0.9347 (mmm-85) cc_final: 0.9110 (mmt90) REVERT: t 49 LYS cc_start: 0.9425 (mmmt) cc_final: 0.9223 (mmtm) REVERT: t 54 GLU cc_start: 0.8966 (mp0) cc_final: 0.8609 (mp0) REVERT: t 69 ARG cc_start: 0.9011 (ttm110) cc_final: 0.8498 (ttm-80) REVERT: t 79 ASP cc_start: 0.8556 (t70) cc_final: 0.8356 (t70) REVERT: u 21 ARG cc_start: 0.9141 (mmm-85) cc_final: 0.8546 (mmm160) REVERT: u 68 ASN cc_start: 0.8679 (m110) cc_final: 0.8228 (m-40) REVERT: v 1 MET cc_start: 0.8012 (ttp) cc_final: 0.6857 (ptt) REVERT: v 24 ASN cc_start: 0.9374 (m110) cc_final: 0.9069 (p0) REVERT: v 45 ASP cc_start: 0.9008 (t0) cc_final: 0.8726 (t0) REVERT: v 86 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8666 (mm) REVERT: v 87 GLN cc_start: 0.8842 (mm-40) cc_final: 0.8011 (mp10) REVERT: w 10 ARG cc_start: 0.7921 (mtm-85) cc_final: 0.7086 (mtt180) REVERT: w 16 ARG cc_start: 0.9033 (mmt-90) cc_final: 0.8632 (mmt-90) REVERT: w 22 PHE cc_start: 0.9186 (m-80) cc_final: 0.8736 (m-80) REVERT: w 25 GLU cc_start: 0.8581 (tp30) cc_final: 0.8299 (tp30) REVERT: w 37 ARG cc_start: 0.8533 (tpp80) cc_final: 0.8214 (tpp80) REVERT: w 40 LYS cc_start: 0.9436 (tppp) cc_final: 0.8994 (tppp) REVERT: x 15 ASN cc_start: 0.8998 (OUTLIER) cc_final: 0.8552 (p0) REVERT: x 35 HIS cc_start: 0.8305 (t-90) cc_final: 0.7727 (t-90) REVERT: x 36 ARG cc_start: 0.8723 (ttp80) cc_final: 0.7709 (ttt-90) REVERT: x 45 PHE cc_start: 0.8278 (m-80) cc_final: 0.7374 (m-80) REVERT: y 29 ARG cc_start: 0.9238 (ttp-170) cc_final: 0.9020 (ttp-110) REVERT: y 59 GLU cc_start: 0.9295 (mm-30) cc_final: 0.8910 (tm-30) REVERT: y 60 LYS cc_start: 0.9588 (mmmm) cc_final: 0.9027 (ttpt) REVERT: z 18 LYS cc_start: 0.9390 (mmmt) cc_final: 0.9131 (mmmt) REVERT: z 28 LEU cc_start: 0.9109 (mp) cc_final: 0.8876 (mp) REVERT: z 30 ARG cc_start: 0.8776 (mpp80) cc_final: 0.8319 (mtm-85) REVERT: B 12 ARG cc_start: 0.9441 (ttp80) cc_final: 0.9194 (ttp-170) REVERT: B 14 MET cc_start: 0.9244 (tpp) cc_final: 0.8935 (tpp) REVERT: B 19 ASP cc_start: 0.8023 (m-30) cc_final: 0.7731 (m-30) REVERT: C 6 GLU cc_start: 0.8346 (tm-30) cc_final: 0.8034 (tm-30) REVERT: C 38 PHE cc_start: 0.8580 (t80) cc_final: 0.8314 (t80) REVERT: C 48 TYR cc_start: 0.9029 (m-80) cc_final: 0.8422 (m-80) REVERT: D 1 MET cc_start: 0.8373 (pmm) cc_final: 0.8104 (pmm) REVERT: D 12 ARG cc_start: 0.9355 (tpt-90) cc_final: 0.8800 (tpt170) REVERT: D 28 ARG cc_start: 0.9098 (mtp85) cc_final: 0.8697 (mtp85) REVERT: D 35 ARG cc_start: 0.9144 (mtt-85) cc_final: 0.8785 (mtt-85) REVERT: F 1 MET cc_start: 0.8205 (ptp) cc_final: 0.7244 (ptp) REVERT: F 22 VAL cc_start: 0.8444 (t) cc_final: 0.8240 (p) REVERT: F 32 LYS cc_start: 0.9066 (ptpt) cc_final: 0.8445 (tptp) REVERT: F 34 LYS cc_start: 0.8984 (ttpt) cc_final: 0.8378 (ttpt) REVERT: F 35 GLN cc_start: 0.8687 (pt0) cc_final: 0.7750 (pt0) REVERT: F 36 ARG cc_start: 0.8524 (ttt-90) cc_final: 0.8213 (ttt-90) REVERT: G 18 GLN cc_start: 0.8990 (tt0) cc_final: 0.8348 (mp10) REVERT: G 22 TRP cc_start: 0.7366 (p-90) cc_final: 0.6649 (p-90) REVERT: G 35 ASN cc_start: 0.9104 (t0) cc_final: 0.8860 (p0) REVERT: G 38 HIS cc_start: 0.8534 (m90) cc_final: 0.7707 (m-70) REVERT: G 68 PHE cc_start: 0.7819 (m-80) cc_final: 0.7417 (m-80) REVERT: G 77 GLU cc_start: 0.9412 (mm-30) cc_final: 0.9191 (pm20) REVERT: G 90 PHE cc_start: 0.7780 (p90) cc_final: 0.7342 (p90) REVERT: G 103 TRP cc_start: 0.8935 (t-100) cc_final: 0.8341 (t-100) REVERT: H 39 ARG cc_start: 0.8890 (OUTLIER) cc_final: 0.8618 (mmm-85) REVERT: H 111 ASP cc_start: 0.9145 (t0) cc_final: 0.8820 (t0) REVERT: H 142 ARG cc_start: 0.9109 (ptt90) cc_final: 0.8859 (ptt-90) REVERT: H 166 TRP cc_start: 0.8875 (p-90) cc_final: 0.8289 (p-90) REVERT: H 184 ASN cc_start: 0.8520 (t0) cc_final: 0.8138 (t0) REVERT: I 53 GLN cc_start: 0.9021 (mt0) cc_final: 0.8592 (mm-40) REVERT: I 68 GLU cc_start: 0.9224 (tp30) cc_final: 0.8771 (tp30) REVERT: I 89 LEU cc_start: 0.9513 (tt) cc_final: 0.9225 (pp) REVERT: I 104 MET cc_start: 0.8298 (mmt) cc_final: 0.7395 (mmt) REVERT: I 106 PHE cc_start: 0.8506 (m-10) cc_final: 0.8195 (m-10) REVERT: I 166 LYS cc_start: 0.9052 (mmtp) cc_final: 0.8776 (mmtt) REVERT: I 187 ARG cc_start: 0.8673 (mmm160) cc_final: 0.8178 (mmm-85) REVERT: I 198 LEU cc_start: 0.9386 (mt) cc_final: 0.9170 (mt) REVERT: J 30 PHE cc_start: 0.8689 (m-80) cc_final: 0.8392 (m-10) REVERT: J 44 ARG cc_start: 0.8278 (mmm160) cc_final: 0.7836 (mmm160) REVERT: J 63 MET cc_start: 0.9452 (mmm) cc_final: 0.9177 (mmm) REVERT: J 69 ASN cc_start: 0.9311 (m-40) cc_final: 0.9103 (m-40) REVERT: J 77 ASN cc_start: 0.9060 (t0) cc_final: 0.8758 (p0) REVERT: J 85 LYS cc_start: 0.9144 (ptmm) cc_final: 0.8775 (ptmm) REVERT: J 137 ARG cc_start: 0.8722 (mtp85) cc_final: 0.8375 (mtt180) REVERT: K 4 TYR cc_start: 0.8428 (m-80) cc_final: 0.7828 (m-80) REVERT: K 5 GLU cc_start: 0.8443 (mt-10) cc_final: 0.6967 (mp0) REVERT: K 11 HIS cc_start: 0.9336 (t-90) cc_final: 0.8888 (t-90) REVERT: K 23 GLU cc_start: 0.9460 (mp0) cc_final: 0.9158 (mp0) REVERT: L 58 LEU cc_start: 0.7246 (OUTLIER) cc_final: 0.6974 (mm) REVERT: L 65 LEU cc_start: 0.9447 (mt) cc_final: 0.9192 (mt) REVERT: L 87 PRO cc_start: 0.3342 (Cg_endo) cc_final: 0.3066 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9332 (m-10) cc_final: 0.9082 (m-10) REVERT: L 135 LYS cc_start: 0.9428 (tptt) cc_final: 0.9128 (mmtp) REVERT: M 41 GLU cc_start: 0.9411 (tp30) cc_final: 0.9172 (tm-30) REVERT: M 44 PHE cc_start: 0.8971 (m-80) cc_final: 0.8370 (m-80) REVERT: M 76 ARG cc_start: 0.8799 (tpt90) cc_final: 0.8208 (tpt170) REVERT: N 5 TYR cc_start: 0.8059 (m-80) cc_final: 0.7608 (m-80) REVERT: N 84 ARG cc_start: 0.8893 (ttt-90) cc_final: 0.8690 (ttt-90) REVERT: P 60 PHE cc_start: 0.9054 (t80) cc_final: 0.8600 (t80) REVERT: P 79 LYS cc_start: 0.9257 (pptt) cc_final: 0.8989 (mmmt) REVERT: P 82 GLU cc_start: 0.8893 (mp0) cc_final: 0.8289 (mm-30) REVERT: P 86 LYS cc_start: 0.8228 (tttt) cc_final: 0.7970 (ttmt) REVERT: P 104 PHE cc_start: 0.8683 (m-80) cc_final: 0.8290 (m-80) REVERT: Q 61 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7674 (mm-30) REVERT: Q 103 CYS cc_start: 0.8466 (t) cc_final: 0.8039 (t) REVERT: Q 116 TYR cc_start: 0.8903 (m-10) cc_final: 0.8654 (m-10) REVERT: S 75 LYS cc_start: 0.8794 (tppt) cc_final: 0.8548 (mmmt) REVERT: S 88 MET cc_start: 0.9582 (mmp) cc_final: 0.9266 (mmp) REVERT: T 27 GLN cc_start: 0.9243 (mt0) cc_final: 0.8813 (mp10) REVERT: T 49 HIS cc_start: 0.8642 (m-70) cc_final: 0.8389 (m-70) REVERT: T 63 ARG cc_start: 0.9276 (mmm160) cc_final: 0.8766 (mmm160) REVERT: T 64 LYS cc_start: 0.9474 (mttm) cc_final: 0.9008 (tppt) REVERT: U 1 MET cc_start: 0.6945 (mmm) cc_final: 0.6303 (mmm) REVERT: U 8 ARG cc_start: 0.8116 (tpt-90) cc_final: 0.6995 (ttt180) REVERT: U 13 LYS cc_start: 0.9408 (mttp) cc_final: 0.8756 (mmtp) REVERT: U 17 TYR cc_start: 0.9225 (m-80) cc_final: 0.8464 (m-80) REVERT: U 32 PHE cc_start: 0.8351 (p90) cc_final: 0.7274 (p90) REVERT: U 34 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8059 (pp20) REVERT: V 30 HIS cc_start: 0.8855 (t70) cc_final: 0.8422 (t-90) REVERT: V 39 ARG cc_start: 0.8517 (tpp80) cc_final: 0.8108 (tpp80) REVERT: V 68 LYS cc_start: 0.8987 (ttpt) cc_final: 0.8432 (tppt) REVERT: V 80 LYS cc_start: 0.8640 (mmtt) cc_final: 0.8174 (tppt) REVERT: W 73 HIS cc_start: 0.1485 (OUTLIER) cc_final: 0.0929 (t-90) REVERT: Y 14 GLU cc_start: 0.9468 (tm-30) cc_final: 0.9221 (tm-30) REVERT: Y 23 ARG cc_start: 0.9256 (mmm160) cc_final: 0.8962 (mmm160) REVERT: Y 24 ARG cc_start: 0.9478 (mtt90) cc_final: 0.8932 (mtt90) REVERT: Y 28 ARG cc_start: 0.9454 (tpp80) cc_final: 0.8903 (mmm-85) REVERT: Y 60 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8740 (mp10) REVERT: Z 12 ASP cc_start: 0.7137 (m-30) cc_final: 0.6701 (m-30) REVERT: Z 23 GLU cc_start: 0.5803 (pm20) cc_final: 0.5531 (pm20) REVERT: Z 43 GLU cc_start: 0.9296 (mt-10) cc_final: 0.9052 (mt-10) REVERT: Z 48 LYS cc_start: 0.8936 (tppt) cc_final: 0.8506 (tppt) REVERT: 8 39 LEU cc_start: 0.6840 (tp) cc_final: 0.6556 (tt) REVERT: 8 52 TYR cc_start: 0.7679 (OUTLIER) cc_final: 0.6424 (m-10) REVERT: 8 72 ILE cc_start: 0.9218 (mm) cc_final: 0.8997 (mp) REVERT: 8 77 TYR cc_start: 0.7668 (m-10) cc_final: 0.7394 (m-10) REVERT: 8 105 ARG cc_start: 0.6684 (ttp-110) cc_final: 0.6210 (ptt-90) outliers start: 329 outliers final: 283 residues processed: 1896 average time/residue: 1.3192 time to fit residues: 4353.7125 Evaluate side-chains 2011 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1716 time to evaluate : 6.113 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 169 ARG Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 55 SER Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 155 ILE Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 44 TYR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 114 LYS Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 29 VAL 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 65 LEU Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 39 LEU 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 101 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE 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 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 15 ASN Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 29 GLN Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 24 LYS Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 119 GLN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 163 GLN Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 33 SER Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain O residue 13 PHE Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 15 VAL Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain Q residue 119 LYS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain W residue 73 HIS Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 17 ARG Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 54 GLN Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 55 HIS Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 20 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 54 GLU Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 944 optimal weight: 50.0000 chunk 622 optimal weight: 30.0000 chunk 1002 optimal weight: 10.0000 chunk 611 optimal weight: 10.0000 chunk 475 optimal weight: 6.9990 chunk 696 optimal weight: 30.0000 chunk 1051 optimal weight: 30.0000 chunk 967 optimal weight: 10.0000 chunk 836 optimal weight: 10.0000 chunk 86 optimal weight: 30.0000 chunk 646 optimal weight: 10.0000 overall best weight: 9.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 19 ASN ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 142 GLN ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN l 104 GLN ** n 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 20 ASN ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 8 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN I 99 ASN I 130 ASN ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** W 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 61 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8480 moved from start: 0.4837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.142 160483 Z= 0.418 Angle : 0.777 14.533 239736 Z= 0.394 Chirality : 0.042 0.382 30614 Planarity : 0.006 0.084 13088 Dihedral : 23.697 179.901 79451 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 30.35 Ramachandran Plot: Outliers : 0.23 % Allowed : 11.02 % Favored : 88.75 % Rotamer: Outliers : 6.43 % Allowed : 30.74 % Favored : 62.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % 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 (0.10), residues: 6036 helix: -0.85 (0.11), residues: 1849 sheet: -1.67 (0.16), residues: 963 loop : -2.47 (0.10), residues: 3224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP G 103 HIS 0.046 0.002 HIS Q 95 PHE 0.041 0.002 PHE m 68 TYR 0.043 0.003 TYR I 75 ARG 0.013 0.001 ARG u 6 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12072 Ramachandran restraints generated. 6036 Oldfield, 0 Emsley, 6036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2065 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 1743 time to evaluate : 6.311 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: b 78 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8650 (tm-30) REVERT: b 145 MET cc_start: 0.9010 (mmt) cc_final: 0.8555 (mmt) REVERT: b 184 GLU cc_start: 0.8533 (pm20) cc_final: 0.8308 (pm20) REVERT: b 224 MET cc_start: 0.9131 (mmt) cc_final: 0.8692 (mmt) REVERT: b 241 LYS cc_start: 0.8513 (tptt) cc_final: 0.8130 (tppt) REVERT: b 250 GLN cc_start: 0.9013 (tm-30) cc_final: 0.8281 (tm-30) REVERT: b 268 ARG cc_start: 0.8793 (tpt170) cc_final: 0.8427 (mmm-85) REVERT: c 149 ASN cc_start: 0.8857 (t0) cc_final: 0.8242 (t0) REVERT: c 157 LYS cc_start: 0.9349 (tttt) cc_final: 0.8635 (tttp) REVERT: c 167 ASN cc_start: 0.9452 (t0) cc_final: 0.9222 (m-40) REVERT: c 185 ASN cc_start: 0.9172 (m-40) cc_final: 0.8582 (t0) REVERT: c 208 LYS cc_start: 0.8754 (tptp) cc_final: 0.8327 (tppt) REVERT: d 24 ASN cc_start: 0.9028 (t0) cc_final: 0.8635 (t0) REVERT: d 58 LYS cc_start: 0.9375 (ttpt) cc_final: 0.9101 (tttt) REVERT: d 97 ASN cc_start: 0.9204 (m-40) cc_final: 0.8731 (m-40) REVERT: d 115 GLN cc_start: 0.8534 (mm110) cc_final: 0.7910 (tm-30) REVERT: d 136 GLN cc_start: 0.9385 (tp-100) cc_final: 0.9094 (tp-100) REVERT: e 19 PHE cc_start: 0.9181 (m-80) cc_final: 0.8860 (m-80) REVERT: e 137 PHE cc_start: 0.8805 (m-80) cc_final: 0.8219 (m-10) REVERT: e 174 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.7933 (m-80) REVERT: f 85 LYS cc_start: 0.8480 (mttt) cc_final: 0.8191 (ttmt) REVERT: f 105 SER cc_start: 0.8614 (OUTLIER) cc_final: 0.8306 (t) REVERT: f 129 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7431 (tm-30) REVERT: f 154 GLU cc_start: 0.9128 (tp30) cc_final: 0.8527 (tm-30) REVERT: f 176 LYS cc_start: 0.3463 (mptt) cc_final: 0.1072 (mtmt) REVERT: i 116 MET cc_start: 0.3254 (ttt) cc_final: 0.2978 (ttt) REVERT: j 1 MET cc_start: 0.8640 (mmt) cc_final: 0.7829 (ppp) REVERT: j 25 LEU cc_start: 0.9472 (tp) cc_final: 0.9254 (tt) REVERT: j 49 ASP cc_start: 0.8383 (p0) cc_final: 0.7950 (p0) REVERT: j 67 ASN cc_start: 0.8357 (t0) cc_final: 0.8154 (t0) REVERT: j 91 GLU cc_start: 0.9066 (mt-10) cc_final: 0.8628 (mt-10) REVERT: j 92 MET cc_start: 0.9612 (tpp) cc_final: 0.9137 (mmm) REVERT: j 108 MET cc_start: 0.9239 (mtt) cc_final: 0.9030 (mtm) REVERT: j 136 GLN cc_start: 0.8892 (mp10) cc_final: 0.8629 (mp10) REVERT: k 32 TYR cc_start: 0.8954 (m-80) cc_final: 0.8695 (m-80) REVERT: k 53 LYS cc_start: 0.8924 (mtmm) cc_final: 0.8538 (mtmm) REVERT: k 66 LYS cc_start: 0.9139 (OUTLIER) cc_final: 0.8893 (ttpt) REVERT: l 55 MET cc_start: 0.9045 (tpp) cc_final: 0.8462 (tpp) REVERT: l 69 ARG cc_start: 0.7644 (ptt180) cc_final: 0.7264 (ptt180) REVERT: l 115 GLU cc_start: 0.8230 (tm-30) cc_final: 0.7580 (tm-30) REVERT: l 143 GLU cc_start: 0.8327 (mp0) cc_final: 0.8016 (mp0) REVERT: m 6 ARG cc_start: 0.8916 (ttt-90) cc_final: 0.8309 (tpt90) REVERT: m 7 THR cc_start: 0.8914 (p) cc_final: 0.8628 (t) REVERT: m 31 PHE cc_start: 0.8738 (m-80) cc_final: 0.8197 (m-80) REVERT: m 105 MET cc_start: 0.9078 (mmm) cc_final: 0.8421 (mmm) REVERT: m 111 GLU cc_start: 0.8971 (tm-30) cc_final: 0.8580 (tm-30) REVERT: n 24 MET cc_start: 0.9480 (ttm) cc_final: 0.9028 (mmt) REVERT: n 40 LYS cc_start: 0.9352 (mtmm) cc_final: 0.9020 (mttp) REVERT: n 53 THR cc_start: 0.9199 (m) cc_final: 0.8968 (p) REVERT: n 78 LYS cc_start: 0.9261 (tppp) cc_final: 0.8872 (tptt) REVERT: o 68 LYS cc_start: 0.8978 (mttt) cc_final: 0.8616 (mmmm) REVERT: o 76 LYS cc_start: 0.9450 (ttmt) cc_final: 0.8987 (tmmt) REVERT: o 80 GLU cc_start: 0.9472 (mt-10) cc_final: 0.9124 (mt-10) REVERT: o 106 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9424 (mt) REVERT: p 23 ASP cc_start: 0.9271 (m-30) cc_final: 0.8816 (m-30) REVERT: q 19 GLN cc_start: 0.9127 (mt0) cc_final: 0.8786 (mp10) REVERT: q 36 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8161 (mm-40) REVERT: q 60 TRP cc_start: 0.9577 (m-10) cc_final: 0.8750 (m-90) REVERT: q 110 GLU cc_start: 0.9344 (mm-30) cc_final: 0.8987 (mp0) REVERT: r 6 GLN cc_start: 0.9238 (tt0) cc_final: 0.8740 (tm-30) REVERT: r 79 ARG cc_start: 0.8843 (ptp90) cc_final: 0.8156 (ptp-170) REVERT: r 81 LYS cc_start: 0.9309 (mmtm) cc_final: 0.9107 (mmtm) REVERT: s 1 MET cc_start: 0.8502 (tpp) cc_final: 0.8134 (mtm) REVERT: s 52 GLU cc_start: 0.8329 (tt0) cc_final: 0.7932 (tp30) REVERT: s 99 ARG cc_start: 0.9334 (mmm-85) cc_final: 0.9122 (mmt90) REVERT: t 54 GLU cc_start: 0.8992 (mp0) cc_final: 0.8641 (mp0) REVERT: t 69 ARG cc_start: 0.8987 (ttm110) cc_final: 0.8505 (ttm110) REVERT: u 21 ARG cc_start: 0.9122 (mmm-85) cc_final: 0.8492 (mmm160) REVERT: u 36 GLU cc_start: 0.9035 (pt0) cc_final: 0.8669 (pm20) REVERT: u 53 GLN cc_start: 0.9215 (mt0) cc_final: 0.8872 (mt0) REVERT: u 68 ASN cc_start: 0.8631 (m110) cc_final: 0.8207 (m-40) REVERT: v 24 ASN cc_start: 0.9361 (m110) cc_final: 0.9085 (p0) REVERT: v 45 ASP cc_start: 0.8959 (t0) cc_final: 0.8743 (t0) REVERT: v 86 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8495 (mm) REVERT: w 7 ARG cc_start: 0.8254 (OUTLIER) cc_final: 0.7763 (ptt-90) REVERT: w 10 ARG cc_start: 0.7935 (mtm-85) cc_final: 0.7070 (mtt180) REVERT: w 16 ARG cc_start: 0.9076 (mmt-90) cc_final: 0.8681 (mmt-90) REVERT: w 22 PHE cc_start: 0.9197 (m-80) cc_final: 0.8828 (m-80) REVERT: w 25 GLU cc_start: 0.8531 (tp30) cc_final: 0.8284 (tp30) REVERT: w 37 ARG cc_start: 0.8518 (tpp80) cc_final: 0.8192 (tpp80) REVERT: w 40 LYS cc_start: 0.9440 (tppp) cc_final: 0.8987 (tppp) REVERT: x 35 HIS cc_start: 0.8317 (t-90) cc_final: 0.7723 (t-90) REVERT: x 36 ARG cc_start: 0.8737 (ttp80) cc_final: 0.7945 (ttp80) REVERT: x 43 LYS cc_start: 0.9592 (mmmt) cc_final: 0.9336 (mmtp) REVERT: x 45 PHE cc_start: 0.8306 (m-80) cc_final: 0.7602 (m-80) REVERT: y 17 GLU cc_start: 0.8926 (pp20) cc_final: 0.8686 (pp20) REVERT: y 25 GLN cc_start: 0.9391 (tp-100) cc_final: 0.8926 (tm-30) REVERT: y 29 ARG cc_start: 0.9230 (ttp-170) cc_final: 0.8925 (ttm170) REVERT: y 59 GLU cc_start: 0.9282 (mm-30) cc_final: 0.8948 (tm-30) REVERT: y 60 LYS cc_start: 0.9579 (mmmm) cc_final: 0.8990 (ttpt) REVERT: z 18 LYS cc_start: 0.9338 (mmmt) cc_final: 0.9065 (mmmt) REVERT: z 30 ARG cc_start: 0.8809 (mpp80) cc_final: 0.8324 (mtm-85) REVERT: z 36 GLU cc_start: 0.8867 (pm20) cc_final: 0.8609 (pm20) REVERT: B 12 ARG cc_start: 0.9437 (ttp80) cc_final: 0.9169 (ttp-170) REVERT: B 14 MET cc_start: 0.9240 (tpp) cc_final: 0.8962 (tpp) REVERT: B 19 ASP cc_start: 0.8035 (m-30) cc_final: 0.7741 (m-30) REVERT: C 6 GLU cc_start: 0.8349 (tm-30) cc_final: 0.8034 (tm-30) REVERT: C 26 LYS cc_start: 0.9472 (pptt) cc_final: 0.9021 (pptt) REVERT: C 27 ARG cc_start: 0.8951 (tpp80) cc_final: 0.8380 (tpp80) REVERT: C 38 PHE cc_start: 0.8574 (t80) cc_final: 0.8290 (t80) REVERT: C 48 TYR cc_start: 0.9016 (m-80) cc_final: 0.8400 (m-80) REVERT: D 2 LYS cc_start: 0.9338 (tptm) cc_final: 0.9108 (tptm) REVERT: D 12 ARG cc_start: 0.9336 (tpt-90) cc_final: 0.8756 (tpt170) REVERT: D 28 ARG cc_start: 0.9066 (mtp85) cc_final: 0.8736 (mtp85) REVERT: D 35 ARG cc_start: 0.9096 (mtt-85) cc_final: 0.8743 (mtt-85) REVERT: F 1 MET cc_start: 0.8185 (ptp) cc_final: 0.7344 (ptp) REVERT: F 32 LYS cc_start: 0.9078 (ptpt) cc_final: 0.8482 (tptp) REVERT: F 34 LYS cc_start: 0.9028 (ttpt) cc_final: 0.8416 (ttpt) REVERT: F 35 GLN cc_start: 0.8691 (pt0) cc_final: 0.7828 (pt0) REVERT: G 18 GLN cc_start: 0.8945 (tt0) cc_final: 0.8282 (mp10) REVERT: G 22 TRP cc_start: 0.7404 (p-90) cc_final: 0.6686 (p-90) REVERT: G 35 ASN cc_start: 0.9101 (t0) cc_final: 0.8859 (p0) REVERT: G 38 HIS cc_start: 0.8554 (m90) cc_final: 0.7735 (m-70) REVERT: G 68 PHE cc_start: 0.7904 (m-80) cc_final: 0.7480 (m-80) REVERT: G 90 PHE cc_start: 0.7826 (p90) cc_final: 0.7390 (p90) REVERT: H 39 ARG cc_start: 0.8907 (OUTLIER) cc_final: 0.8640 (mmm-85) REVERT: H 111 ASP cc_start: 0.9161 (t0) cc_final: 0.8848 (t0) REVERT: H 166 TRP cc_start: 0.8855 (p-90) cc_final: 0.8270 (p-90) REVERT: H 184 ASN cc_start: 0.8471 (t0) cc_final: 0.8116 (t0) REVERT: I 53 GLN cc_start: 0.9016 (mt0) cc_final: 0.8632 (mm-40) REVERT: I 68 GLU cc_start: 0.9198 (tp30) cc_final: 0.8729 (tp30) REVERT: I 89 LEU cc_start: 0.9533 (tt) cc_final: 0.9228 (pp) REVERT: I 99 ASN cc_start: 0.8752 (t0) cc_final: 0.8489 (t0) REVERT: I 104 MET cc_start: 0.8317 (mmt) cc_final: 0.7461 (mmt) REVERT: I 106 PHE cc_start: 0.8386 (m-10) cc_final: 0.8068 (m-10) REVERT: I 155 LYS cc_start: 0.8722 (mttt) cc_final: 0.8364 (pttp) REVERT: I 159 GLU cc_start: 0.8517 (pt0) cc_final: 0.8298 (pt0) REVERT: I 163 GLN cc_start: 0.9404 (pt0) cc_final: 0.8853 (pm20) REVERT: I 166 LYS cc_start: 0.9045 (mmtp) cc_final: 0.8780 (mmtt) REVERT: I 187 ARG cc_start: 0.8669 (mmm160) cc_final: 0.8394 (mmm160) REVERT: J 19 ARG cc_start: 0.8890 (ttm170) cc_final: 0.8617 (ttm170) REVERT: J 30 PHE cc_start: 0.8708 (m-80) cc_final: 0.8403 (m-10) REVERT: J 44 ARG cc_start: 0.8286 (mmm160) cc_final: 0.7879 (mmm160) REVERT: J 63 MET cc_start: 0.9416 (mmm) cc_final: 0.9138 (mmm) REVERT: J 69 ASN cc_start: 0.9311 (m-40) cc_final: 0.9093 (m-40) REVERT: J 85 LYS cc_start: 0.9105 (ptmm) cc_final: 0.8738 (ptmm) REVERT: J 110 MET cc_start: 0.8993 (tpt) cc_final: 0.8726 (tpp) REVERT: J 137 ARG cc_start: 0.8720 (mtp85) cc_final: 0.8409 (mtt180) REVERT: K 4 TYR cc_start: 0.8391 (m-80) cc_final: 0.7810 (m-80) REVERT: K 5 GLU cc_start: 0.8416 (mt-10) cc_final: 0.6997 (mp0) REVERT: K 11 HIS cc_start: 0.9333 (t-90) cc_final: 0.8978 (t-90) REVERT: K 23 GLU cc_start: 0.9475 (mp0) cc_final: 0.9197 (mp0) REVERT: L 58 LEU cc_start: 0.7282 (OUTLIER) cc_final: 0.7002 (mm) REVERT: L 65 LEU cc_start: 0.9478 (mt) cc_final: 0.9258 (mt) REVERT: L 87 PRO cc_start: 0.3429 (Cg_endo) cc_final: 0.3166 (Cg_exo) REVERT: L 102 TRP cc_start: 0.9323 (m-10) cc_final: 0.9098 (m-10) REVERT: M 14 ARG cc_start: 0.9130 (mtp85) cc_final: 0.8778 (mtt180) REVERT: M 41 GLU cc_start: 0.9415 (tp30) cc_final: 0.9168 (tm-30) REVERT: M 44 PHE cc_start: 0.8985 (m-80) cc_final: 0.8309 (m-80) REVERT: M 46 GLU cc_start: 0.7926 (pm20) cc_final: 0.7607 (pm20) REVERT: M 123 GLU cc_start: 0.7149 (tm-30) cc_final: 0.6824 (tm-30) REVERT: N 5 TYR cc_start: 0.8033 (m-80) cc_final: 0.7553 (m-80) REVERT: P 60 PHE cc_start: 0.9076 (t80) cc_final: 0.8626 (t80) REVERT: P 82 GLU cc_start: 0.8899 (mp0) cc_final: 0.8280 (mm-30) REVERT: P 86 LYS cc_start: 0.8228 (tttt) cc_final: 0.7966 (ttmt) REVERT: P 104 PHE cc_start: 0.8766 (m-80) cc_final: 0.8288 (m-80) REVERT: Q 61 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7683 (mm-30) REVERT: Q 103 CYS cc_start: 0.8426 (t) cc_final: 0.8001 (t) REVERT: Q 116 TYR cc_start: 0.8889 (m-10) cc_final: 0.8649 (m-10) REVERT: S 88 MET cc_start: 0.9577 (mmp) cc_final: 0.9245 (mmp) REVERT: T 27 GLN cc_start: 0.9309 (mt0) cc_final: 0.8962 (mp10) REVERT: T 63 ARG cc_start: 0.9270 (mmm160) cc_final: 0.8769 (mmm160) REVERT: T 64 LYS cc_start: 0.9475 (mttm) cc_final: 0.8982 (tppt) REVERT: U 1 MET cc_start: 0.6816 (mmm) cc_final: 0.6253 (mmm) REVERT: U 8 ARG cc_start: 0.8158 (tpt-90) cc_final: 0.7034 (ttt180) REVERT: U 12 LYS cc_start: 0.8910 (tmtt) cc_final: 0.8493 (tptm) REVERT: U 17 TYR cc_start: 0.9239 (m-80) cc_final: 0.8479 (m-80) REVERT: U 32 PHE cc_start: 0.8326 (p90) cc_final: 0.7186 (p90) REVERT: U 34 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.7987 (pp20) REVERT: U 51 ARG cc_start: 0.7370 (ttp80) cc_final: 0.6973 (ttp80) REVERT: U 53 ASP cc_start: 0.7773 (t70) cc_final: 0.7434 (t0) REVERT: V 30 HIS cc_start: 0.8906 (t70) cc_final: 0.8211 (t70) REVERT: V 32 ILE cc_start: 0.9412 (mp) cc_final: 0.8905 (mp) REVERT: V 39 ARG cc_start: 0.8499 (tpp80) cc_final: 0.8284 (tpp80) REVERT: V 48 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8118 (mp0) REVERT: V 68 LYS cc_start: 0.8976 (ttpt) cc_final: 0.8435 (tppt) REVERT: V 80 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8169 (tppt) REVERT: W 73 HIS cc_start: 0.1739 (OUTLIER) cc_final: 0.1147 (t-90) REVERT: Y 14 GLU cc_start: 0.9475 (tm-30) cc_final: 0.9233 (tm-30) REVERT: Y 23 ARG cc_start: 0.9264 (mmm160) cc_final: 0.8960 (mmm160) REVERT: Y 28 ARG cc_start: 0.9446 (tpp80) cc_final: 0.8899 (mmm-85) REVERT: Y 60 GLN cc_start: 0.9068 (mm-40) cc_final: 0.8772 (mp10) REVERT: Y 77 ASN cc_start: 0.9264 (m-40) cc_final: 0.8852 (p0) REVERT: Z 12 ASP cc_start: 0.7177 (m-30) cc_final: 0.6741 (m-30) REVERT: Z 23 GLU cc_start: 0.5621 (pm20) cc_final: 0.5375 (pm20) REVERT: Z 43 GLU cc_start: 0.9307 (mt-10) cc_final: 0.9066 (mt-10) REVERT: Z 53 LYS cc_start: 0.8872 (pptt) cc_final: 0.8660 (pptt) REVERT: 8 39 LEU cc_start: 0.6722 (tp) cc_final: 0.6069 (tt) REVERT: 8 40 ARG cc_start: 0.7595 (ttt180) cc_final: 0.7181 (mmt90) REVERT: 8 52 TYR cc_start: 0.7755 (OUTLIER) cc_final: 0.6430 (m-10) REVERT: 8 77 TYR cc_start: 0.7620 (m-10) cc_final: 0.7354 (m-10) outliers start: 322 outliers final: 280 residues processed: 1889 average time/residue: 1.3051 time to fit residues: 4293.3410 Evaluate side-chains 2012 residues out of total 5009 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1721 time to evaluate : 5.532 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 20 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 199 SER Chi-restraints excluded: chain d residue 55 SER Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 5 ASP Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 67 THR Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 121 PHE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 158 THR Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain h residue 27 VAL Chi-restraints excluded: chain h residue 50 VAL Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 16 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 34 ILE Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 93 ASN Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 36 LEU Chi-restraints excluded: chain j residue 44 TYR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 12 ASP Chi-restraints excluded: chain k residue 21 CYS Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 66 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 68 SER Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 29 VAL 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 65 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 45 SER Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 63 LYS Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 112 GLU Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 4 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 35 SER Chi-restraints excluded: chain p residue 39 LEU 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 101 GLU Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 16 ILE 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 99 VAL Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 15 SER Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 37 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 65 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 42 GLU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 29 ILE Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 65 VAL Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 7 ARG Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 4 CYS Chi-restraints excluded: chain x residue 6 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 47 THR Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain y residue 23 ARG Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 6 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 29 GLN Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 119 GLN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 140 LEU Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain H residue 39 ARG Chi-restraints excluded: chain H residue 52 SER Chi-restraints excluded: chain H residue 82 ASP Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 27 ILE Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 123 MET Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 23 THR Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 116 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 78 PHE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 82 SER Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain O residue 13 PHE Chi-restraints excluded: chain O residue 22 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 71 ASP Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 120 CYS Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 65 TYR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 104 SER Chi-restraints excluded: chain Q residue 119 LYS Chi-restraints excluded: chain R residue 21 ILE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 92 ILE Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 34 GLU Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 15 LYS Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 73 HIS Chi-restraints excluded: chain X residue 10 ILE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 224 VAL Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 20 ILE Chi-restraints excluded: chain 8 residue 34 SER Chi-restraints excluded: chain 8 residue 52 TYR Chi-restraints excluded: chain 8 residue 85 GLU Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1055 random chunks: chunk 513 optimal weight: 5.9990 chunk 664 optimal weight: 30.0000 chunk 891 optimal weight: 30.0000 chunk 256 optimal weight: 0.9990 chunk 771 optimal weight: 10.0000 chunk 123 optimal weight: 50.0000 chunk 232 optimal weight: 0.9990 chunk 838 optimal weight: 50.0000 chunk 350 optimal weight: 9.9990 chunk 860 optimal weight: 10.0000 chunk 106 optimal weight: 8.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 36 ASN ** e 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 ASN l 104 GLN ** n 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 12 GLN ** v 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 8 GLN ** G 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 ASN ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 70 GLN I 130 ASN ** K 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 27 ASN ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 18 GLN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.096682 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.067706 restraints weight = 575727.021| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.069951 restraints weight = 174052.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 71)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.071249 restraints weight = 91767.602| |-----------------------------------------------------------------------------| r_work (final): 0.3221 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8430 moved from start: 0.4831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 160483 Z= 0.268 Angle : 0.691 17.147 239736 Z= 0.351 Chirality : 0.038 0.387 30614 Planarity : 0.005 0.071 13088 Dihedral : 23.646 179.765 79450 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 24.94 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.65 % Favored : 89.15 % Rotamer: Outliers : 5.91 % Allowed : 31.48 % Favored : 62.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.10), residues: 6036 helix: -0.71 (0.12), residues: 1846 sheet: -1.54 (0.17), residues: 929 loop : -2.31 (0.10), residues: 3261 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP G 103 HIS 0.025 0.001 HIS Q 95 PHE 0.034 0.002 PHE m 68 TYR 0.043 0.002 TYR I 75 ARG 0.012 0.001 ARG u 6 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59063.93 seconds wall clock time: 1021 minutes 52.11 seconds (61312.11 seconds total)