Starting phenix.real_space_refine on Tue Mar 26 15:06:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdj_21638/03_2024/6wdj_21638_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdj_21638/03_2024/6wdj_21638.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/6wdj_21638/03_2024/6wdj_21638.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdj_21638/03_2024/6wdj_21638.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdj_21638/03_2024/6wdj_21638_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdj_21638/03_2024/6wdj_21638_updated.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= 0.120 sd= 0.915 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 4803 5.49 5 S 154 5.16 5 C 75477 2.51 5 N 27960 2.21 5 O 41817 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 184": "OE1" <-> "OE2" Residue "b ASP 228": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ASP 103": "OD1" <-> "OD2" Residue "c ASP 108": "OD1" <-> "OD2" Residue "c PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d GLU 197": "OE1" <-> "OE2" Residue "e ASP 5": "OD1" <-> "OD2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ASP 112": "OD1" <-> "OD2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 55": "OD1" <-> "OD2" Residue "f GLU 129": "OE1" <-> "OE2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 114": "OE1" <-> "OE2" Residue "h GLU 17": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "h PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 98": "OE1" <-> "OE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i ASP 95": "OD1" <-> "OD2" Residue "i GLU 129": "OE1" <-> "OE2" Residue "j GLU 9": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j GLU 91": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j GLU 129": "OE1" <-> "OE2" Residue "k ASP 37": "OD1" <-> "OD2" Residue "k GLU 110": "OE1" <-> "OE2" Residue "k GLU 121": "OE1" <-> "OE2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ASP 81": "OD1" <-> "OD2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m GLU 47": "OE1" <-> "OE2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m GLU 75": "OE1" <-> "OE2" Residue "m GLU 90": "OE1" <-> "OE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 43": "OE1" <-> "OE2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n GLU 49": "OE1" <-> "OE2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ASP 106": "OD1" <-> "OD2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ASP 93": "OD1" <-> "OD2" 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 ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 96": "OD1" <-> "OD2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 23": "OE1" <-> "OE2" Residue "r GLU 34": "OE1" <-> "OE2" Residue "r GLU 37": "OE1" <-> "OE2" 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 "r ASP 95": "OD1" <-> "OD2" Residue "s GLU 2": "OE1" <-> "OE2" Residue "s GLU 52": "OE1" <-> "OE2" Residue "s ASP 77": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 4": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u GLU 59": "OE1" <-> "OE2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v PHE 2": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v GLU 69": "OE1" <-> "OE2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 59": "OD1" <-> "OD2" 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 GLU 6": "OE1" <-> "OE2" Residue "C GLU 31": "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 GLU 51": "OE1" <-> "OE2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 117": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G ASP 164": "OD1" <-> "OD2" Residue "G GLU 168": "OE1" <-> "OE2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H ASP 82": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ASP 111": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 144": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K ASP 72": "OD1" <-> "OD2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L GLU 73": "OE1" <-> "OE2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 14": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 78": "OE1" <-> "OE2" Residue "O GLU 81": "OE1" <-> "OE2" Residue "P ASP 71": "OD1" <-> "OD2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q ASP 88": "OD1" <-> "OD2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "R TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "T GLU 5": "OE1" <-> "OE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 19": "OE1" <-> "OE2" Residue "W ASP 21": "OD1" <-> "OD2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "X ASP 26": "OD1" <-> "OD2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Z GLU 7": "OE1" <-> "OE2" 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 ASP 16": "OD1" <-> "OD2" Residue "a GLU 40": "OE1" <-> "OE2" Residue "a ASP 43": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ASP 181": "OD1" <-> "OD2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 150211 Number of models: 1 Model: "" Number of chains: 59 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 210, 'rna2p_pyr': 92, 'rna3p_pur': 1464, 'rna3p_pyr': 1137} Link IDs: {'rna2p': 302, 'rna3p': 2600} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 4, 'rna3p_pur': 34, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 6, 'rna3p_pur': 33, 'rna3p_pyr': 31} Link IDs: {'rna2p': 12, 'rna3p': 63} Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Time building chain proxies: 57.27, per 1000 atoms: 0.38 Number of scatterers: 150211 At special positions: 0 Unit cell: (279.93, 269.266, 243.939, 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 154 16.00 P 4803 15.00 O 41817 8.00 N 27960 7.00 C 75477 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 61.91 Conformation dependent library (CDL) restraints added in 6.9 seconds 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11074 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 185 helices and 70 sheets defined 38.8% alpha, 17.2% beta 1424 base pairs and 2932 stacking pairs defined. Time for finding SS restraints: 74.43 Creating SS restraints... Processing helix chain 'b' and resid 29 through 34 removed outlier: 4.268A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 29 through 34' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.966A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 198 through 203 removed outlier: 5.854A pdb=" N VAL b 203 " --> pdb=" O HIS b 199 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.068A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.741A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N ASN b 225 " --> pdb=" O GLY b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 225' Processing helix chain 'b' and resid 259 through 267 removed outlier: 6.383A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'c' and resid 61 through 72 removed outlier: 4.051A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.028A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 40 removed outlier: 4.021A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.576A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 4.118A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 4.021A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA d 161 " --> pdb=" O LEU d 157 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.502A pdb=" N PHE d 183 " --> pdb=" O SER d 179 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.691A pdb=" N ASP e 5 " --> pdb=" O ALA e 1 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N TYR e 6 " --> pdb=" O LYS e 2 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 4.508A pdb=" N ASP e 45 " --> pdb=" O GLU e 41 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 41 through 46' Processing helix chain 'e' and resid 47 through 61 removed outlier: 3.834A pdb=" N ASP e 55 " --> pdb=" O ASN e 51 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU e 56 " --> pdb=" O ALA e 52 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 3.961A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG e 101 " --> pdb=" O GLU e 97 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 141 through 146 removed outlier: 6.951A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ASP e 146 " --> pdb=" O TYR e 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 141 through 146' Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.073A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 138 removed outlier: 3.842A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.114A pdb=" N ALA f 6 " --> pdb=" O ARG f 2 " (cutoff:3.500A) Proline residue: f 7 - end of helix Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.528A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.503A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP f 146 " --> pdb=" O GLN f 142 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU f 147 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG f 148 " --> pdb=" O ALA f 144 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 28 Processing helix chain 'g' and resid 29 through 34 removed outlier: 3.551A pdb=" N GLN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.635A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 73 removed outlier: 5.434A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU g 58 " --> pdb=" O LEU g 54 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.030A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 4.261A pdb=" N GLN h 9 " --> pdb=" O LEU h 5 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER h 16 " --> pdb=" O VAL h 12 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 4.152A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU h 40 " --> pdb=" O ASP h 36 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU h 47 " --> pdb=" O LYS h 43 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA h 48 " --> pdb=" O ALA h 44 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 70 removed outlier: 4.099A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix No H-bonds generated for 'chain 'h' and resid 62 through 70' Processing helix chain 'h' and resid 94 through 106 removed outlier: 3.994A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 77 removed outlier: 3.685A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.210A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE h 113 " --> pdb=" O ALA h 110 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 109 through 114' Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.982A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY i 28 " --> pdb=" O GLY i 24 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.593A pdb=" N ALA i 43 " --> pdb=" O LYS i 39 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP i 46 " --> pdb=" O ASN i 42 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.928A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA i 82 " --> pdb=" O LEU i 78 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.531A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.570A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.549A pdb=" N LEU j 28 " --> pdb=" O THR j 24 " (cutoff:3.500A) Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.458A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.997A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'j' and resid 130 through 135 removed outlier: 5.344A pdb=" N ALA j 133 " --> pdb=" O HIS j 130 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ALA j 134 " --> pdb=" O ASN j 131 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 120 removed outlier: 6.352A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA k 119 " --> pdb=" O ILE k 115 " (cutoff:3.500A) Proline residue: k 120 - end of helix Processing helix chain 'l' and resid 37 through 42 removed outlier: 4.046A pdb=" N ARG l 41 " --> pdb=" O GLY l 37 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N SER l 42 " --> pdb=" O GLN l 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 37 through 42' Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.866A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 3.939A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 85 removed outlier: 3.776A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LYS l 84 " --> pdb=" O SER l 80 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL l 85 " --> pdb=" O ASP l 81 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 85' Processing helix chain 'l' and resid 93 through 99 removed outlier: 5.868A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.580A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA l 138 " --> pdb=" O ALA l 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 4.092A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.509A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 Processing helix chain 'n' and resid 37 through 58 removed outlier: 5.029A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.914A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.954A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 88 removed outlier: 4.404A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N LEU n 83 " --> pdb=" O LEU n 79 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY n 84 " --> pdb=" O PHE n 80 " (cutoff:3.500A) Proline residue: n 85 - end of helix removed outlier: 4.262A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 20 removed outlier: 3.597A pdb=" N ALA o 6 " --> pdb=" O ASP o 2 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 4.645A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.528A pdb=" N ASP o 108 " --> pdb=" O GLN o 104 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY o 114 " --> pdb=" O ALA o 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.863A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 3.561A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 98 through 103' Processing helix chain 'p' and resid 104 through 109 removed outlier: 5.925A pdb=" N ILE p 109 " --> pdb=" O LYS p 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.465A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG q 10 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS q 15 " --> pdb=" O ALA q 11 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.483A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 35 through 72 removed outlier: 3.508A pdb=" N ALA q 45 " --> pdb=" O ALA q 41 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.561A pdb=" N GLY q 81 " --> pdb=" O LYS q 77 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.659A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 22 removed outlier: 3.715A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.743A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE s 35 " --> pdb=" O GLN s 31 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.545A pdb=" N VAL s 45 " --> pdb=" O LYS s 41 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 3.710A pdb=" N LEU t 8 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 removed outlier: 3.743A pdb=" N SER t 21 " --> pdb=" O SER t 17 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N THR t 22 " --> pdb=" O GLU t 18 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.542A pdb=" N ALA t 46 " --> pdb=" O GLU t 42 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.643A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N ALA u 70 " --> pdb=" O VAL u 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 65 through 70' Processing helix chain 'v' and resid 13 through 24 removed outlier: 3.565A pdb=" N ALA v 22 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 52 removed outlier: 4.858A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET v 50 " --> pdb=" O LYS v 46 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 59 removed outlier: 4.764A pdb=" N TYR v 57 " --> pdb=" O LYS v 53 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.805A 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 1 through 7 removed outlier: 3.758A pdb=" N GLU y 5 " --> pdb=" O MET y 1 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 1 through 7' Processing helix chain 'y' and resid 9 through 23 removed outlier: 3.509A pdb=" N LEU y 14 " --> pdb=" O SER y 10 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU y 21 " --> pdb=" O GLU y 17 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 35 removed outlier: 3.617A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY y 35 " --> pdb=" O GLN y 31 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 62 removed outlier: 5.362A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG y 47 " --> pdb=" O LEU y 43 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG y 48 " --> pdb=" O LYS y 44 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.529A pdb=" N LYS z 20 " --> pdb=" O LEU z 16 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.622A pdb=" N VAL z 50 " --> pdb=" O MET z 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.621A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.530A pdb=" N SER D 15 " --> pdb=" O LYS D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 24 removed outlier: 4.567A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 38 Processing helix chain 'E' and resid 6 through 14 removed outlier: 3.582A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N LYS E 14 " --> pdb=" O ALA E 10 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 5.304A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N ALA E 36 " --> pdb=" O LEU E 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 31 through 36' Processing helix chain 'E' and resid 37 through 45 removed outlier: 3.675A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 50 through 62 removed outlier: 3.564A pdb=" N LEU E 54 " --> pdb=" O SER E 50 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N VAL E 57 " --> pdb=" O ASP E 53 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'F' and resid 30 through 35 removed outlier: 4.262A pdb=" N LYS F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N GLN F 35 " --> pdb=" O PRO F 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 30 through 35' Processing helix chain 'G' and resid 4 through 12 Processing helix chain 'G' and resid 41 through 63 Proline residue: G 47 - end of helix removed outlier: 3.706A pdb=" N ILE G 59 " --> pdb=" O GLU G 55 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS G 63 " --> pdb=" O ILE G 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 87 removed outlier: 4.470A pdb=" N GLU G 77 " --> pdb=" O ARG G 73 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ALA G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU G 84 " --> pdb=" O LYS G 80 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 123 removed outlier: 4.548A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.528A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N THR G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 124 through 129' Processing helix chain 'G' and resid 130 through 147 removed outlier: 3.863A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 removed outlier: 4.275A pdb=" N GLU G 168 " --> pdb=" O ASP G 164 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS G 169 " --> pdb=" O ALA G 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 164 through 169' Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.814A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 191 through 196 removed outlier: 4.358A pdb=" N VAL G 195 " --> pdb=" O ASP G 191 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP G 196 " --> pdb=" O PRO G 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 191 through 196' Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.510A pdb=" N THR G 219 " --> pdb=" O ALA G 215 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL G 220 " --> pdb=" O VAL G 216 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG G 221 " --> pdb=" O ALA G 217 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLU G 222 " --> pdb=" O ALA G 218 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY G 223 " --> pdb=" O THR G 219 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 103 Processing helix chain 'H' and resid 5 through 13 removed outlier: 3.819A pdb=" N ILE H 9 " --> pdb=" O HIS H 5 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ILE H 13 " --> pdb=" O ILE H 9 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 5 through 13' Processing helix chain 'H' and resid 27 through 47 removed outlier: 3.765A pdb=" N ASP H 33 " --> pdb=" O ALA H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.595A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.783A pdb=" N VAL H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 4.079A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.547A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA H 136 " --> pdb=" O ALA H 132 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL H 137 " --> pdb=" O MET H 133 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 3.952A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.535A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.653A pdb=" N TYR I 74 " --> pdb=" O GLN I 70 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 96 removed outlier: 4.549A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 removed outlier: 3.511A pdb=" N GLY I 105 " --> pdb=" O VAL I 101 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.721A pdb=" N HIS I 119 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 6.033A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA I 157 " --> pdb=" O ARG I 153 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 5.449A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.502A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU I 202 " --> pdb=" O LEU I 198 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 195 through 205' Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.615A pdb=" N GLN J 60 " --> pdb=" O PRO J 56 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.502A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLY J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.647A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.697A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.563A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 14 through 31 removed outlier: 3.668A pdb=" N VAL K 18 " --> pdb=" O GLN K 14 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.641A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE K 29 " --> pdb=" O TYR K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.757A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N THR K 76 " --> pdb=" O ASP K 72 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 3.542A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU L 29 " --> pdb=" O PHE L 25 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N VAL L 31 " --> pdb=" O ASN L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.624A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG L 52 " --> pdb=" O THR L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.680A pdb=" N VAL L 63 " --> pdb=" O GLU L 59 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.839A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ALA L 99 " --> pdb=" O ARG L 95 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.724A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 132 through 148 removed outlier: 4.029A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.667A pdb=" N ASP M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY M 16 " --> pdb=" O ARG M 12 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.514A pdb=" N ALA M 34 " --> pdb=" O LYS M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 Processing helix chain 'N' and resid 33 through 38 removed outlier: 3.968A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 53 removed outlier: 5.026A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.984A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.647A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.585A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 32 removed outlier: 4.954A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.416A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 4.324A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 73 removed outlier: 5.030A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.395A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 5.382A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 21 removed outlier: 3.627A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.538A pdb=" N LYS R 30 " --> pdb=" O LYS R 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 63 removed outlier: 3.565A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 83 removed outlier: 3.736A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 removed outlier: 3.809A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.675A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.568A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.592A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.777A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 42 removed outlier: 4.102A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.566A pdb=" N ARG T 53 " --> pdb=" O HIS T 49 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG T 62 " --> pdb=" O MET T 58 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR T 68 " --> pdb=" O LYS T 64 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.534A pdb=" N HIS U 59 " --> pdb=" O ASP U 55 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL U 61 " --> pdb=" O ILE U 57 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.753A pdb=" N ALA U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LYS U 76 " --> pdb=" O ALA U 72 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.016A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.737A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 65 Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.545A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.358A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 7 through 41 removed outlier: 3.916A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS Y 18 " --> pdb=" O GLU Y 14 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA Y 36 " --> pdb=" O LYS Y 32 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA Y 37 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU Y 39 " --> pdb=" O TYR Y 35 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 removed outlier: 3.655A pdb=" N MET Y 53 " --> pdb=" O ALA Y 49 " (cutoff:3.500A) Proline residue: Y 55 - end of helix removed outlier: 3.536A pdb=" N ASP Y 58 " --> pdb=" O GLN Y 54 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.354A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA Y 72 " --> pdb=" O LYS Y 68 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS Y 84 " --> pdb=" O ALA Y 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.019A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N CYS Z 22 " --> pdb=" O PHE Z 18 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU Z 23 " --> pdb=" O LYS Z 19 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 34 removed outlier: 4.323A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N ARG Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.582A pdb=" N THR Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU Z 59 " --> pdb=" O HIS Z 55 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG Z 61 " --> pdb=" O LYS Z 57 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.638A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE a 11 " --> pdb=" O ARG a 7 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 35 removed outlier: 3.844A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA a 34 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.850A pdb=" N LYS a 200 " --> pdb=" O LEU a 196 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 1 through 4 Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.529A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 161 through 164 removed outlier: 7.178A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU b 175 " --> pdb=" O GLU b 179 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 90 through 96 removed outlier: 6.660A pdb=" N ALA b 91 " --> pdb=" O TYR b 102 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N TYR b 102 " --> pdb=" O ALA b 91 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL b 93 " --> pdb=" O ARG b 100 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ARG b 100 " --> pdb=" O VAL b 93 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N TYR b 95 " --> pdb=" O GLY b 98 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 3 through 7 removed outlier: 6.918A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLU c 168 " --> pdb=" O SER c 113 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 10 through 16 removed outlier: 3.991A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE c 27 " --> pdb=" O LEU c 187 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 79 through 83 removed outlier: 6.824A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.760A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 2 through 5 No H-bonds generated for sheet with id= 9 Processing sheet with id= 10, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.670A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 64 through 68 removed outlier: 3.961A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU e 90 " --> pdb=" O ILE e 33 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE e 33 " --> pdb=" O LEU e 90 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 8.091A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N THR e 157 " --> pdb=" O GLY e 125 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLY e 125 " --> pdb=" O THR e 157 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 15 through 18 removed outlier: 3.525A pdb=" N ASP f 15 " --> pdb=" O LYS f 26 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 40 through 44 Processing sheet with id= 14, first strand: chain 'f' and resid 81 through 88 removed outlier: 3.522A pdb=" N ILE f 130 " --> pdb=" O LEU f 86 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.712A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 76 through 81 removed outlier: 6.681A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE g 80 " --> pdb=" O ASN g 145 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N PHE g 132 " --> pdb=" O ALA g 140 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'h' and resid 25 through 28 removed outlier: 4.241A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER h 85 " --> pdb=" O ALA h 25 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'i' and resid 6 through 11 removed outlier: 5.575A pdb=" N ALA i 6 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N VAL i 60 " --> pdb=" O ALA i 6 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL i 8 " --> pdb=" O ILE i 58 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N TYR i 61 " --> pdb=" O SER i 65 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'j' and resid 14 through 19 removed outlier: 3.506A pdb=" N LEU j 57 " --> pdb=" O VAL j 18 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 74 through 78 removed outlier: 7.401A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 18 through 21 removed outlier: 3.758A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'm' and resid 38 through 41 Processing sheet with id= 23, first strand: chain 'm' and resid 62 through 65 removed outlier: 3.675A pdb=" N LYS m 62 " --> pdb=" O ASP m 106 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.541A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL m 131 " --> pdb=" O GLY m 32 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LYS m 34 " --> pdb=" O THR m 129 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'n' and resid 33 through 36 removed outlier: 6.943A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.881A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'p' and resid 48 through 52 removed outlier: 3.525A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N THR p 59 " --> pdb=" O ILE p 47 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 56 through 63 removed outlier: 7.734A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.262A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLU r 31 " --> pdb=" O VAL r 63 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 57 through 60 removed outlier: 4.453A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER r 102 " --> pdb=" O VAL r 58 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY r 100 " --> pdb=" O LYS r 60 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 65 through 72 removed outlier: 3.542A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 's' and resid 2 through 8 removed outlier: 4.338A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL s 105 " --> pdb=" O ALA s 5 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ARG s 99 " --> pdb=" O SER s 12 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER s 12 " --> pdb=" O ARG s 99 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 69 through 72 removed outlier: 6.809A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 's' and resid 73 through 79 removed outlier: 3.503A pdb=" N LYS s 73 " --> pdb=" O VAL s 106 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N PHE s 75 " --> pdb=" O THR s 104 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR s 104 " --> pdb=" O PHE s 75 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 't' and resid 29 through 33 removed outlier: 3.558A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.956A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'u' and resid 82 through 86 removed outlier: 3.525A pdb=" N VAL u 92 " --> pdb=" O ARG u 85 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'v' and resid 2 through 5 removed outlier: 4.853A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'v' and resid 37 through 41 removed outlier: 3.929A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS v 88 " --> pdb=" O GLN v 78 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 41 through 44 removed outlier: 7.160A pdb=" N ILE w 78 " --> pdb=" O GLY w 44 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU w 79 " --> pdb=" O LYS w 62 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'w' and resid 46 through 50 removed outlier: 7.642A pdb=" N ASN w 46 " --> pdb=" O LYS w 58 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE w 56 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N THR w 54 " --> pdb=" O GLY w 50 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.523A pdb=" N VAL x 12 " --> pdb=" O PHE x 28 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY x 14 " --> pdb=" O ARG x 26 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'z' and resid 32 through 38 removed outlier: 4.282A pdb=" N HIS z 33 " --> pdb=" O GLN z 8 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N THR z 7 " --> pdb=" O LYS z 55 " (cutoff:3.500A) removed outlier: 7.473A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'B' and resid 27 through 30 No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'C' and resid 7 through 11 Processing sheet with id= 46, first strand: chain 'C' and resid 34 through 38 removed outlier: 3.742A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.736A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'F' and resid 14 through 19 Processing sheet with id= 49, first strand: chain 'G' and resid 14 through 17 removed outlier: 6.399A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ILE G 40 " --> pdb=" O HIS G 14 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'G' and resid 88 through 91 removed outlier: 3.539A pdb=" N ILE G 163 " --> pdb=" O VAL G 69 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'H' and resid 18 through 21 removed outlier: 6.639A pdb=" N ASN H 18 " --> pdb=" O ILE H 54 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG H 58 " --> pdb=" O THR H 20 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'H' and resid 164 through 170 removed outlier: 3.560A pdb=" N ILE H 148 " --> pdb=" O GLU H 169 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 140 through 144 removed outlier: 6.775A pdb=" N MET I 177 " --> pdb=" O ILE I 144 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'J' and resid 10 through 15 removed outlier: 3.640A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.830A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ARG J 92 " --> pdb=" O TYR J 127 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N VAL J 122 " --> pdb=" O GLY J 103 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA J 124 " --> pdb=" O ILE J 105 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'J' and resid 31 through 40 removed outlier: 4.413A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ARG J 44 " --> pdb=" O ASP J 40 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'K' and resid 38 through 43 removed outlier: 5.154A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'L' and resid 71 through 76 removed outlier: 7.407A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS L 75 " --> pdb=" O VAL L 86 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL L 86 " --> pdb=" O LYS L 75 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 22 through 28 removed outlier: 7.172A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.972A pdb=" N SER M 73 " --> pdb=" O ALA M 129 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN M 75 " --> pdb=" O TYR M 127 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.434A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 42 through 52 removed outlier: 5.168A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 41 through 44 removed outlier: 3.569A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS P 86 " --> pdb=" O ILE P 22 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 28 through 31 Processing sheet with id= 65, first strand: chain 'Q' and resid 34 through 40 removed outlier: 4.970A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.762A pdb=" N GLN U 18 " --> pdb=" O ALA U 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 40 through 46 removed outlier: 4.016A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP V 56 " --> pdb=" O VAL V 11 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'X' and resid 29 through 33 removed outlier: 3.679A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 42 through 48 removed outlier: 4.556A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 59 through 65 removed outlier: 5.816A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY a 61 " --> pdb=" O TYR a 163 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR a 63 " --> pdb=" O VAL a 161 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL a 161 " --> pdb=" O THR a 63 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLY a 159 " --> pdb=" O LEU a 65 " (cutoff:3.500A) 1648 hydrogen bonds defined for protein. 4887 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3544 hydrogen bonds 5830 hydrogen bond angles 0 basepair planarities 1424 basepair parallelities 2932 stacking parallelities Total time for adding SS restraints: 283.71 Time building geometry restraints manager: 67.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 24538 1.33 - 1.45: 67050 1.45 - 1.58: 61736 1.58 - 1.70: 9606 1.70 - 1.82: 278 Bond restraints: 163208 Sorted by residual: bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.489 -0.038 1.60e-02 3.91e+03 5.64e+00 bond pdb=" CA PRO i 21 " pdb=" C PRO i 21 " ideal model delta sigma weight residual 1.517 1.539 -0.022 9.30e-03 1.16e+04 5.63e+00 bond pdb=" CA THR O 32 " pdb=" CB THR O 32 " ideal model delta sigma weight residual 1.522 1.552 -0.030 1.27e-02 6.20e+03 5.49e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.488 -0.037 1.60e-02 3.91e+03 5.23e+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 5.13e+00 ... (remaining 163203 not shown) Histogram of bond angle deviations from ideal: 99.49 - 106.39: 29654 106.39 - 113.30: 95293 113.30 - 120.20: 60332 120.20 - 127.11: 47175 127.11 - 134.01: 11735 Bond angle restraints: 244189 Sorted by residual: angle pdb=" N LEU l 95 " pdb=" CA LEU l 95 " pdb=" C LEU l 95 " ideal model delta sigma weight residual 112.89 102.07 10.82 1.24e+00 6.50e-01 7.61e+01 angle pdb=" N GLU m 110 " pdb=" CA GLU m 110 " pdb=" C GLU m 110 " ideal model delta sigma weight residual 111.75 121.67 -9.92 1.28e+00 6.10e-01 6.01e+01 angle pdb=" N GLN c 150 " pdb=" CA GLN c 150 " pdb=" C GLN c 150 " ideal model delta sigma weight residual 111.71 120.58 -8.87 1.15e+00 7.56e-01 5.95e+01 angle pdb=" N LYS u 96 " pdb=" CA LYS u 96 " pdb=" C LYS u 96 " ideal model delta sigma weight residual 110.55 100.23 10.32 1.35e+00 5.49e-01 5.84e+01 angle pdb=" N GLU h 114 " pdb=" CA GLU h 114 " pdb=" C GLU h 114 " ideal model delta sigma weight residual 110.97 119.18 -8.21 1.09e+00 8.42e-01 5.67e+01 ... (remaining 244184 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 93831 36.00 - 71.99: 9563 71.99 - 107.99: 1223 107.99 - 143.99: 10 143.99 - 179.99: 16 Dihedral angle restraints: 104643 sinusoidal: 87483 harmonic: 17160 Sorted by residual: dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 27.07 172.93 1 1.50e+01 4.44e-03 8.50e+01 dihedral pdb=" O4' U 5 55 " pdb=" C1' U 5 55 " pdb=" N1 U 5 55 " pdb=" C2 U 5 55 " ideal model delta sinusoidal sigma weight residual 200.00 39.28 160.72 1 1.50e+01 4.44e-03 8.29e+01 dihedral pdb=" O4' U 11911 " pdb=" C1' U 11911 " pdb=" N1 U 11911 " pdb=" C2 U 11911 " ideal model delta sinusoidal sigma weight residual 200.00 41.92 158.08 1 1.50e+01 4.44e-03 8.22e+01 ... (remaining 104640 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 20538 0.085 - 0.171: 9885 0.171 - 0.256: 734 0.256 - 0.342: 68 0.342 - 0.427: 10 Chirality restraints: 31235 Sorted by residual: 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 2.01 0.43 2.00e-01 2.50e+01 4.56e+00 chirality pdb=" C3' A 31201 " pdb=" C4' A 31201 " pdb=" O3' A 31201 " pdb=" C2' A 31201 " both_signs ideal model delta sigma weight residual False -2.74 -2.35 -0.40 2.00e-01 2.50e+01 3.91e+00 chirality pdb=" CA LYS P 125 " pdb=" N LYS P 125 " pdb=" C LYS P 125 " pdb=" CB LYS P 125 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.80e+00 ... (remaining 31232 not shown) Planarity restraints: 13083 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G 3 413 " 0.090 2.00e-02 2.50e+03 3.67e-02 4.04e+01 pdb=" N9 G 3 413 " -0.009 2.00e-02 2.50e+03 pdb=" C8 G 3 413 " -0.040 2.00e-02 2.50e+03 pdb=" N7 G 3 413 " -0.032 2.00e-02 2.50e+03 pdb=" C5 G 3 413 " -0.015 2.00e-02 2.50e+03 pdb=" C6 G 3 413 " 0.017 2.00e-02 2.50e+03 pdb=" O6 G 3 413 " 0.053 2.00e-02 2.50e+03 pdb=" N1 G 3 413 " 0.015 2.00e-02 2.50e+03 pdb=" C2 G 3 413 " -0.009 2.00e-02 2.50e+03 pdb=" N2 G 3 413 " -0.016 2.00e-02 2.50e+03 pdb=" N3 G 3 413 " -0.027 2.00e-02 2.50e+03 pdb=" C4 G 3 413 " -0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12109 " 0.074 2.00e-02 2.50e+03 4.05e-02 3.70e+01 pdb=" N1 U 12109 " -0.002 2.00e-02 2.50e+03 pdb=" C2 U 12109 " -0.014 2.00e-02 2.50e+03 pdb=" O2 U 12109 " -0.029 2.00e-02 2.50e+03 pdb=" N3 U 12109 " -0.012 2.00e-02 2.50e+03 pdb=" C4 U 12109 " -0.013 2.00e-02 2.50e+03 pdb=" O4 U 12109 " 0.072 2.00e-02 2.50e+03 pdb=" C5 U 12109 " -0.040 2.00e-02 2.50e+03 pdb=" C6 U 12109 " -0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 11828 " -0.082 2.00e-02 2.50e+03 3.47e-02 3.62e+01 pdb=" N9 G 11828 " 0.004 2.00e-02 2.50e+03 pdb=" C8 G 11828 " 0.039 2.00e-02 2.50e+03 pdb=" N7 G 11828 " 0.037 2.00e-02 2.50e+03 pdb=" C5 G 11828 " 0.014 2.00e-02 2.50e+03 pdb=" C6 G 11828 " -0.017 2.00e-02 2.50e+03 pdb=" O6 G 11828 " -0.053 2.00e-02 2.50e+03 pdb=" N1 G 11828 " -0.013 2.00e-02 2.50e+03 pdb=" C2 G 11828 " 0.009 2.00e-02 2.50e+03 pdb=" N2 G 11828 " 0.020 2.00e-02 2.50e+03 pdb=" N3 G 11828 " 0.021 2.00e-02 2.50e+03 pdb=" C4 G 11828 " 0.021 2.00e-02 2.50e+03 ... (remaining 13080 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 9466 2.71 - 3.26: 133945 3.26 - 3.80: 286019 3.80 - 4.35: 379808 4.35 - 4.90: 512714 Nonbonded interactions: 1321952 Sorted by model distance: nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.162 2.440 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.281 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.282 2.440 nonbonded pdb=" O HIS T 45 " pdb=" N LYS T 47 " model vdw 2.287 2.520 nonbonded pdb=" OG1 THR j 65 " pdb=" OP2 U 11141 " model vdw 2.326 2.440 ... (remaining 1321947 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '5' and resid 1 through 76) selection = chain '6' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.170 Extract box with map and model: 11.130 Check model and map are aligned: 1.610 Set scattering table: 1.010 Process input model: 585.710 Find NCS groups from input model: 3.280 Set up NCS constraints: 0.570 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: 0.040 Load rotamer database and sin/cos tables:2.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 607.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7979 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 163208 Z= 0.341 Angle : 0.956 14.042 244189 Z= 0.628 Chirality : 0.081 0.427 31235 Planarity : 0.007 0.091 13083 Dihedral : 21.929 179.987 93569 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 1.69 % Allowed : 11.00 % Favored : 87.31 % Rotamer: Outliers : 0.41 % Allowed : 5.91 % Favored : 93.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.77 (0.09), residues: 5919 helix: -3.54 (0.08), residues: 1725 sheet: -2.78 (0.14), residues: 979 loop : -3.11 (0.09), residues: 3215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.005 TRP e 96 HIS 0.001 0.000 HIS C 45 PHE 0.029 0.004 PHE U 16 TYR 0.044 0.005 TYR L 84 ARG 0.006 0.001 ARG D 21 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 2307 time to evaluate : 6.325 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: b 8 THR cc_start: 0.9274 (t) cc_final: 0.9048 (p) REVERT: b 24 HIS cc_start: 0.7759 (t70) cc_final: 0.7063 (t70) REVERT: b 94 LEU cc_start: 0.8256 (tp) cc_final: 0.7889 (tp) REVERT: b 100 ARG cc_start: 0.7856 (mtt180) cc_final: 0.7637 (mmt90) REVERT: b 109 LEU cc_start: 0.8967 (tp) cc_final: 0.8722 (tt) REVERT: b 182 LYS cc_start: 0.8930 (mttt) cc_final: 0.8713 (mtmm) REVERT: c 4 LEU cc_start: 0.8203 (mt) cc_final: 0.7477 (mt) REVERT: c 5 VAL cc_start: 0.8452 (p) cc_final: 0.8222 (p) REVERT: c 12 THR cc_start: 0.9087 (m) cc_final: 0.8797 (m) REVERT: c 80 TRP cc_start: 0.8392 (m-90) cc_final: 0.7845 (m-90) REVERT: c 81 GLU cc_start: 0.8170 (tt0) cc_final: 0.7370 (mt-10) REVERT: c 82 PHE cc_start: 0.8649 (m-80) cc_final: 0.8049 (m-80) REVERT: c 83 ARG cc_start: 0.8534 (mmm-85) cc_final: 0.8086 (mtp85) REVERT: c 88 GLU cc_start: 0.6131 (pm20) cc_final: 0.5728 (pm20) REVERT: c 101 PHE cc_start: 0.8311 (m-10) cc_final: 0.7881 (m-80) REVERT: c 126 ASN cc_start: 0.8163 (t0) cc_final: 0.7748 (t0) REVERT: c 165 MET cc_start: 0.8767 (tmm) cc_final: 0.8412 (tmm) REVERT: c 181 ASP cc_start: 0.8341 (t70) cc_final: 0.7450 (t0) REVERT: d 73 ILE cc_start: 0.8751 (mp) cc_final: 0.8534 (mt) REVERT: d 99 LYS cc_start: 0.8675 (mttt) cc_final: 0.8205 (ttpt) REVERT: d 139 LYS cc_start: 0.9332 (tttt) cc_final: 0.9101 (ttmm) REVERT: d 146 VAL cc_start: 0.9185 (t) cc_final: 0.8946 (p) REVERT: e 4 HIS cc_start: 0.7970 (t-170) cc_final: 0.7767 (t70) REVERT: e 5 ASP cc_start: 0.8693 (p0) cc_final: 0.7900 (t0) REVERT: e 9 ASP cc_start: 0.9164 (m-30) cc_final: 0.8481 (m-30) REVERT: e 19 PHE cc_start: 0.8524 (m-80) cc_final: 0.7982 (m-80) REVERT: e 25 MET cc_start: 0.9162 (mmp) cc_final: 0.8869 (mmt) REVERT: e 33 ILE cc_start: 0.9379 (mt) cc_final: 0.9054 (mp) REVERT: e 48 LEU cc_start: 0.9170 (tp) cc_final: 0.8959 (tp) REVERT: e 55 ASP cc_start: 0.8384 (m-30) cc_final: 0.8091 (t70) REVERT: e 89 THR cc_start: 0.6746 (m) cc_final: 0.6464 (m) REVERT: e 90 LEU cc_start: 0.8583 (pt) cc_final: 0.8164 (pt) REVERT: e 97 GLU cc_start: 0.8820 (tp30) cc_final: 0.8267 (tm-30) REVERT: e 119 LYS cc_start: 0.8901 (mttp) cc_final: 0.8444 (mmmt) REVERT: e 121 PHE cc_start: 0.8647 (m-80) cc_final: 0.8081 (m-80) REVERT: e 126 ASN cc_start: 0.7182 (m-40) cc_final: 0.6784 (m110) REVERT: e 127 TYR cc_start: 0.8694 (t80) cc_final: 0.8384 (t80) REVERT: e 128 SER cc_start: 0.9194 (t) cc_final: 0.8991 (t) REVERT: e 132 ARG cc_start: 0.8335 (mtt-85) cc_final: 0.7997 (tpt170) REVERT: e 133 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8184 (mm-30) REVERT: e 136 ILE cc_start: 0.9394 (pt) cc_final: 0.9162 (mt) REVERT: e 137 PHE cc_start: 0.9335 (m-80) cc_final: 0.9083 (m-10) REVERT: e 141 ASP cc_start: 0.8515 (t70) cc_final: 0.8018 (t0) REVERT: e 143 ASP cc_start: 0.8979 (m-30) cc_final: 0.8534 (p0) REVERT: e 173 ASP cc_start: 0.8091 (m-30) cc_final: 0.7420 (t0) REVERT: f 19 ASN cc_start: 0.8925 (m-40) cc_final: 0.8711 (p0) REVERT: f 44 HIS cc_start: 0.8051 (t-170) cc_final: 0.7385 (t-170) REVERT: f 106 LEU cc_start: 0.9358 (mt) cc_final: 0.9117 (mt) REVERT: f 133 LYS cc_start: 0.8905 (tptp) cc_final: 0.8586 (tptt) REVERT: f 148 ARG cc_start: 0.8652 (mmm-85) cc_final: 0.8442 (ttm110) REVERT: f 151 ARG cc_start: 0.7668 (tpp-160) cc_final: 0.6944 (ttm-80) REVERT: g 1 MET cc_start: 0.8752 (mmm) cc_final: 0.7999 (mmm) REVERT: g 8 LYS cc_start: 0.8600 (tptt) cc_final: 0.8347 (tppt) REVERT: g 20 ASN cc_start: 0.7981 (t0) cc_final: 0.7385 (p0) REVERT: g 38 PRO cc_start: 0.9129 (Cg_exo) cc_final: 0.8898 (Cg_endo) REVERT: g 114 GLU cc_start: 0.8293 (mp0) cc_final: 0.7610 (tt0) REVERT: g 135 HIS cc_start: 0.8641 (t-90) cc_final: 0.8144 (t70) REVERT: h 38 MET cc_start: 0.8093 (mmt) cc_final: 0.7475 (mmm) REVERT: h 65 GLU cc_start: 0.6583 (tt0) cc_final: 0.6332 (tt0) REVERT: j 25 LEU cc_start: 0.9159 (tp) cc_final: 0.8955 (tp) REVERT: j 121 LYS cc_start: 0.8365 (mmtp) cc_final: 0.7900 (mmtt) REVERT: j 123 LYS cc_start: 0.8525 (mmtp) cc_final: 0.8302 (mmmt) REVERT: j 128 ASN cc_start: 0.8471 (t0) cc_final: 0.8213 (t0) REVERT: j 129 GLU cc_start: 0.8404 (tp30) cc_final: 0.8161 (tp30) REVERT: k 23 LYS cc_start: 0.8759 (tppt) cc_final: 0.8477 (mmmm) REVERT: k 29 HIS cc_start: 0.8264 (t-90) cc_final: 0.8035 (m170) REVERT: k 53 LYS cc_start: 0.7568 (pttp) cc_final: 0.7278 (mmtt) REVERT: k 54 LYS cc_start: 0.8208 (tmmt) cc_final: 0.8005 (ttpt) REVERT: k 61 VAL cc_start: 0.8696 (p) cc_final: 0.8402 (m) REVERT: k 78 ARG cc_start: 0.7330 (mtm-85) cc_final: 0.7034 (mtm180) REVERT: l 76 GLU cc_start: 0.8637 (pt0) cc_final: 0.8021 (mt-10) REVERT: l 85 VAL cc_start: 0.8623 (t) cc_final: 0.8373 (t) REVERT: l 121 THR cc_start: 0.8141 (m) cc_final: 0.7547 (m) REVERT: l 135 ILE cc_start: 0.8601 (tp) cc_final: 0.8051 (tp) REVERT: m 6 ARG cc_start: 0.8345 (mtt90) cc_final: 0.7999 (mtp85) REVERT: m 8 LYS cc_start: 0.8264 (ttmt) cc_final: 0.8040 (ttpt) REVERT: m 53 MET cc_start: 0.8136 (ttm) cc_final: 0.7898 (mtp) REVERT: m 75 GLU cc_start: 0.8341 (tp30) cc_final: 0.7965 (tp30) REVERT: m 82 MET cc_start: 0.8425 (mmp) cc_final: 0.8209 (mmm) REVERT: m 95 LEU cc_start: 0.9017 (mt) cc_final: 0.8734 (mt) REVERT: m 106 ASP cc_start: 0.6675 (t0) cc_final: 0.6344 (t0) REVERT: m 112 LEU cc_start: 0.8616 (tp) cc_final: 0.8366 (tt) REVERT: m 117 PHE cc_start: 0.8944 (m-10) cc_final: 0.8652 (m-10) REVERT: n 13 ASN cc_start: 0.9128 (p0) cc_final: 0.8880 (p0) REVERT: n 62 ASN cc_start: 0.8662 (m110) cc_final: 0.8282 (m110) REVERT: n 82 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8223 (mp0) REVERT: n 86 ARG cc_start: 0.9035 (ttp-170) cc_final: 0.8786 (ptm160) REVERT: o 24 THR cc_start: 0.9190 (m) cc_final: 0.8742 (t) REVERT: o 31 THR cc_start: 0.7906 (p) cc_final: 0.7534 (p) REVERT: o 67 ASN cc_start: 0.7936 (p0) cc_final: 0.7398 (m-40) REVERT: o 80 GLU cc_start: 0.9151 (mt-10) cc_final: 0.8833 (mt-10) REVERT: p 8 GLU cc_start: 0.8576 (mm-30) cc_final: 0.7933 (mm-30) REVERT: p 26 GLU cc_start: 0.8338 (tm-30) cc_final: 0.8044 (tm-30) REVERT: p 43 GLU cc_start: 0.8831 (pp20) cc_final: 0.8294 (pp20) REVERT: p 86 LYS cc_start: 0.9030 (mmtm) cc_final: 0.8612 (mmmm) REVERT: p 100 ARG cc_start: 0.8080 (mtt180) cc_final: 0.7847 (mtt90) REVERT: p 102 ARG cc_start: 0.6462 (mpt90) cc_final: 0.5833 (mtt90) REVERT: q 47 ARG cc_start: 0.8540 (ttt-90) cc_final: 0.7670 (ttt-90) REVERT: q 91 ARG cc_start: 0.8298 (mpt90) cc_final: 0.7927 (mtm-85) REVERT: q 108 LEU cc_start: 0.9381 (mt) cc_final: 0.9005 (tt) REVERT: r 6 GLN cc_start: 0.8068 (tt0) cc_final: 0.7614 (tm-30) REVERT: r 80 ARG cc_start: 0.8631 (mtp-110) cc_final: 0.8390 (mtm180) REVERT: r 89 HIS cc_start: 0.8153 (t-90) cc_final: 0.7629 (t70) REVERT: r 98 ILE cc_start: 0.8572 (mp) cc_final: 0.7692 (mp) REVERT: s 33 LEU cc_start: 0.8296 (mt) cc_final: 0.8059 (mt) REVERT: s 37 THR cc_start: 0.8450 (p) cc_final: 0.7882 (p) REVERT: s 38 TYR cc_start: 0.8300 (m-80) cc_final: 0.7730 (m-10) REVERT: s 69 LEU cc_start: 0.8978 (tp) cc_final: 0.8726 (tp) REVERT: s 76 VAL cc_start: 0.9278 (t) cc_final: 0.9029 (t) REVERT: s 94 ASP cc_start: 0.8275 (t0) cc_final: 0.7997 (t0) REVERT: t 29 THR cc_start: 0.8892 (m) cc_final: 0.8500 (p) REVERT: t 32 LEU cc_start: 0.8851 (pt) cc_final: 0.8556 (pp) REVERT: t 40 LYS cc_start: 0.8513 (mttt) cc_final: 0.8054 (mmmm) REVERT: t 68 LYS cc_start: 0.7595 (mmtp) cc_final: 0.7207 (mtpt) REVERT: t 69 ARG cc_start: 0.8191 (ttp-110) cc_final: 0.7643 (ttp-170) REVERT: t 93 LEU cc_start: 0.6384 (mt) cc_final: 0.5394 (tt) REVERT: u 60 LYS cc_start: 0.9207 (mmmt) cc_final: 0.8930 (mmmm) REVERT: u 72 PHE cc_start: 0.8369 (t80) cc_final: 0.7690 (t80) REVERT: v 9 ARG cc_start: 0.7711 (ttp80) cc_final: 0.7274 (mtp-110) REVERT: v 27 PRO cc_start: 0.7822 (Cg_endo) cc_final: 0.7178 (Cg_exo) REVERT: v 57 TYR cc_start: 0.8801 (m-80) cc_final: 0.8273 (m-80) REVERT: w 32 ILE cc_start: 0.8974 (mt) cc_final: 0.8711 (mp) REVERT: w 47 VAL cc_start: 0.8861 (m) cc_final: 0.8624 (m) REVERT: w 58 LYS cc_start: 0.8621 (mtpt) cc_final: 0.8318 (mtmm) REVERT: w 62 LYS cc_start: 0.8635 (mttt) cc_final: 0.8388 (pttp) REVERT: w 68 LYS cc_start: 0.8481 (tttm) cc_final: 0.8152 (tptp) REVERT: w 75 PHE cc_start: 0.8909 (m-80) cc_final: 0.8693 (m-10) REVERT: x 44 ARG cc_start: 0.8383 (ptt90) cc_final: 0.7989 (ptt90) REVERT: x 59 ASP cc_start: 0.9267 (m-30) cc_final: 0.9002 (m-30) REVERT: y 15 ASN cc_start: 0.9238 (t0) cc_final: 0.8745 (t0) REVERT: y 16 THR cc_start: 0.9414 (p) cc_final: 0.9178 (t) REVERT: y 39 GLN cc_start: 0.8223 (mt0) cc_final: 0.7828 (mm-40) REVERT: y 45 GLN cc_start: 0.9160 (pt0) cc_final: 0.8790 (pt0) REVERT: z 5 LYS cc_start: 0.8925 (mtpp) cc_final: 0.8524 (mmtt) REVERT: z 6 ILE cc_start: 0.9113 (mt) cc_final: 0.8891 (mt) REVERT: z 48 ASN cc_start: 0.9108 (t0) cc_final: 0.8472 (p0) REVERT: z 52 PHE cc_start: 0.9076 (p90) cc_final: 0.8804 (p90) REVERT: z 55 LYS cc_start: 0.9375 (tttt) cc_final: 0.9037 (tttm) REVERT: B 16 ARG cc_start: 0.9116 (mtt180) cc_final: 0.8464 (mtt-85) REVERT: B 30 ASP cc_start: 0.8600 (t70) cc_final: 0.8212 (t70) REVERT: B 39 ARG cc_start: 0.8918 (mmm160) cc_final: 0.8542 (mmp-170) REVERT: D 11 LYS cc_start: 0.7937 (mtpp) cc_final: 0.7637 (mtpt) REVERT: D 26 ASN cc_start: 0.7575 (m-40) cc_final: 0.7049 (m110) REVERT: E 6 VAL cc_start: 0.9450 (t) cc_final: 0.9222 (m) REVERT: E 29 ARG cc_start: 0.8571 (mmt180) cc_final: 0.8272 (mmp80) REVERT: E 34 LYS cc_start: 0.8407 (ptmm) cc_final: 0.8203 (ttpt) REVERT: E 46 LYS cc_start: 0.8405 (mmtm) cc_final: 0.8018 (mmtm) REVERT: F 1 MET cc_start: 0.6860 (ppp) cc_final: 0.6600 (ppp) REVERT: F 2 LYS cc_start: 0.7584 (mmtm) cc_final: 0.6272 (mmtp) REVERT: F 19 ARG cc_start: 0.7041 (ptp90) cc_final: 0.6463 (ptp-170) REVERT: F 34 LYS cc_start: 0.9103 (ttpt) cc_final: 0.8856 (ptpt) REVERT: F 36 ARG cc_start: 0.7729 (ttt-90) cc_final: 0.6807 (ttt-90) REVERT: G 5 MET cc_start: 0.6041 (ttm) cc_final: 0.5525 (mmt) REVERT: G 8 MET cc_start: 0.9545 (mtp) cc_final: 0.8860 (mtm) REVERT: G 18 GLN cc_start: 0.9123 (mt0) cc_final: 0.8797 (mt0) REVERT: G 26 MET cc_start: 0.9125 (mmm) cc_final: 0.8684 (mmm) REVERT: G 41 ASN cc_start: 0.7650 (m-40) cc_final: 0.6836 (m-40) REVERT: G 42 LEU cc_start: 0.8636 (mm) cc_final: 0.7725 (mm) REVERT: G 51 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8822 (tm-30) REVERT: G 68 PHE cc_start: 0.7898 (m-80) cc_final: 0.7494 (m-80) REVERT: G 69 VAL cc_start: 0.9136 (t) cc_final: 0.8886 (p) REVERT: G 81 ASP cc_start: 0.8646 (m-30) cc_final: 0.8442 (m-30) REVERT: G 112 ARG cc_start: 0.9331 (tpt170) cc_final: 0.9115 (tpt90) REVERT: G 168 GLU cc_start: 0.7140 (mp0) cc_final: 0.6782 (mp0) REVERT: G 174 GLU cc_start: 0.7584 (mt-10) cc_final: 0.6695 (tt0) REVERT: H 31 ASN cc_start: 0.7047 (m110) cc_final: 0.6739 (m110) REVERT: H 35 ASP cc_start: 0.8744 (m-30) cc_final: 0.8505 (m-30) REVERT: H 48 LYS cc_start: 0.9286 (mtpp) cc_final: 0.9056 (mtpp) REVERT: H 57 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8441 (mt-10) REVERT: H 68 HIS cc_start: 0.8850 (m90) cc_final: 0.8638 (m170) REVERT: H 82 ASP cc_start: 0.8594 (m-30) cc_final: 0.8177 (m-30) REVERT: H 84 GLU cc_start: 0.8688 (tm-30) cc_final: 0.8437 (tm-30) REVERT: H 99 GLN cc_start: 0.8137 (tp40) cc_final: 0.7859 (tp40) REVERT: H 101 ASN cc_start: 0.9218 (m-40) cc_final: 0.8958 (m-40) REVERT: H 122 GLN cc_start: 0.8798 (tt0) cc_final: 0.8573 (tp-100) REVERT: H 138 GLN cc_start: 0.9230 (mt0) cc_final: 0.9008 (tm-30) REVERT: H 169 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7318 (mm-30) REVERT: H 178 ARG cc_start: 0.7945 (ptp-170) cc_final: 0.7629 (ttp-110) REVERT: H 183 TYR cc_start: 0.7684 (t80) cc_final: 0.7325 (t80) REVERT: H 189 HIS cc_start: 0.7984 (m90) cc_final: 0.7514 (m90) REVERT: I 7 LYS cc_start: 0.7861 (mttp) cc_final: 0.7559 (mmtt) REVERT: I 10 LEU cc_start: 0.8824 (mp) cc_final: 0.8446 (mt) REVERT: I 56 GLU cc_start: 0.8523 (tp30) cc_final: 0.7909 (tm-30) REVERT: I 70 GLN cc_start: 0.8246 (tp40) cc_final: 0.7977 (tp40) REVERT: I 104 MET cc_start: 0.7687 (mmt) cc_final: 0.7042 (tpp) REVERT: I 115 GLN cc_start: 0.7943 (tp-100) cc_final: 0.7742 (tm-30) REVERT: I 120 LYS cc_start: 0.6561 (mmtm) cc_final: 0.4981 (mmmt) REVERT: I 150 LYS cc_start: 0.9667 (pttt) cc_final: 0.9462 (pptt) REVERT: I 195 ASN cc_start: 0.8314 (t0) cc_final: 0.7210 (t0) REVERT: I 199 ILE cc_start: 0.9431 (mt) cc_final: 0.8713 (mt) REVERT: J 81 GLN cc_start: 0.8383 (mm-40) cc_final: 0.7917 (mm110) REVERT: J 104 ILE cc_start: 0.8926 (mm) cc_final: 0.8631 (mm) REVERT: J 105 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8935 (pt) REVERT: J 111 ARG cc_start: 0.7609 (ttm170) cc_final: 0.6667 (mtt180) REVERT: J 123 LEU cc_start: 0.8995 (mt) cc_final: 0.8688 (mt) REVERT: J 144 GLU cc_start: 0.9094 (tp30) cc_final: 0.8733 (pt0) REVERT: J 146 MET cc_start: 0.5922 (ttp) cc_final: 0.5651 (ttm) REVERT: K 5 GLU cc_start: 0.7344 (tt0) cc_final: 0.7081 (mp0) REVERT: K 14 GLN cc_start: 0.8726 (mp10) cc_final: 0.7816 (tm-30) REVERT: K 21 MET cc_start: 0.8888 (mtp) cc_final: 0.8171 (ttm) REVERT: K 24 ARG cc_start: 0.8982 (mtp-110) cc_final: 0.8644 (mtm110) REVERT: K 60 VAL cc_start: 0.8285 (t) cc_final: 0.8000 (t) REVERT: K 73 GLU cc_start: 0.9016 (OUTLIER) cc_final: 0.8764 (pm20) REVERT: K 74 LEU cc_start: 0.9395 (mp) cc_final: 0.9194 (mt) REVERT: L 30 MET cc_start: 0.8180 (tmm) cc_final: 0.6743 (ptm) REVERT: L 32 ASP cc_start: 0.7920 (m-30) cc_final: 0.7107 (t0) REVERT: L 48 THR cc_start: 0.9130 (p) cc_final: 0.8387 (p) REVERT: L 49 LEU cc_start: 0.9361 (tp) cc_final: 0.8412 (tp) REVERT: L 52 ARG cc_start: 0.9178 (mtp180) cc_final: 0.8888 (mtm110) REVERT: L 82 SER cc_start: 0.8309 (p) cc_final: 0.7327 (p) REVERT: L 135 LYS cc_start: 0.9653 (tptm) cc_final: 0.9452 (tptp) REVERT: L 143 MET cc_start: 0.9129 (mmp) cc_final: 0.8891 (mmp) REVERT: M 8 ASP cc_start: 0.8311 (t0) cc_final: 0.7912 (t0) REVERT: M 10 LEU cc_start: 0.8854 (mt) cc_final: 0.8602 (mt) REVERT: M 12 ARG cc_start: 0.8633 (mtt180) cc_final: 0.7969 (mmt90) REVERT: M 26 MET cc_start: 0.8452 (ptp) cc_final: 0.7930 (ptp) REVERT: M 40 LYS cc_start: 0.8062 (tptp) cc_final: 0.7593 (tptp) REVERT: M 42 GLU cc_start: 0.8787 (tp30) cc_final: 0.8364 (tp30) REVERT: M 55 LYS cc_start: 0.7938 (mptt) cc_final: 0.7489 (ttmt) REVERT: M 59 GLU cc_start: 0.8616 (pp20) cc_final: 0.8228 (pp20) REVERT: M 79 ARG cc_start: 0.8444 (mtm-85) cc_final: 0.7825 (mtp-110) REVERT: M 88 LYS cc_start: 0.8989 (ttmt) cc_final: 0.8494 (tptt) REVERT: N 18 VAL cc_start: 0.8831 (t) cc_final: 0.8612 (p) REVERT: N 19 PHE cc_start: 0.8293 (m-80) cc_final: 0.7601 (m-10) REVERT: N 20 ILE cc_start: 0.8505 (tt) cc_final: 0.8087 (tp) REVERT: N 54 VAL cc_start: 0.7707 (m) cc_final: 0.6112 (m) REVERT: N 60 LEU cc_start: 0.9400 (mm) cc_final: 0.9049 (mm) REVERT: N 67 LYS cc_start: 0.8624 (pttm) cc_final: 0.7981 (tptp) REVERT: N 84 ARG cc_start: 0.8229 (mmm-85) cc_final: 0.7950 (mtt-85) REVERT: O 9 ARG cc_start: 0.8757 (ttp80) cc_final: 0.8492 (tmm-80) REVERT: O 15 HIS cc_start: 0.8512 (p-80) cc_final: 0.7710 (t70) REVERT: O 16 ARG cc_start: 0.7962 (ptp90) cc_final: 0.7334 (ttm110) REVERT: O 37 ARG cc_start: 0.7582 (tpp-160) cc_final: 0.6994 (tpp80) REVERT: O 49 PHE cc_start: 0.8137 (m-80) cc_final: 0.7493 (m-10) REVERT: O 65 TYR cc_start: 0.8183 (m-80) cc_final: 0.7926 (m-80) REVERT: P 23 HIS cc_start: 0.8292 (t70) cc_final: 0.7982 (t-170) REVERT: P 41 LEU cc_start: 0.9400 (mt) cc_final: 0.9168 (mt) REVERT: P 76 TYR cc_start: 0.8579 (m-80) cc_final: 0.8119 (m-10) REVERT: P 93 GLU cc_start: 0.8230 (tt0) cc_final: 0.7953 (pm20) REVERT: P 109 ILE cc_start: 0.8143 (mt) cc_final: 0.7784 (mm) REVERT: P 110 THR cc_start: 0.8421 (p) cc_final: 0.8209 (p) REVERT: P 124 LYS cc_start: 0.7705 (pttp) cc_final: 0.7200 (ptmt) REVERT: Q 8 ARG cc_start: 0.8772 (ttm110) cc_final: 0.8151 (ttm110) REVERT: Q 74 GLN cc_start: 0.9083 (pp30) cc_final: 0.8623 (pp30) REVERT: Q 80 LEU cc_start: 0.7941 (tp) cc_final: 0.7733 (tp) REVERT: Q 102 ASP cc_start: 0.7159 (t0) cc_final: 0.6912 (t70) REVERT: Q 107 LYS cc_start: 0.8093 (ttmt) cc_final: 0.7795 (mmtm) REVERT: Q 108 ASP cc_start: 0.7800 (m-30) cc_final: 0.7455 (t70) REVERT: Q 115 LYS cc_start: 0.9198 (mttt) cc_final: 0.8931 (mttt) REVERT: Q 119 LYS cc_start: 0.8705 (mttp) cc_final: 0.8376 (ttmt) REVERT: R 11 HIS cc_start: 0.8494 (m-70) cc_final: 0.8047 (m-70) REVERT: R 12 LYS cc_start: 0.8649 (mttt) cc_final: 0.8200 (ptmt) REVERT: R 18 LEU cc_start: 0.8643 (mt) cc_final: 0.8404 (mt) REVERT: R 28 ARG cc_start: 0.9169 (mmp-170) cc_final: 0.8906 (mmp-170) REVERT: R 33 LEU cc_start: 0.9164 (mp) cc_final: 0.8818 (mt) REVERT: R 63 VAL cc_start: 0.8915 (m) cc_final: 0.8715 (t) REVERT: S 23 ARG cc_start: 0.9126 (mtp180) cc_final: 0.8871 (mtt180) REVERT: S 26 LEU cc_start: 0.7967 (pt) cc_final: 0.7346 (mm) REVERT: S 64 ARG cc_start: 0.8462 (mtt180) cc_final: 0.8124 (mtp180) REVERT: S 97 LYS cc_start: 0.8999 (pptt) cc_final: 0.8296 (pptt) REVERT: T 34 GLN cc_start: 0.7555 (tp-100) cc_final: 0.7346 (tp-100) REVERT: T 55 LEU cc_start: 0.9033 (tp) cc_final: 0.8797 (tp) REVERT: T 57 ARG cc_start: 0.9041 (ttt-90) cc_final: 0.8753 (ttt180) REVERT: T 67 ASP cc_start: 0.9123 (m-30) cc_final: 0.8879 (m-30) REVERT: U 1 MET cc_start: 0.8396 (tpp) cc_final: 0.8037 (tpp) REVERT: U 2 VAL cc_start: 0.8839 (m) cc_final: 0.8453 (m) REVERT: U 8 ARG cc_start: 0.8185 (tpt90) cc_final: 0.7583 (tpt90) REVERT: U 16 PHE cc_start: 0.7836 (t80) cc_final: 0.7619 (t80) REVERT: U 25 ARG cc_start: 0.9249 (mtm110) cc_final: 0.8996 (mtm-85) REVERT: U 26 ASN cc_start: 0.8640 (t0) cc_final: 0.8104 (t0) REVERT: U 32 PHE cc_start: 0.9221 (p90) cc_final: 0.8973 (p90) REVERT: U 35 ARG cc_start: 0.8635 (ptm-80) cc_final: 0.8073 (ptm-80) REVERT: U 38 PHE cc_start: 0.8496 (p90) cc_final: 0.7897 (p90) REVERT: U 51 ARG cc_start: 0.8045 (ttp-170) cc_final: 0.7764 (mtp180) REVERT: U 57 ILE cc_start: 0.8530 (mt) cc_final: 0.8201 (mt) REVERT: V 29 LYS cc_start: 0.8550 (ttpp) cc_final: 0.8290 (ttmt) REVERT: V 57 VAL cc_start: 0.8735 (t) cc_final: 0.8403 (t) REVERT: V 61 ARG cc_start: 0.7768 (ptt90) cc_final: 0.7456 (ptt90) REVERT: V 74 LEU cc_start: 0.8770 (tt) cc_final: 0.8548 (tt) REVERT: W 29 LYS cc_start: 0.7916 (mmtt) cc_final: 0.7544 (mmmt) REVERT: W 30 ASN cc_start: 0.8814 (m110) cc_final: 0.8218 (t0) REVERT: W 66 LEU cc_start: 0.8412 (mt) cc_final: 0.8179 (mp) REVERT: X 31 ARG cc_start: 0.8609 (mmt180) cc_final: 0.8189 (tpp80) REVERT: X 35 ARG cc_start: 0.7777 (mtp-110) cc_final: 0.7428 (mtm-85) REVERT: X 46 LEU cc_start: 0.8370 (mm) cc_final: 0.7943 (tp) REVERT: X 69 LYS cc_start: 0.7771 (mttm) cc_final: 0.7516 (mttm) REVERT: Y 9 ARG cc_start: 0.8799 (mmm-85) cc_final: 0.8504 (mmm-85) REVERT: Y 26 MET cc_start: 0.7055 (ppp) cc_final: 0.6838 (ppp) REVERT: Y 42 ASP cc_start: 0.8455 (m-30) cc_final: 0.8254 (p0) REVERT: Y 54 GLN cc_start: 0.8093 (tm-30) cc_final: 0.7833 (tm-30) REVERT: Y 63 LYS cc_start: 0.8749 (mmtp) cc_final: 0.8259 (mmtp) REVERT: Z 40 PRO cc_start: 0.8401 (Cg_exo) cc_final: 0.8144 (Cg_endo) REVERT: a 218 MET cc_start: 0.7458 (mtp) cc_final: 0.7159 (ttm) outliers start: 20 outliers final: 6 residues processed: 2317 average time/residue: 1.5358 time to fit residues: 6014.4996 Evaluate side-chains 1821 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1813 time to evaluate : 6.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain H residue 81 GLU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain K residue 73 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 892 optimal weight: 10.0000 chunk 801 optimal weight: 9.9990 chunk 444 optimal weight: 20.0000 chunk 273 optimal weight: 4.9990 chunk 540 optimal weight: 9.9990 chunk 428 optimal weight: 5.9990 chunk 828 optimal weight: 10.0000 chunk 320 optimal weight: 7.9990 chunk 503 optimal weight: 20.0000 chunk 616 optimal weight: 10.0000 chunk 959 optimal weight: 10.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 36 ASN b 89 ASN b 127 ASN b 133 ASN c 32 ASN ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 94 GLN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 140 HIS c 167 ASN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 136 GLN e 51 ASN f 29 ASN ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 GLN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 GLN ** h 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 5 GLN i 33 ASN j 58 ASN k 3 GLN l 35 HIS ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 22 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 114 ASN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 6 GLN s 7 HIS s 57 ASN ** t 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 48 GLN u 44 HIS u 65 GLN ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN x 16 ASN B 3 GLN B 4 GLN B 18 HIS C 44 GLN F 35 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN G 177 ASN ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 31 ASN H 139 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 GLN I 119 HIS I 130 ASN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 72 ASN J 145 ASN K 3 HIS ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 129 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 58 ASN P 63 GLN Q 4 ASN Q 45 ASN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN ** T 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 63 GLN U 79 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 44 HIS ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 68 HIS Y 12 GLN Y 51 ASN a 20 GLN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.2975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 163208 Z= 0.357 Angle : 0.786 11.050 244189 Z= 0.407 Chirality : 0.042 0.270 31235 Planarity : 0.006 0.080 13083 Dihedral : 22.995 179.851 81782 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 24.99 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.75 % Favored : 90.02 % Rotamer: Outliers : 5.40 % Allowed : 18.93 % Favored : 75.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.51 % 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: -3.51 (0.09), residues: 5919 helix: -1.79 (0.10), residues: 1839 sheet: -2.31 (0.15), residues: 923 loop : -2.70 (0.10), residues: 3157 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP m 64 HIS 0.012 0.002 HIS N 80 PHE 0.028 0.003 PHE g 29 TYR 0.032 0.003 TYR j 16 ARG 0.016 0.001 ARG x 71 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2208 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1943 time to evaluate : 6.333 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 139 THR cc_start: 0.8714 (OUTLIER) cc_final: 0.8464 (p) REVERT: b 212 TRP cc_start: 0.8246 (p90) cc_final: 0.7784 (p90) REVERT: c 4 LEU cc_start: 0.8211 (mt) cc_final: 0.7876 (mt) REVERT: c 56 LYS cc_start: 0.8899 (mtmt) cc_final: 0.8645 (pttt) REVERT: c 80 TRP cc_start: 0.8222 (m-90) cc_final: 0.7650 (m-90) REVERT: c 82 PHE cc_start: 0.8482 (m-80) cc_final: 0.8157 (m-80) REVERT: c 101 PHE cc_start: 0.8544 (m-10) cc_final: 0.8258 (m-80) REVERT: c 126 ASN cc_start: 0.8279 (t0) cc_final: 0.7929 (t0) REVERT: c 131 ASP cc_start: 0.7495 (t0) cc_final: 0.7246 (t0) REVERT: c 165 MET cc_start: 0.9011 (tmm) cc_final: 0.8586 (tmm) REVERT: c 174 SER cc_start: 0.8907 (t) cc_final: 0.8394 (p) REVERT: c 181 ASP cc_start: 0.8261 (t70) cc_final: 0.7749 (t0) REVERT: d 99 LYS cc_start: 0.8878 (mttt) cc_final: 0.8527 (ttpt) REVERT: d 139 LYS cc_start: 0.9392 (tttt) cc_final: 0.9190 (ttpp) REVERT: d 146 VAL cc_start: 0.9201 (OUTLIER) cc_final: 0.8874 (p) REVERT: e 4 HIS cc_start: 0.8050 (t-170) cc_final: 0.7599 (t70) REVERT: e 5 ASP cc_start: 0.8756 (p0) cc_final: 0.7975 (t0) REVERT: e 9 ASP cc_start: 0.9246 (m-30) cc_final: 0.8317 (m-30) REVERT: e 18 GLU cc_start: 0.8978 (tp30) cc_final: 0.8513 (tp30) REVERT: e 19 PHE cc_start: 0.8559 (m-80) cc_final: 0.7790 (m-80) REVERT: e 25 MET cc_start: 0.9177 (mmp) cc_final: 0.8832 (mmt) REVERT: e 31 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7675 (mp0) REVERT: e 37 MET cc_start: 0.7910 (ttp) cc_final: 0.7560 (ttt) REVERT: e 97 GLU cc_start: 0.8966 (tp30) cc_final: 0.8375 (tm-30) REVERT: e 119 LYS cc_start: 0.9017 (mttp) cc_final: 0.8619 (mmmt) REVERT: e 121 PHE cc_start: 0.8634 (m-80) cc_final: 0.7899 (m-10) REVERT: e 127 TYR cc_start: 0.8623 (t80) cc_final: 0.8185 (t80) REVERT: e 132 ARG cc_start: 0.8297 (mtt-85) cc_final: 0.7794 (tpt90) REVERT: e 133 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8351 (mm-30) REVERT: e 137 PHE cc_start: 0.9443 (m-80) cc_final: 0.9227 (m-10) REVERT: e 143 ASP cc_start: 0.8832 (m-30) cc_final: 0.8589 (m-30) REVERT: e 162 ASP cc_start: 0.8829 (p0) cc_final: 0.8387 (p0) REVERT: e 169 LEU cc_start: 0.9437 (mt) cc_final: 0.8855 (pp) REVERT: e 173 ASP cc_start: 0.8252 (m-30) cc_final: 0.7404 (t0) REVERT: f 31 GLU cc_start: 0.8224 (tt0) cc_final: 0.7919 (tp30) REVERT: f 34 ARG cc_start: 0.8448 (ttm170) cc_final: 0.8133 (ttm170) REVERT: f 44 HIS cc_start: 0.7968 (t-170) cc_final: 0.7715 (t-170) REVERT: f 61 TRP cc_start: 0.8419 (m100) cc_final: 0.8152 (m100) REVERT: f 72 ASN cc_start: 0.9385 (t0) cc_final: 0.9105 (m110) REVERT: f 74 MET cc_start: 0.9181 (mtm) cc_final: 0.8962 (mmm) REVERT: f 132 LEU cc_start: 0.9443 (pp) cc_final: 0.9109 (tp) REVERT: g 1 MET cc_start: 0.9198 (mmm) cc_final: 0.8751 (tpp) REVERT: g 8 LYS cc_start: 0.8590 (tptt) cc_final: 0.8279 (tppt) REVERT: g 15 LEU cc_start: 0.8737 (tp) cc_final: 0.8504 (tp) REVERT: g 20 ASN cc_start: 0.8426 (t0) cc_final: 0.8170 (p0) REVERT: g 135 HIS cc_start: 0.8574 (t-90) cc_final: 0.8023 (t70) REVERT: h 38 MET cc_start: 0.7976 (mmt) cc_final: 0.7565 (mmt) REVERT: j 125 TYR cc_start: 0.8042 (m-10) cc_final: 0.7837 (m-10) REVERT: k 5 GLN cc_start: 0.9062 (mm-40) cc_final: 0.8737 (mm-40) REVERT: k 20 MET cc_start: 0.7803 (ttm) cc_final: 0.7568 (mmm) REVERT: k 53 LYS cc_start: 0.7565 (pttp) cc_final: 0.7195 (mmtt) REVERT: k 67 LYS cc_start: 0.9338 (tptp) cc_final: 0.9132 (tptm) REVERT: k 70 ARG cc_start: 0.8334 (mtp85) cc_final: 0.7840 (tpp80) REVERT: k 78 ARG cc_start: 0.7219 (mtm-85) cc_final: 0.6870 (mtm180) REVERT: k 108 ARG cc_start: 0.8001 (ttm-80) cc_final: 0.7677 (mtp180) REVERT: l 79 LEU cc_start: 0.9100 (mt) cc_final: 0.8770 (mt) REVERT: l 121 THR cc_start: 0.8262 (m) cc_final: 0.7878 (m) REVERT: l 128 THR cc_start: 0.9169 (OUTLIER) cc_final: 0.8952 (t) REVERT: l 135 ILE cc_start: 0.8738 (tp) cc_final: 0.8491 (tp) REVERT: m 88 ASN cc_start: 0.8890 (m110) cc_final: 0.8540 (m-40) REVERT: m 105 MET cc_start: 0.7504 (ppp) cc_final: 0.7256 (ppp) REVERT: m 115 GLU cc_start: 0.8227 (tp30) cc_final: 0.7787 (tp30) REVERT: n 1 MET cc_start: 0.7723 (ptm) cc_final: 0.7418 (ptm) REVERT: n 13 ASN cc_start: 0.9266 (p0) cc_final: 0.9037 (p0) REVERT: n 46 ARG cc_start: 0.8182 (ttm170) cc_final: 0.7760 (tpp80) REVERT: n 49 GLU cc_start: 0.8401 (mt-10) cc_final: 0.8187 (mt-10) REVERT: n 62 ASN cc_start: 0.8377 (m110) cc_final: 0.7903 (m110) REVERT: n 74 GLU cc_start: 0.9008 (tp30) cc_final: 0.8741 (tp30) REVERT: n 86 ARG cc_start: 0.9050 (ttp-170) cc_final: 0.8806 (ptm160) REVERT: o 13 ARG cc_start: 0.8341 (tpt170) cc_final: 0.8128 (tpp80) REVERT: o 24 THR cc_start: 0.9158 (m) cc_final: 0.8935 (t) REVERT: o 80 GLU cc_start: 0.9344 (mt-10) cc_final: 0.8763 (mt-10) REVERT: o 97 PHE cc_start: 0.8544 (m-10) cc_final: 0.8178 (m-10) REVERT: p 8 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8559 (mm-30) REVERT: p 24 THR cc_start: 0.9071 (m) cc_final: 0.8648 (p) REVERT: p 26 GLU cc_start: 0.8443 (tm-30) cc_final: 0.7912 (tm-30) REVERT: p 37 LYS cc_start: 0.7886 (tttp) cc_final: 0.7466 (tttp) REVERT: p 43 GLU cc_start: 0.8807 (pp20) cc_final: 0.8535 (pp20) REVERT: p 70 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8062 (mt-10) REVERT: p 86 LYS cc_start: 0.8882 (mmtm) cc_final: 0.8675 (mttp) REVERT: q 44 TYR cc_start: 0.8726 (m-10) cc_final: 0.7535 (m-80) REVERT: q 47 ARG cc_start: 0.8506 (ttt-90) cc_final: 0.8200 (ttt-90) REVERT: q 51 GLN cc_start: 0.9094 (OUTLIER) cc_final: 0.8194 (mp10) REVERT: q 60 TRP cc_start: 0.8763 (m-10) cc_final: 0.8148 (m-10) REVERT: q 108 LEU cc_start: 0.9264 (mt) cc_final: 0.8868 (tt) REVERT: r 10 LYS cc_start: 0.7530 (ptpp) cc_final: 0.6816 (mtmm) REVERT: r 13 ARG cc_start: 0.8621 (ttp80) cc_final: 0.7935 (ttm170) REVERT: r 15 SER cc_start: 0.9191 (t) cc_final: 0.8946 (m) REVERT: r 62 GLU cc_start: 0.7407 (tm-30) cc_final: 0.7171 (tm-30) REVERT: r 77 PHE cc_start: 0.8538 (t80) cc_final: 0.8175 (t80) REVERT: r 89 HIS cc_start: 0.8310 (t-90) cc_final: 0.8106 (t70) REVERT: s 11 ARG cc_start: 0.6919 (mpp-170) cc_final: 0.6135 (tpp-160) REVERT: s 37 THR cc_start: 0.8128 (p) cc_final: 0.7804 (p) REVERT: s 38 TYR cc_start: 0.8457 (m-80) cc_final: 0.8028 (m-10) REVERT: s 94 ASP cc_start: 0.8208 (t0) cc_final: 0.7895 (t0) REVERT: t 40 LYS cc_start: 0.8608 (mttt) cc_final: 0.8210 (mmmm) REVERT: t 56 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8307 (mm-30) REVERT: t 77 ARG cc_start: 0.7298 (mpt-90) cc_final: 0.7083 (mpt180) REVERT: t 93 LEU cc_start: 0.6187 (mt) cc_final: 0.5056 (tt) REVERT: u 3 LYS cc_start: 0.8204 (mttt) cc_final: 0.7982 (mttt) REVERT: u 45 GLN cc_start: 0.8358 (tp-100) cc_final: 0.8058 (tp-100) REVERT: u 60 LYS cc_start: 0.9306 (mmmt) cc_final: 0.9096 (mmmm) REVERT: u 72 PHE cc_start: 0.8382 (t80) cc_final: 0.7408 (t80) REVERT: u 100 GLU cc_start: 0.6928 (mt-10) cc_final: 0.6573 (mt-10) REVERT: v 87 GLN cc_start: 0.5749 (OUTLIER) cc_final: 0.5213 (mp10) REVERT: w 10 ARG cc_start: 0.7332 (mtm-85) cc_final: 0.7075 (mtm110) REVERT: w 62 LYS cc_start: 0.8284 (mttt) cc_final: 0.7947 (pttm) REVERT: w 68 LYS cc_start: 0.8674 (tttm) cc_final: 0.8390 (tptm) REVERT: x 17 ARG cc_start: 0.8035 (mmm160) cc_final: 0.7433 (mmm160) REVERT: x 42 GLU cc_start: 0.8254 (mp0) cc_final: 0.8015 (mp0) REVERT: y 17 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9161 (tm-30) REVERT: y 18 LEU cc_start: 0.9183 (tp) cc_final: 0.8980 (mm) REVERT: y 39 GLN cc_start: 0.8276 (mt0) cc_final: 0.7776 (mm-40) REVERT: y 42 LEU cc_start: 0.8928 (mt) cc_final: 0.8522 (mt) REVERT: y 45 GLN cc_start: 0.9139 (pt0) cc_final: 0.8401 (pp30) REVERT: y 48 ARG cc_start: 0.8936 (mmt-90) cc_final: 0.8567 (mmt180) REVERT: z 6 ILE cc_start: 0.8918 (mt) cc_final: 0.8715 (mt) REVERT: z 52 PHE cc_start: 0.9110 (p90) cc_final: 0.8354 (p90) REVERT: z 55 LYS cc_start: 0.9238 (tttt) cc_final: 0.9036 (ttmm) REVERT: C 45 HIS cc_start: 0.7066 (OUTLIER) cc_final: 0.6752 (m90) REVERT: D 11 LYS cc_start: 0.7898 (mtpp) cc_final: 0.7668 (mtpt) REVERT: D 35 ARG cc_start: 0.7952 (mtt90) cc_final: 0.7404 (mtt90) REVERT: E 28 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8747 (mm) REVERT: E 29 ARG cc_start: 0.8579 (mmt180) cc_final: 0.8342 (mmp80) REVERT: E 34 LYS cc_start: 0.8627 (ptmm) cc_final: 0.8425 (ttpp) REVERT: E 46 LYS cc_start: 0.8245 (mmtm) cc_final: 0.7742 (mmtm) REVERT: E 48 MET cc_start: 0.8531 (ttt) cc_final: 0.8318 (tmm) REVERT: F 2 LYS cc_start: 0.7892 (mmtm) cc_final: 0.6507 (mmtp) REVERT: F 19 ARG cc_start: 0.6819 (ptp90) cc_final: 0.5967 (ptp90) REVERT: F 35 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8809 (mt0) REVERT: G 5 MET cc_start: 0.6195 (ttm) cc_final: 0.5739 (mmm) REVERT: G 8 MET cc_start: 0.9466 (mtp) cc_final: 0.9114 (mtp) REVERT: G 26 MET cc_start: 0.9040 (mmm) cc_final: 0.8540 (mmm) REVERT: G 41 ASN cc_start: 0.7428 (m-40) cc_final: 0.7014 (m-40) REVERT: G 43 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8914 (pm20) REVERT: G 48 MET cc_start: 0.8707 (mtt) cc_final: 0.8334 (ptp) REVERT: G 51 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8859 (tm-30) REVERT: G 68 PHE cc_start: 0.7881 (m-80) cc_final: 0.7622 (m-80) REVERT: G 94 ARG cc_start: 0.8079 (ttt180) cc_final: 0.7859 (ttt90) REVERT: G 112 ARG cc_start: 0.9240 (tpt170) cc_final: 0.8947 (mmm-85) REVERT: G 136 ARG cc_start: 0.9129 (mtp85) cc_final: 0.8801 (mtp180) REVERT: G 174 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7484 (mt-10) REVERT: H 31 ASN cc_start: 0.7361 (m-40) cc_final: 0.6900 (m110) REVERT: H 35 ASP cc_start: 0.8816 (m-30) cc_final: 0.8552 (m-30) REVERT: H 68 HIS cc_start: 0.8937 (m90) cc_final: 0.8613 (m90) REVERT: H 81 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7078 (mp0) REVERT: H 82 ASP cc_start: 0.8489 (m-30) cc_final: 0.8049 (m-30) REVERT: H 101 ASN cc_start: 0.9034 (m-40) cc_final: 0.8808 (m110) REVERT: H 122 GLN cc_start: 0.9072 (tt0) cc_final: 0.8646 (tp-100) REVERT: H 133 MET cc_start: 0.8382 (ttp) cc_final: 0.7955 (ppp) REVERT: H 156 LEU cc_start: 0.7861 (pp) cc_final: 0.7610 (pt) REVERT: H 183 TYR cc_start: 0.7890 (t80) cc_final: 0.7352 (t80) REVERT: H 189 HIS cc_start: 0.8206 (m90) cc_final: 0.7816 (m90) REVERT: H 205 GLU cc_start: 0.7996 (tp30) cc_final: 0.7540 (tp30) REVERT: I 7 LYS cc_start: 0.7923 (mttp) cc_final: 0.7584 (mmtt) REVERT: I 10 LEU cc_start: 0.9038 (mp) cc_final: 0.8742 (mt) REVERT: I 177 MET cc_start: 0.6512 (mmp) cc_final: 0.5528 (mtm) REVERT: I 195 ASN cc_start: 0.8588 (t0) cc_final: 0.8159 (t0) REVERT: J 30 PHE cc_start: 0.7664 (m-10) cc_final: 0.7414 (m-10) REVERT: J 54 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8178 (mt-10) REVERT: J 70 MET cc_start: 0.7840 (mmt) cc_final: 0.7494 (mmt) REVERT: J 81 GLN cc_start: 0.8340 (mm-40) cc_final: 0.7890 (mm-40) REVERT: J 146 MET cc_start: 0.6305 (ttp) cc_final: 0.5812 (ttm) REVERT: K 9 MET cc_start: 0.8799 (mtm) cc_final: 0.8383 (mtt) REVERT: K 14 GLN cc_start: 0.8657 (mp10) cc_final: 0.7693 (tp40) REVERT: K 21 MET cc_start: 0.8857 (mtp) cc_final: 0.8500 (ttm) REVERT: K 74 LEU cc_start: 0.9366 (mp) cc_final: 0.9138 (mp) REVERT: L 30 MET cc_start: 0.8199 (tmm) cc_final: 0.7307 (ptm) REVERT: L 32 ASP cc_start: 0.7840 (m-30) cc_final: 0.6981 (t0) REVERT: L 48 THR cc_start: 0.9283 (p) cc_final: 0.8693 (p) REVERT: L 49 LEU cc_start: 0.9410 (tp) cc_final: 0.9010 (tp) REVERT: L 52 ARG cc_start: 0.9164 (mtp180) cc_final: 0.8759 (mtm110) REVERT: L 141 HIS cc_start: 0.8680 (m170) cc_final: 0.7983 (m90) REVERT: L 147 ASN cc_start: 0.8391 (m110) cc_final: 0.8063 (t0) REVERT: M 3 GLN cc_start: 0.8551 (mp10) cc_final: 0.8180 (mp10) REVERT: M 59 GLU cc_start: 0.8343 (pp20) cc_final: 0.8137 (pp20) REVERT: M 79 ARG cc_start: 0.8832 (mtm-85) cc_final: 0.7988 (mtp-110) REVERT: M 88 LYS cc_start: 0.8831 (ttmt) cc_final: 0.8416 (tptt) REVERT: M 110 MET cc_start: 0.8103 (ptp) cc_final: 0.7808 (ptp) REVERT: M 116 ARG cc_start: 0.8983 (ttm110) cc_final: 0.8353 (ttm-80) REVERT: N 4 GLN cc_start: 0.6591 (tp-100) cc_final: 0.6296 (tp40) REVERT: N 18 VAL cc_start: 0.8984 (t) cc_final: 0.8660 (m) REVERT: N 45 MET cc_start: 0.7880 (ppp) cc_final: 0.7655 (ppp) REVERT: N 60 LEU cc_start: 0.9604 (mm) cc_final: 0.9177 (mm) REVERT: N 67 LYS cc_start: 0.8162 (pttm) cc_final: 0.7823 (tptp) REVERT: N 113 LYS cc_start: 0.8829 (ttmm) cc_final: 0.8605 (ttmm) REVERT: O 15 HIS cc_start: 0.8294 (p-80) cc_final: 0.7472 (t70) REVERT: O 43 PRO cc_start: 0.8205 (Cg_endo) cc_final: 0.7928 (Cg_exo) REVERT: O 49 PHE cc_start: 0.8566 (m-80) cc_final: 0.8280 (m-10) REVERT: O 53 ILE cc_start: 0.9090 (tt) cc_final: 0.8872 (tp) REVERT: O 90 LEU cc_start: 0.3796 (OUTLIER) cc_final: 0.3353 (tt) REVERT: P 76 TYR cc_start: 0.8745 (m-80) cc_final: 0.8541 (m-10) REVERT: P 97 ARG cc_start: 0.8676 (ttm110) cc_final: 0.7873 (ttp80) REVERT: Q 43 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7792 (mmtt) REVERT: Q 74 GLN cc_start: 0.9126 (pp30) cc_final: 0.8752 (pp30) REVERT: Q 107 LYS cc_start: 0.7898 (ttmt) cc_final: 0.7645 (mptt) REVERT: Q 108 ASP cc_start: 0.8334 (m-30) cc_final: 0.7822 (t70) REVERT: R 16 ILE cc_start: 0.8870 (mp) cc_final: 0.8619 (mt) REVERT: R 18 LEU cc_start: 0.8604 (mt) cc_final: 0.8370 (mt) REVERT: R 33 LEU cc_start: 0.9237 (mp) cc_final: 0.8870 (mt) REVERT: S 23 ARG cc_start: 0.9040 (mtp180) cc_final: 0.8728 (mtt180) REVERT: S 26 LEU cc_start: 0.7880 (pt) cc_final: 0.7440 (mm) REVERT: S 88 MET cc_start: 0.8799 (mmp) cc_final: 0.8431 (mmt) REVERT: T 32 THR cc_start: 0.9198 (m) cc_final: 0.8966 (p) REVERT: T 34 GLN cc_start: 0.7873 (tp-100) cc_final: 0.7396 (tp40) REVERT: T 47 LYS cc_start: 0.8224 (mttp) cc_final: 0.7971 (mttm) REVERT: T 53 ARG cc_start: 0.8225 (ttt-90) cc_final: 0.7943 (ttt90) REVERT: T 57 ARG cc_start: 0.9017 (ttt-90) cc_final: 0.8799 (ttt180) REVERT: T 88 ARG cc_start: 0.6468 (tpt170) cc_final: 0.6203 (tpt170) REVERT: U 1 MET cc_start: 0.8027 (tpp) cc_final: 0.7705 (tpp) REVERT: U 2 VAL cc_start: 0.9321 (m) cc_final: 0.8783 (m) REVERT: U 9 HIS cc_start: 0.7586 (m170) cc_final: 0.7014 (m170) REVERT: U 13 LYS cc_start: 0.7952 (mmtm) cc_final: 0.7741 (mmtm) REVERT: U 26 ASN cc_start: 0.8644 (t0) cc_final: 0.8183 (t0) REVERT: U 35 ARG cc_start: 0.8633 (ptm-80) cc_final: 0.8109 (ptm-80) REVERT: V 10 ARG cc_start: 0.8220 (mmm-85) cc_final: 0.7949 (mmm-85) REVERT: V 24 ILE cc_start: 0.8748 (mp) cc_final: 0.8421 (mm) REVERT: V 61 ARG cc_start: 0.7847 (ptt90) cc_final: 0.7618 (ptt180) REVERT: W 30 ASN cc_start: 0.8761 (m110) cc_final: 0.8355 (t0) REVERT: W 51 GLN cc_start: 0.8987 (tp40) cc_final: 0.8457 (tt0) REVERT: W 66 LEU cc_start: 0.8804 (mt) cc_final: 0.8553 (mp) REVERT: W 67 LEU cc_start: 0.8784 (mm) cc_final: 0.8515 (mm) REVERT: X 40 PHE cc_start: 0.8527 (m-80) cc_final: 0.8310 (m-80) REVERT: Y 26 MET cc_start: 0.7081 (ppp) cc_final: 0.6670 (ppp) REVERT: Y 54 GLN cc_start: 0.7696 (tm-30) cc_final: 0.7408 (tm-30) REVERT: Y 63 LYS cc_start: 0.8445 (mmtp) cc_final: 0.8074 (mmtp) REVERT: Y 74 HIS cc_start: 0.8402 (m-70) cc_final: 0.8031 (m-70) REVERT: Y 81 GLN cc_start: 0.8267 (mm-40) cc_final: 0.7621 (mp10) REVERT: Z 46 ARG cc_start: 0.7868 (ptm160) cc_final: 0.7523 (ptt90) REVERT: a 8 MET cc_start: 0.7419 (OUTLIER) cc_final: 0.7186 (tpt) outliers start: 265 outliers final: 184 residues processed: 2051 average time/residue: 1.3431 time to fit residues: 4656.1833 Evaluate side-chains 1939 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1744 time to evaluate : 6.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 22 GLU 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 128 THR Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain i residue 5 GLN Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 111 LYS Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 22 GLN Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain p residue 1 SER Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain v residue 87 GLN Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 220 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 81 GLU Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain N residue 21 LYS Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 35 GLN Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 4 ASN Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 51 GLN Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 71 GLU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 76 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 59 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 533 optimal weight: 8.9990 chunk 297 optimal weight: 0.9980 chunk 798 optimal weight: 10.0000 chunk 653 optimal weight: 10.0000 chunk 264 optimal weight: 6.9990 chunk 961 optimal weight: 10.0000 chunk 1038 optimal weight: 10.0000 chunk 856 optimal weight: 10.0000 chunk 953 optimal weight: 10.0000 chunk 327 optimal weight: 1.9990 chunk 771 optimal weight: 9.9990 overall best weight: 5.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 14 HIS ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 167 ASN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 ASN ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 22 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 74 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 15 HIS t 28 ASN t 48 GLN ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN G 18 GLN G 35 ASN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 99 GLN I 35 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN R 7 ASN S 42 ASN ** T 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 8 GLN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 19 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.3632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 163208 Z= 0.288 Angle : 0.676 12.543 244189 Z= 0.350 Chirality : 0.039 0.514 31235 Planarity : 0.006 0.079 13083 Dihedral : 23.143 178.180 81774 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 20.40 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.87 % Favored : 89.98 % Rotamer: Outliers : 6.34 % Allowed : 22.09 % Favored : 71.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.51 % 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: -2.95 (0.10), residues: 5919 helix: -1.00 (0.11), residues: 1855 sheet: -2.15 (0.16), residues: 957 loop : -2.53 (0.10), residues: 3107 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP P 43 HIS 0.010 0.002 HIS r 82 PHE 0.041 0.002 PHE g 46 TYR 0.033 0.002 TYR L 43 ARG 0.010 0.001 ARG P 68 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2181 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 311 poor density : 1870 time to evaluate : 6.504 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 ARG cc_start: 0.8065 (mmt90) cc_final: 0.7860 (mpt-90) REVERT: b 113 ASP cc_start: 0.3948 (m-30) cc_final: 0.3048 (t0) REVERT: b 139 THR cc_start: 0.8702 (OUTLIER) cc_final: 0.8367 (p) REVERT: b 180 MET cc_start: 0.8243 (mmm) cc_final: 0.7943 (mmm) REVERT: b 212 TRP cc_start: 0.8247 (p90) cc_final: 0.7762 (p90) REVERT: b 250 GLN cc_start: 0.8870 (tp-100) cc_final: 0.8578 (tp-100) REVERT: c 4 LEU cc_start: 0.8136 (mt) cc_final: 0.7816 (mt) REVERT: c 56 LYS cc_start: 0.8733 (mtmt) cc_final: 0.8163 (pttt) REVERT: c 80 TRP cc_start: 0.8254 (m-90) cc_final: 0.7653 (m-90) REVERT: c 82 PHE cc_start: 0.8429 (m-80) cc_final: 0.8075 (m-80) REVERT: c 126 ASN cc_start: 0.8303 (t0) cc_final: 0.7935 (t0) REVERT: c 131 ASP cc_start: 0.7751 (t0) cc_final: 0.7545 (t0) REVERT: c 165 MET cc_start: 0.8870 (tmm) cc_final: 0.8506 (tmm) REVERT: c 181 ASP cc_start: 0.8122 (t70) cc_final: 0.7818 (t0) REVERT: d 99 LYS cc_start: 0.8780 (mttt) cc_final: 0.8452 (ttpt) REVERT: d 139 LYS cc_start: 0.9424 (tttt) cc_final: 0.9192 (ttpp) REVERT: e 4 HIS cc_start: 0.8022 (t-170) cc_final: 0.7586 (t70) REVERT: e 5 ASP cc_start: 0.8753 (p0) cc_final: 0.8291 (t0) REVERT: e 18 GLU cc_start: 0.9191 (tp30) cc_final: 0.8830 (tp30) REVERT: e 19 PHE cc_start: 0.8442 (m-80) cc_final: 0.8153 (m-10) REVERT: e 25 MET cc_start: 0.9093 (mmp) cc_final: 0.8810 (mmt) REVERT: e 26 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8729 (mm110) REVERT: e 31 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7687 (mp0) REVERT: e 33 ILE cc_start: 0.9425 (mt) cc_final: 0.9173 (mp) REVERT: e 70 ARG cc_start: 0.8357 (ttt180) cc_final: 0.8124 (ttt-90) REVERT: e 97 GLU cc_start: 0.9016 (tp30) cc_final: 0.8455 (tm-30) REVERT: e 119 LYS cc_start: 0.9155 (mttp) cc_final: 0.8735 (mmmt) REVERT: e 121 PHE cc_start: 0.8513 (m-80) cc_final: 0.7777 (m-10) REVERT: e 127 TYR cc_start: 0.8614 (t80) cc_final: 0.8165 (t80) REVERT: e 132 ARG cc_start: 0.8013 (mtt-85) cc_final: 0.7675 (tpt90) REVERT: e 133 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8352 (mm-30) REVERT: e 137 PHE cc_start: 0.9435 (m-80) cc_final: 0.9051 (m-10) REVERT: e 139 GLU cc_start: 0.9210 (mp0) cc_final: 0.8866 (pm20) REVERT: e 169 LEU cc_start: 0.9333 (mt) cc_final: 0.8837 (pp) REVERT: f 31 GLU cc_start: 0.8227 (tt0) cc_final: 0.7885 (tp30) REVERT: f 61 TRP cc_start: 0.8414 (m100) cc_final: 0.8187 (m100) REVERT: f 74 MET cc_start: 0.9171 (mtm) cc_final: 0.8901 (mmm) REVERT: f 129 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8757 (mm-30) REVERT: f 138 GLN cc_start: 0.8062 (tm-30) cc_final: 0.7658 (tm-30) REVERT: f 142 GLN cc_start: 0.9319 (tp40) cc_final: 0.8969 (tp40) REVERT: g 1 MET cc_start: 0.9123 (mmm) cc_final: 0.8531 (tpp) REVERT: g 20 ASN cc_start: 0.8521 (t0) cc_final: 0.8190 (p0) REVERT: g 25 TYR cc_start: 0.8632 (t80) cc_final: 0.8233 (t80) REVERT: g 28 ASN cc_start: 0.8728 (m-40) cc_final: 0.8115 (m110) REVERT: g 35 LYS cc_start: 0.8847 (mmmm) cc_final: 0.8548 (mtpp) REVERT: g 77 THR cc_start: 0.8857 (OUTLIER) cc_final: 0.8256 (p) REVERT: g 114 GLU cc_start: 0.8430 (mp0) cc_final: 0.7603 (tt0) REVERT: g 135 HIS cc_start: 0.8667 (t-90) cc_final: 0.8184 (t70) REVERT: h 38 MET cc_start: 0.7903 (mmt) cc_final: 0.7537 (mmt) REVERT: h 86 MET cc_start: 0.1989 (OUTLIER) cc_final: 0.1571 (tpt) REVERT: j 91 GLU cc_start: 0.8951 (tp30) cc_final: 0.8715 (tp30) REVERT: j 125 TYR cc_start: 0.8009 (m-10) cc_final: 0.7758 (m-10) REVERT: k 70 ARG cc_start: 0.8461 (mtp85) cc_final: 0.7951 (tpp80) REVERT: k 100 PHE cc_start: 0.8702 (OUTLIER) cc_final: 0.8338 (m-80) REVERT: k 108 ARG cc_start: 0.8217 (ttm-80) cc_final: 0.7849 (mtp180) REVERT: k 112 PHE cc_start: 0.7472 (m-80) cc_final: 0.7125 (m-80) REVERT: l 79 LEU cc_start: 0.9083 (mt) cc_final: 0.8794 (mt) REVERT: l 91 ASP cc_start: 0.7774 (p0) cc_final: 0.7232 (p0) REVERT: l 111 ILE cc_start: 0.9210 (OUTLIER) cc_final: 0.8867 (tp) REVERT: l 128 THR cc_start: 0.9149 (OUTLIER) cc_final: 0.8940 (t) REVERT: m 44 ARG cc_start: 0.8214 (mtt-85) cc_final: 0.8000 (mtm180) REVERT: m 53 MET cc_start: 0.7865 (mtm) cc_final: 0.7341 (mtp) REVERT: m 68 PHE cc_start: 0.8220 (t80) cc_final: 0.7898 (t80) REVERT: m 88 ASN cc_start: 0.8880 (m110) cc_final: 0.8496 (m-40) REVERT: m 105 MET cc_start: 0.7467 (ppp) cc_final: 0.7002 (ppp) REVERT: m 106 ASP cc_start: 0.6201 (t0) cc_final: 0.5827 (m-30) REVERT: m 115 GLU cc_start: 0.8279 (tp30) cc_final: 0.7823 (tp30) REVERT: n 13 ASN cc_start: 0.9196 (p0) cc_final: 0.8959 (p0) REVERT: n 49 GLU cc_start: 0.8362 (mt-10) cc_final: 0.8053 (mt-10) REVERT: n 62 ASN cc_start: 0.8377 (m110) cc_final: 0.7880 (m110) REVERT: n 67 PHE cc_start: 0.8883 (t80) cc_final: 0.8490 (t80) REVERT: n 74 GLU cc_start: 0.9085 (tp30) cc_final: 0.8786 (tp30) REVERT: n 114 GLU cc_start: 0.7067 (pm20) cc_final: 0.6864 (pm20) REVERT: o 24 THR cc_start: 0.9147 (m) cc_final: 0.8829 (t) REVERT: o 80 GLU cc_start: 0.9162 (mt-10) cc_final: 0.8908 (mt-10) REVERT: o 97 PHE cc_start: 0.8557 (m-10) cc_final: 0.8102 (m-10) REVERT: p 6 GLN cc_start: 0.9050 (mt0) cc_final: 0.8703 (mm110) REVERT: p 8 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8493 (mm-30) REVERT: p 26 GLU cc_start: 0.8559 (tm-30) cc_final: 0.7950 (tm-30) REVERT: p 43 GLU cc_start: 0.8799 (pp20) cc_final: 0.8387 (pp20) REVERT: p 86 LYS cc_start: 0.8914 (mmtm) cc_final: 0.8661 (mmmm) REVERT: p 105 LYS cc_start: 0.8327 (mmtt) cc_final: 0.7843 (mmtp) REVERT: q 43 GLN cc_start: 0.8209 (mt0) cc_final: 0.7413 (mp10) REVERT: q 44 TYR cc_start: 0.8723 (m-10) cc_final: 0.7584 (m-80) REVERT: q 47 ARG cc_start: 0.8484 (ttt-90) cc_final: 0.8055 (ttt-90) REVERT: q 51 GLN cc_start: 0.9044 (OUTLIER) cc_final: 0.7842 (mp10) REVERT: q 54 ARG cc_start: 0.9104 (OUTLIER) cc_final: 0.7745 (mtp85) REVERT: q 60 TRP cc_start: 0.8823 (m-10) cc_final: 0.8223 (m-10) REVERT: q 64 ILE cc_start: 0.9208 (mm) cc_final: 0.8793 (pt) REVERT: r 10 LYS cc_start: 0.7886 (ptpp) cc_final: 0.6931 (mtmm) REVERT: r 13 ARG cc_start: 0.8654 (ttp80) cc_final: 0.7978 (ttm170) REVERT: r 15 SER cc_start: 0.9281 (t) cc_final: 0.9057 (m) REVERT: r 16 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7982 (tp30) REVERT: r 62 GLU cc_start: 0.7611 (tm-30) cc_final: 0.7404 (tm-30) REVERT: r 89 HIS cc_start: 0.8184 (t-90) cc_final: 0.7938 (t70) REVERT: s 37 THR cc_start: 0.8158 (p) cc_final: 0.7830 (p) REVERT: s 38 TYR cc_start: 0.8454 (m-80) cc_final: 0.7909 (m-10) REVERT: t 40 LYS cc_start: 0.8626 (mttt) cc_final: 0.8195 (mmmm) REVERT: t 56 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8546 (mm-30) REVERT: t 93 LEU cc_start: 0.6423 (mt) cc_final: 0.5315 (tt) REVERT: u 45 GLN cc_start: 0.8333 (tp-100) cc_final: 0.7990 (tp-100) REVERT: u 72 PHE cc_start: 0.8279 (t80) cc_final: 0.7231 (t80) REVERT: v 7 GLU cc_start: 0.7775 (tp30) cc_final: 0.7557 (tp30) REVERT: w 42 HIS cc_start: 0.5836 (OUTLIER) cc_final: 0.5023 (m-70) REVERT: w 58 LYS cc_start: 0.9017 (mtmm) cc_final: 0.8422 (mtmm) REVERT: w 62 LYS cc_start: 0.8330 (mttt) cc_final: 0.7958 (pttm) REVERT: y 17 GLU cc_start: 0.9517 (tm-30) cc_final: 0.9306 (tm-30) REVERT: y 39 GLN cc_start: 0.8226 (mt0) cc_final: 0.7767 (mt0) REVERT: y 41 HIS cc_start: 0.7353 (p-80) cc_final: 0.7057 (p-80) REVERT: y 42 LEU cc_start: 0.8910 (mt) cc_final: 0.8702 (mt) REVERT: y 44 LYS cc_start: 0.8703 (tptt) cc_final: 0.8352 (tptt) REVERT: y 45 GLN cc_start: 0.9160 (pt0) cc_final: 0.8863 (pt0) REVERT: y 48 ARG cc_start: 0.8904 (mmt-90) cc_final: 0.8564 (mpt180) REVERT: z 52 PHE cc_start: 0.9070 (p90) cc_final: 0.8404 (p90) REVERT: B 16 ARG cc_start: 0.9091 (mtt180) cc_final: 0.8795 (mtt180) REVERT: C 45 HIS cc_start: 0.7411 (OUTLIER) cc_final: 0.6578 (m90) REVERT: D 11 LYS cc_start: 0.7790 (mtpp) cc_final: 0.7490 (mtpt) REVERT: E 28 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8819 (mm) REVERT: E 29 ARG cc_start: 0.8624 (mmt180) cc_final: 0.8416 (mmp80) REVERT: E 34 LYS cc_start: 0.8539 (ptmm) cc_final: 0.8295 (ttpp) REVERT: E 46 LYS cc_start: 0.8179 (mmtm) cc_final: 0.7640 (mmtm) REVERT: F 37 GLN cc_start: 0.7434 (OUTLIER) cc_final: 0.6997 (pt0) REVERT: G 8 MET cc_start: 0.9452 (mtp) cc_final: 0.8985 (mpp) REVERT: G 26 MET cc_start: 0.9044 (mmm) cc_final: 0.8774 (mmm) REVERT: G 29 PHE cc_start: 0.8422 (m-80) cc_final: 0.8058 (m-80) REVERT: G 51 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8912 (tm-30) REVERT: G 57 ASN cc_start: 0.8879 (m-40) cc_final: 0.8611 (m-40) REVERT: G 68 PHE cc_start: 0.7723 (m-80) cc_final: 0.7514 (m-80) REVERT: G 94 ARG cc_start: 0.7830 (ttt180) cc_final: 0.7298 (ttt90) REVERT: G 112 ARG cc_start: 0.9278 (tpt170) cc_final: 0.8951 (mmm-85) REVERT: G 139 GLU cc_start: 0.8956 (tp30) cc_final: 0.8525 (tp30) REVERT: G 174 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7378 (mt-10) REVERT: G 219 THR cc_start: 0.9482 (OUTLIER) cc_final: 0.9236 (t) REVERT: H 5 HIS cc_start: 0.8274 (t70) cc_final: 0.7841 (t70) REVERT: H 21 TRP cc_start: 0.8242 (p-90) cc_final: 0.7387 (p-90) REVERT: H 35 ASP cc_start: 0.8864 (m-30) cc_final: 0.8362 (m-30) REVERT: H 39 ARG cc_start: 0.9170 (mmt90) cc_final: 0.8611 (mtt-85) REVERT: H 68 HIS cc_start: 0.8796 (m90) cc_final: 0.8537 (m90) REVERT: H 82 ASP cc_start: 0.8473 (m-30) cc_final: 0.8014 (m-30) REVERT: H 122 GLN cc_start: 0.9084 (tt0) cc_final: 0.8709 (tp-100) REVERT: H 129 PHE cc_start: 0.8783 (p90) cc_final: 0.8486 (p90) REVERT: H 133 MET cc_start: 0.8391 (ttp) cc_final: 0.8155 (ppp) REVERT: H 167 TYR cc_start: 0.7548 (t80) cc_final: 0.6657 (t80) REVERT: H 169 GLU cc_start: 0.8319 (mm-30) cc_final: 0.7966 (mm-30) REVERT: H 183 TYR cc_start: 0.7740 (t80) cc_final: 0.7351 (t80) REVERT: H 184 ASN cc_start: 0.8607 (m-40) cc_final: 0.8343 (t0) REVERT: H 189 HIS cc_start: 0.8026 (m90) cc_final: 0.7695 (m90) REVERT: H 205 GLU cc_start: 0.8138 (tp30) cc_final: 0.7867 (tp30) REVERT: I 7 LYS cc_start: 0.7876 (mttp) cc_final: 0.7620 (mmtt) REVERT: I 67 LEU cc_start: 0.8865 (mm) cc_final: 0.8614 (mm) REVERT: I 72 ARG cc_start: 0.8769 (ttm170) cc_final: 0.8542 (ttm170) REVERT: I 100 VAL cc_start: 0.8817 (t) cc_final: 0.8559 (p) REVERT: I 104 MET cc_start: 0.7566 (mmt) cc_final: 0.7180 (mmt) REVERT: I 177 MET cc_start: 0.6564 (mmp) cc_final: 0.5879 (mtm) REVERT: I 195 ASN cc_start: 0.8789 (t0) cc_final: 0.8373 (t0) REVERT: J 30 PHE cc_start: 0.7734 (m-10) cc_final: 0.7466 (m-10) REVERT: J 44 ARG cc_start: 0.7494 (mtp-110) cc_final: 0.7082 (mtp85) REVERT: J 54 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8228 (mt-10) REVERT: J 70 MET cc_start: 0.8001 (mmt) cc_final: 0.6800 (mmt) REVERT: J 81 GLN cc_start: 0.8347 (mm-40) cc_final: 0.8006 (mm-40) REVERT: J 110 MET cc_start: 0.8791 (ttm) cc_final: 0.8555 (tpp) REVERT: J 146 MET cc_start: 0.6249 (ttp) cc_final: 0.5963 (ttm) REVERT: K 5 GLU cc_start: 0.6208 (mp0) cc_final: 0.4760 (mp0) REVERT: K 21 MET cc_start: 0.8794 (mtp) cc_final: 0.7955 (mpp) REVERT: K 25 TYR cc_start: 0.8766 (m-80) cc_final: 0.8381 (m-80) REVERT: L 27 ASN cc_start: 0.8654 (m-40) cc_final: 0.7700 (m-40) REVERT: L 30 MET cc_start: 0.8174 (tmm) cc_final: 0.6665 (ptm) REVERT: L 32 ASP cc_start: 0.7736 (m-30) cc_final: 0.6832 (t0) REVERT: L 39 GLU cc_start: 0.8356 (mt-10) cc_final: 0.7824 (tt0) REVERT: L 141 HIS cc_start: 0.8722 (m170) cc_final: 0.8297 (m-70) REVERT: L 147 ASN cc_start: 0.8448 (m110) cc_final: 0.8005 (t0) REVERT: M 9 MET cc_start: 0.9138 (ttp) cc_final: 0.8853 (ttm) REVERT: M 42 GLU cc_start: 0.8137 (tp30) cc_final: 0.7856 (tp30) REVERT: M 59 GLU cc_start: 0.8364 (pp20) cc_final: 0.8070 (pp20) REVERT: M 79 ARG cc_start: 0.8803 (mtm-85) cc_final: 0.8047 (mtp-110) REVERT: M 88 LYS cc_start: 0.8870 (ttmt) cc_final: 0.8452 (tptt) REVERT: M 93 LYS cc_start: 0.8029 (tptt) cc_final: 0.7790 (tptp) REVERT: M 116 ARG cc_start: 0.8925 (ttm110) cc_final: 0.8519 (ttm-80) REVERT: N 18 VAL cc_start: 0.8981 (t) cc_final: 0.8676 (m) REVERT: N 19 PHE cc_start: 0.7799 (m-80) cc_final: 0.7588 (m-10) REVERT: N 45 MET cc_start: 0.7975 (ppp) cc_final: 0.7690 (ppp) REVERT: N 112 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8358 (tpt-90) REVERT: O 5 ARG cc_start: 0.8958 (tpp80) cc_final: 0.8240 (ttt-90) REVERT: O 9 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.8235 (ttm170) REVERT: O 15 HIS cc_start: 0.8304 (p-80) cc_final: 0.7276 (t-90) REVERT: O 16 ARG cc_start: 0.7927 (ptp90) cc_final: 0.7299 (ttm110) REVERT: O 72 ARG cc_start: 0.7217 (mmt90) cc_final: 0.6397 (mmt90) REVERT: O 90 LEU cc_start: 0.4246 (OUTLIER) cc_final: 0.3790 (tt) REVERT: P 55 ARG cc_start: 0.8816 (mpp-170) cc_final: 0.8579 (mtm-85) REVERT: P 76 TYR cc_start: 0.8734 (m-80) cc_final: 0.8474 (m-10) REVERT: P 97 ARG cc_start: 0.8712 (ttm110) cc_final: 0.7954 (ttp80) REVERT: P 127 ARG cc_start: 0.8281 (mmm-85) cc_final: 0.7947 (mtm180) REVERT: Q 8 ARG cc_start: 0.8464 (ttm110) cc_final: 0.7902 (ttm110) REVERT: Q 37 TYR cc_start: 0.7857 (p90) cc_final: 0.7402 (p90) REVERT: Q 43 LYS cc_start: 0.7978 (mmtt) cc_final: 0.7625 (mmtt) REVERT: Q 50 LYS cc_start: 0.8135 (mttt) cc_final: 0.7904 (mttt) REVERT: Q 74 GLN cc_start: 0.9177 (pp30) cc_final: 0.8786 (pp30) REVERT: Q 108 ASP cc_start: 0.8420 (m-30) cc_final: 0.7900 (t70) REVERT: R 18 LEU cc_start: 0.8647 (mt) cc_final: 0.8440 (mt) REVERT: R 33 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9147 (mt) REVERT: S 19 TYR cc_start: 0.8431 (m-80) cc_final: 0.8050 (m-80) REVERT: S 23 ARG cc_start: 0.8936 (mtp180) cc_final: 0.8711 (mtt180) REVERT: S 37 ASP cc_start: 0.8132 (p0) cc_final: 0.7872 (p0) REVERT: S 88 MET cc_start: 0.8756 (mmp) cc_final: 0.8323 (mmt) REVERT: T 32 THR cc_start: 0.9198 (m) cc_final: 0.8910 (p) REVERT: T 34 GLN cc_start: 0.7789 (tp-100) cc_final: 0.7483 (tp-100) REVERT: T 47 LYS cc_start: 0.8154 (mttp) cc_final: 0.7823 (ttpt) REVERT: T 53 ARG cc_start: 0.8136 (ttt-90) cc_final: 0.7692 (ttt90) REVERT: T 63 ARG cc_start: 0.8375 (tpt-90) cc_final: 0.8136 (tpp80) REVERT: U 1 MET cc_start: 0.7616 (tpp) cc_final: 0.7221 (tpp) REVERT: U 2 VAL cc_start: 0.9231 (OUTLIER) cc_final: 0.8786 (m) REVERT: U 8 ARG cc_start: 0.7466 (tpt-90) cc_final: 0.6912 (tpt90) REVERT: U 9 HIS cc_start: 0.7545 (m170) cc_final: 0.6910 (m170) REVERT: U 13 LYS cc_start: 0.8018 (mmtm) cc_final: 0.7811 (mmtm) REVERT: U 16 PHE cc_start: 0.8133 (t80) cc_final: 0.7653 (t80) REVERT: U 26 ASN cc_start: 0.8609 (t0) cc_final: 0.8141 (t0) REVERT: U 35 ARG cc_start: 0.8676 (ptm-80) cc_final: 0.7964 (ptm-80) REVERT: U 51 ARG cc_start: 0.7269 (mtp180) cc_final: 0.7021 (mtp180) REVERT: V 24 ILE cc_start: 0.8747 (mp) cc_final: 0.8383 (mm) REVERT: V 61 ARG cc_start: 0.7725 (ptt90) cc_final: 0.7449 (ptt180) REVERT: W 29 LYS cc_start: 0.8404 (mmtt) cc_final: 0.7815 (mmtt) REVERT: W 30 ASN cc_start: 0.8804 (m110) cc_final: 0.8305 (t0) REVERT: W 51 GLN cc_start: 0.8814 (tp40) cc_final: 0.8501 (tt0) REVERT: W 60 ARG cc_start: 0.9071 (mtt180) cc_final: 0.8810 (ttm-80) REVERT: W 66 LEU cc_start: 0.8772 (mt) cc_final: 0.8536 (mp) REVERT: X 36 ARG cc_start: 0.8479 (ptm160) cc_final: 0.8111 (ptm160) REVERT: X 37 SER cc_start: 0.8107 (m) cc_final: 0.7743 (t) REVERT: X 40 PHE cc_start: 0.8717 (m-80) cc_final: 0.8376 (m-80) REVERT: Y 4 LYS cc_start: 0.7077 (mmtm) cc_final: 0.6698 (mmtm) REVERT: Y 26 MET cc_start: 0.7167 (ppp) cc_final: 0.6678 (tmm) REVERT: Y 27 MET cc_start: 0.8903 (tmm) cc_final: 0.8588 (tmm) REVERT: Y 63 LYS cc_start: 0.8325 (mmtp) cc_final: 0.8084 (mmtp) REVERT: Y 74 HIS cc_start: 0.8153 (m-70) cc_final: 0.7888 (m-70) REVERT: Z 46 ARG cc_start: 0.8022 (ptm160) cc_final: 0.7695 (ptt90) REVERT: Z 65 ARG cc_start: 0.9083 (mmm160) cc_final: 0.8630 (mmm160) REVERT: a 8 MET cc_start: 0.7091 (OUTLIER) cc_final: 0.6642 (tpt) REVERT: a 33 LEU cc_start: 0.7413 (OUTLIER) cc_final: 0.6595 (tp) outliers start: 311 outliers final: 207 residues processed: 1996 average time/residue: 1.3516 time to fit residues: 4598.0530 Evaluate side-chains 1952 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 229 poor density : 1723 time to evaluate : 6.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE 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 139 THR Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 109 LEU Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain e residue 26 GLN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 128 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 76 ILE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 111 LYS Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 22 GLN Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 17 ARG Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 150 LYS Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 21 LYS Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 35 GLN Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 71 GLU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 59 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 950 optimal weight: 50.0000 chunk 722 optimal weight: 10.0000 chunk 499 optimal weight: 5.9990 chunk 106 optimal weight: 50.0000 chunk 458 optimal weight: 7.9990 chunk 645 optimal weight: 10.0000 chunk 965 optimal weight: 10.0000 chunk 1021 optimal weight: 10.0000 chunk 504 optimal weight: 7.9990 chunk 914 optimal weight: 10.0000 chunk 275 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 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 126 ASN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN ** g 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 88 HIS ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 93 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 48 GLN ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 72 ASN B 3 GLN B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 18 GLN ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 108 GLN ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 31 ASN H 99 GLN H 101 ASN ** I 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN J 88 HIS ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN T 49 HIS V 8 GLN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.4526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.109 163208 Z= 0.402 Angle : 0.788 13.925 244189 Z= 0.401 Chirality : 0.042 0.363 31235 Planarity : 0.006 0.087 13083 Dihedral : 23.495 179.319 81771 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 27.23 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.17 % Favored : 88.68 % Rotamer: Outliers : 7.93 % Allowed : 23.45 % Favored : 68.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.87 (0.10), residues: 5919 helix: -0.92 (0.11), residues: 1862 sheet: -2.08 (0.16), residues: 925 loop : -2.51 (0.10), residues: 3132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP L 102 HIS 0.025 0.002 HIS d 165 PHE 0.041 0.003 PHE g 46 TYR 0.025 0.002 TYR L 84 ARG 0.014 0.001 ARG e 177 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2157 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 1768 time to evaluate : 6.335 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 ARG cc_start: 0.7954 (mmt90) cc_final: 0.7752 (mpt-90) REVERT: b 113 ASP cc_start: 0.4356 (m-30) cc_final: 0.3143 (t0) REVERT: b 139 THR cc_start: 0.8716 (OUTLIER) cc_final: 0.8460 (p) REVERT: b 180 MET cc_start: 0.8358 (mmm) cc_final: 0.8059 (mmm) REVERT: b 182 LYS cc_start: 0.9175 (mttt) cc_final: 0.8974 (mtmm) REVERT: b 212 TRP cc_start: 0.8375 (p90) cc_final: 0.7886 (p90) REVERT: b 250 GLN cc_start: 0.8866 (tp-100) cc_final: 0.8446 (tp-100) REVERT: c 42 ASN cc_start: 0.8972 (t0) cc_final: 0.8504 (t0) REVERT: c 55 LYS cc_start: 0.8644 (tttt) cc_final: 0.8310 (tttt) REVERT: c 59 ARG cc_start: 0.8129 (mmm-85) cc_final: 0.7688 (tpt-90) REVERT: c 80 TRP cc_start: 0.8276 (m-90) cc_final: 0.7685 (m-90) REVERT: c 82 PHE cc_start: 0.8511 (m-80) cc_final: 0.8173 (m-80) REVERT: c 126 ASN cc_start: 0.8400 (t160) cc_final: 0.8184 (t160) REVERT: c 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8555 (tmm) REVERT: c 173 GLN cc_start: 0.8304 (tp40) cc_final: 0.8091 (tp40) REVERT: d 99 LYS cc_start: 0.8924 (mttt) cc_final: 0.8558 (ttpt) REVERT: d 139 LYS cc_start: 0.9438 (tttt) cc_final: 0.9225 (ttpp) REVERT: e 4 HIS cc_start: 0.8143 (t-170) cc_final: 0.7836 (t70) REVERT: e 18 GLU cc_start: 0.9282 (tp30) cc_final: 0.9017 (tp30) REVERT: e 19 PHE cc_start: 0.8386 (m-80) cc_final: 0.8116 (m-10) REVERT: e 25 MET cc_start: 0.9071 (mmp) cc_final: 0.8793 (mmt) REVERT: e 26 GLN cc_start: 0.9114 (OUTLIER) cc_final: 0.8845 (mm110) REVERT: e 31 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7702 (mp0) REVERT: e 33 ILE cc_start: 0.9332 (mt) cc_final: 0.9082 (mp) REVERT: e 97 GLU cc_start: 0.9089 (tp30) cc_final: 0.8642 (tm-30) REVERT: e 119 LYS cc_start: 0.9240 (mttp) cc_final: 0.8943 (mmmt) REVERT: e 121 PHE cc_start: 0.8526 (m-80) cc_final: 0.7744 (m-10) REVERT: e 127 TYR cc_start: 0.8682 (t80) cc_final: 0.8395 (t80) REVERT: e 133 GLU cc_start: 0.8708 (mm-30) cc_final: 0.8309 (mm-30) REVERT: e 158 THR cc_start: 0.8628 (p) cc_final: 0.7892 (p) REVERT: e 163 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.7868 (pm20) REVERT: e 169 LEU cc_start: 0.9337 (mt) cc_final: 0.8824 (pp) REVERT: f 21 GLN cc_start: 0.6481 (mm-40) cc_final: 0.6159 (mm-40) REVERT: f 31 GLU cc_start: 0.8260 (tt0) cc_final: 0.7966 (tp30) REVERT: f 36 LEU cc_start: 0.8501 (mt) cc_final: 0.8240 (tp) REVERT: f 61 TRP cc_start: 0.8447 (m100) cc_final: 0.8214 (m100) REVERT: f 72 ASN cc_start: 0.9279 (OUTLIER) cc_final: 0.8962 (m-40) REVERT: f 129 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8858 (mm-30) REVERT: f 138 GLN cc_start: 0.7967 (tm-30) cc_final: 0.7535 (tm-30) REVERT: g 1 MET cc_start: 0.9247 (mmm) cc_final: 0.8317 (tpp) REVERT: g 18 GLN cc_start: 0.8869 (mp10) cc_final: 0.8642 (mm-40) REVERT: g 20 ASN cc_start: 0.8681 (t0) cc_final: 0.8140 (p0) REVERT: g 35 LYS cc_start: 0.8906 (mmmm) cc_final: 0.8601 (mtpp) REVERT: g 114 GLU cc_start: 0.8463 (mp0) cc_final: 0.7749 (tt0) REVERT: g 135 HIS cc_start: 0.8650 (t-90) cc_final: 0.8214 (t70) REVERT: h 86 MET cc_start: 0.2367 (OUTLIER) cc_final: 0.1832 (tpt) REVERT: i 16 MET cc_start: 0.3989 (tmm) cc_final: 0.1382 (mmt) REVERT: i 116 MET cc_start: -0.0397 (ttt) cc_final: -0.1007 (ttp) REVERT: i 124 MET cc_start: 0.6591 (OUTLIER) cc_final: 0.5751 (ppp) REVERT: j 13 ARG cc_start: 0.9180 (mtt180) cc_final: 0.8727 (mtm-85) REVERT: j 34 ARG cc_start: 0.7956 (ttp-170) cc_final: 0.7536 (ttt-90) REVERT: j 109 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8931 (mm) REVERT: j 125 TYR cc_start: 0.8070 (m-10) cc_final: 0.7808 (m-10) REVERT: k 44 LYS cc_start: 0.8673 (mttt) cc_final: 0.8342 (mttm) REVERT: k 51 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8374 (mtmm) REVERT: k 61 VAL cc_start: 0.8786 (OUTLIER) cc_final: 0.8418 (m) REVERT: k 70 ARG cc_start: 0.8449 (mtp85) cc_final: 0.7968 (tpp80) REVERT: k 100 PHE cc_start: 0.8821 (OUTLIER) cc_final: 0.8405 (m-80) REVERT: k 108 ARG cc_start: 0.8135 (ttm-80) cc_final: 0.7713 (mtp180) REVERT: k 112 PHE cc_start: 0.7682 (m-80) cc_final: 0.7220 (m-80) REVERT: l 91 ASP cc_start: 0.7960 (p0) cc_final: 0.7424 (p0) REVERT: m 53 MET cc_start: 0.7836 (mtm) cc_final: 0.7385 (mtp) REVERT: m 68 PHE cc_start: 0.8187 (t80) cc_final: 0.7827 (t80) REVERT: m 75 GLU cc_start: 0.8538 (tp30) cc_final: 0.8319 (tp30) REVERT: m 88 ASN cc_start: 0.8899 (m110) cc_final: 0.8606 (m-40) REVERT: m 105 MET cc_start: 0.7589 (ppp) cc_final: 0.7323 (ppp) REVERT: m 115 GLU cc_start: 0.8229 (tp30) cc_final: 0.7842 (tp30) REVERT: n 43 GLU cc_start: 0.8677 (tp30) cc_final: 0.7717 (tp30) REVERT: n 46 ARG cc_start: 0.8255 (ttm170) cc_final: 0.7746 (tpp80) REVERT: n 49 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7843 (mt-10) REVERT: n 62 ASN cc_start: 0.8468 (m110) cc_final: 0.7940 (m110) REVERT: n 67 PHE cc_start: 0.8952 (t80) cc_final: 0.8630 (t80) REVERT: n 74 GLU cc_start: 0.9119 (tp30) cc_final: 0.8724 (tp30) REVERT: o 24 THR cc_start: 0.9191 (m) cc_final: 0.8880 (t) REVERT: o 38 GLN cc_start: 0.8102 (tm-30) cc_final: 0.7835 (tm-30) REVERT: o 76 LYS cc_start: 0.8867 (ptmt) cc_final: 0.8636 (pttt) REVERT: o 80 GLU cc_start: 0.9128 (mt-10) cc_final: 0.8756 (mt-10) REVERT: o 90 VAL cc_start: 0.7662 (OUTLIER) cc_final: 0.7453 (t) REVERT: o 97 PHE cc_start: 0.8721 (m-10) cc_final: 0.8395 (m-10) REVERT: p 26 GLU cc_start: 0.8616 (tm-30) cc_final: 0.7893 (tm-30) REVERT: p 43 GLU cc_start: 0.8882 (pp20) cc_final: 0.8443 (pp20) REVERT: p 86 LYS cc_start: 0.9020 (mmtm) cc_final: 0.8805 (mttm) REVERT: p 105 LYS cc_start: 0.8073 (mmtt) cc_final: 0.7453 (mmtp) REVERT: q 44 TYR cc_start: 0.8728 (m-10) cc_final: 0.7724 (m-80) REVERT: q 47 ARG cc_start: 0.8585 (ttt-90) cc_final: 0.8139 (ttt-90) REVERT: q 51 GLN cc_start: 0.9124 (OUTLIER) cc_final: 0.7841 (mp10) REVERT: q 54 ARG cc_start: 0.9041 (OUTLIER) cc_final: 0.7599 (mtp85) REVERT: q 60 TRP cc_start: 0.8828 (m-10) cc_final: 0.8197 (m-10) REVERT: r 15 SER cc_start: 0.9291 (t) cc_final: 0.9089 (m) REVERT: r 16 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.8004 (tp30) REVERT: r 37 GLU cc_start: 0.8877 (mp0) cc_final: 0.8467 (mp0) REVERT: r 82 HIS cc_start: 0.8231 (t-90) cc_final: 0.8007 (t-90) REVERT: r 84 ARG cc_start: 0.8595 (ttp80) cc_final: 0.8351 (mtm110) REVERT: s 37 THR cc_start: 0.8104 (p) cc_final: 0.7729 (p) REVERT: s 38 TYR cc_start: 0.8462 (m-80) cc_final: 0.7758 (m-10) REVERT: t 40 LYS cc_start: 0.8617 (mttt) cc_final: 0.8212 (mmmm) REVERT: t 56 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8565 (mm-30) REVERT: t 79 ASP cc_start: 0.8231 (m-30) cc_final: 0.7615 (m-30) REVERT: t 93 LEU cc_start: 0.6613 (mt) cc_final: 0.5397 (tt) REVERT: u 45 GLN cc_start: 0.8378 (tp-100) cc_final: 0.8008 (tp-100) REVERT: w 10 ARG cc_start: 0.7523 (mtm-85) cc_final: 0.7297 (mtm110) REVERT: w 36 GLN cc_start: 0.9037 (pt0) cc_final: 0.8415 (pt0) REVERT: w 42 HIS cc_start: 0.6032 (OUTLIER) cc_final: 0.5291 (m-70) REVERT: w 58 LYS cc_start: 0.8900 (mtmm) cc_final: 0.8345 (mtmm) REVERT: w 62 LYS cc_start: 0.8649 (mttt) cc_final: 0.8404 (pttm) REVERT: y 13 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7044 (mp0) REVERT: y 39 GLN cc_start: 0.8286 (mt0) cc_final: 0.7704 (mm-40) REVERT: y 44 LYS cc_start: 0.8709 (tptt) cc_final: 0.8376 (tptt) REVERT: y 45 GLN cc_start: 0.9229 (pt0) cc_final: 0.8848 (pt0) REVERT: y 48 ARG cc_start: 0.9014 (mmt-90) cc_final: 0.8635 (mmt-90) REVERT: z 46 MET cc_start: 0.8502 (mmm) cc_final: 0.7221 (tmm) REVERT: z 48 ASN cc_start: 0.9093 (t0) cc_final: 0.8494 (p0) REVERT: z 52 PHE cc_start: 0.9014 (p90) cc_final: 0.8770 (p90) REVERT: B 35 GLU cc_start: 0.7467 (mm-30) cc_final: 0.6848 (mm-30) REVERT: C 45 HIS cc_start: 0.7096 (OUTLIER) cc_final: 0.6525 (m90) REVERT: D 11 LYS cc_start: 0.7912 (mtpp) cc_final: 0.7492 (mtpt) REVERT: D 24 THR cc_start: 0.9115 (t) cc_final: 0.8772 (p) REVERT: E 28 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8790 (mm) REVERT: E 46 LYS cc_start: 0.8088 (mmtm) cc_final: 0.7702 (mmtm) REVERT: F 2 LYS cc_start: 0.7709 (mmtp) cc_final: 0.7390 (mmtt) REVERT: F 34 LYS cc_start: 0.9526 (mtmt) cc_final: 0.9108 (mtmt) REVERT: F 35 GLN cc_start: 0.8896 (mt0) cc_final: 0.7938 (mm-40) REVERT: G 5 MET cc_start: 0.7147 (OUTLIER) cc_final: 0.6616 (mmt) REVERT: G 8 MET cc_start: 0.9551 (mtp) cc_final: 0.9314 (mtt) REVERT: G 26 MET cc_start: 0.9115 (mmm) cc_final: 0.8596 (mmm) REVERT: G 41 ASN cc_start: 0.7561 (m-40) cc_final: 0.7082 (m-40) REVERT: G 51 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8979 (tm-30) REVERT: G 57 ASN cc_start: 0.8888 (m-40) cc_final: 0.8574 (m-40) REVERT: G 95 TRP cc_start: 0.8393 (t-100) cc_final: 0.8036 (t-100) REVERT: G 174 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7658 (mt-10) REVERT: G 212 TYR cc_start: 0.8342 (m-80) cc_final: 0.8045 (m-80) REVERT: H 5 HIS cc_start: 0.8460 (t70) cc_final: 0.8099 (t70) REVERT: H 21 TRP cc_start: 0.8299 (p-90) cc_final: 0.7400 (p-90) REVERT: H 35 ASP cc_start: 0.8871 (m-30) cc_final: 0.8379 (m-30) REVERT: H 68 HIS cc_start: 0.8905 (m90) cc_final: 0.8647 (m90) REVERT: H 82 ASP cc_start: 0.8523 (m-30) cc_final: 0.8005 (m-30) REVERT: H 122 GLN cc_start: 0.9117 (tt0) cc_final: 0.8737 (tp-100) REVERT: H 133 MET cc_start: 0.8491 (ttp) cc_final: 0.8079 (ppp) REVERT: H 165 GLU cc_start: 0.7237 (mp0) cc_final: 0.6808 (mp0) REVERT: H 169 GLU cc_start: 0.8293 (mm-30) cc_final: 0.8041 (mm-30) REVERT: H 183 TYR cc_start: 0.7763 (t80) cc_final: 0.7332 (t80) REVERT: H 189 HIS cc_start: 0.8057 (m90) cc_final: 0.7736 (m90) REVERT: I 53 GLN cc_start: 0.8974 (mm-40) cc_final: 0.8270 (mm-40) REVERT: I 67 LEU cc_start: 0.9069 (mm) cc_final: 0.8853 (mm) REVERT: I 123 MET cc_start: 0.8685 (tpp) cc_final: 0.8430 (tpp) REVERT: I 195 ASN cc_start: 0.8884 (t0) cc_final: 0.8423 (t0) REVERT: I 198 LEU cc_start: 0.7816 (mt) cc_final: 0.7388 (mt) REVERT: J 30 PHE cc_start: 0.7760 (m-10) cc_final: 0.7482 (m-10) REVERT: J 61 LYS cc_start: 0.8669 (tttt) cc_final: 0.8432 (tttt) REVERT: J 70 MET cc_start: 0.8022 (mmt) cc_final: 0.7711 (mmt) REVERT: J 81 GLN cc_start: 0.8490 (mm-40) cc_final: 0.8116 (mm110) REVERT: J 111 ARG cc_start: 0.7785 (ttm170) cc_final: 0.6982 (mmm-85) REVERT: J 146 MET cc_start: 0.6254 (ttp) cc_final: 0.5889 (ttm) REVERT: K 21 MET cc_start: 0.8794 (mtp) cc_final: 0.8144 (mpp) REVERT: K 25 TYR cc_start: 0.8737 (m-80) cc_final: 0.8391 (m-80) REVERT: K 42 TRP cc_start: 0.8410 (OUTLIER) cc_final: 0.7682 (m-10) REVERT: K 59 TYR cc_start: 0.8233 (m-80) cc_final: 0.7978 (m-80) REVERT: L 27 ASN cc_start: 0.8602 (m-40) cc_final: 0.7623 (m-40) REVERT: L 30 MET cc_start: 0.8070 (tmm) cc_final: 0.7191 (ptm) REVERT: L 32 ASP cc_start: 0.7809 (m-30) cc_final: 0.6893 (t0) REVERT: L 43 TYR cc_start: 0.9147 (m-80) cc_final: 0.8942 (m-80) REVERT: L 141 HIS cc_start: 0.9198 (m170) cc_final: 0.8302 (m-70) REVERT: M 3 GLN cc_start: 0.8702 (mp10) cc_final: 0.8179 (mp10) REVERT: M 26 MET cc_start: 0.8889 (ptp) cc_final: 0.7949 (pmm) REVERT: M 42 GLU cc_start: 0.8029 (tp30) cc_final: 0.7734 (tp30) REVERT: M 79 ARG cc_start: 0.8890 (mtm-85) cc_final: 0.8122 (mtp-110) REVERT: M 88 LYS cc_start: 0.8893 (ttmt) cc_final: 0.8287 (ttmm) REVERT: M 93 LYS cc_start: 0.8062 (tptt) cc_final: 0.7762 (tptt) REVERT: M 116 ARG cc_start: 0.8829 (ttm110) cc_final: 0.8492 (ttm-80) REVERT: N 4 GLN cc_start: 0.6688 (tp-100) cc_final: 0.6171 (tp-100) REVERT: N 45 MET cc_start: 0.8216 (ppp) cc_final: 0.7818 (ppp) REVERT: N 54 VAL cc_start: 0.7789 (OUTLIER) cc_final: 0.6756 (p) REVERT: N 88 GLU cc_start: 0.4791 (OUTLIER) cc_final: 0.3896 (pm20) REVERT: N 89 TYR cc_start: 0.6912 (m-80) cc_final: 0.6571 (m-80) REVERT: N 112 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.8134 (tpt-90) REVERT: O 5 ARG cc_start: 0.8891 (tpp80) cc_final: 0.8653 (ttm170) REVERT: O 43 PRO cc_start: 0.7778 (Cg_endo) cc_final: 0.7331 (Cg_exo) REVERT: O 49 PHE cc_start: 0.8642 (m-80) cc_final: 0.8371 (m-10) REVERT: O 72 ARG cc_start: 0.7279 (mmt90) cc_final: 0.6524 (mmt90) REVERT: O 90 LEU cc_start: 0.4009 (OUTLIER) cc_final: 0.3557 (tt) REVERT: Q 37 TYR cc_start: 0.7931 (p90) cc_final: 0.7443 (p90) REVERT: Q 74 GLN cc_start: 0.9107 (pp30) cc_final: 0.8821 (pp30) REVERT: R 18 LEU cc_start: 0.8570 (mt) cc_final: 0.8297 (mt) REVERT: R 69 ARG cc_start: 0.9174 (mmm-85) cc_final: 0.8911 (mmm-85) REVERT: S 37 ASP cc_start: 0.8504 (p0) cc_final: 0.7970 (p0) REVERT: S 88 MET cc_start: 0.8821 (mmp) cc_final: 0.8347 (mmt) REVERT: S 89 ARG cc_start: 0.8591 (ttm-80) cc_final: 0.8354 (ttm-80) REVERT: T 34 GLN cc_start: 0.7865 (tp-100) cc_final: 0.7541 (tp-100) REVERT: T 53 ARG cc_start: 0.8204 (ttt-90) cc_final: 0.7732 (ttt90) REVERT: T 57 ARG cc_start: 0.8984 (ttt180) cc_final: 0.8670 (ttm170) REVERT: T 63 ARG cc_start: 0.8402 (tpt-90) cc_final: 0.8115 (tpp80) REVERT: T 68 TYR cc_start: 0.9345 (t80) cc_final: 0.9079 (t80) REVERT: U 1 MET cc_start: 0.7815 (tpp) cc_final: 0.7397 (tpp) REVERT: U 8 ARG cc_start: 0.7490 (tpt-90) cc_final: 0.7178 (tpt90) REVERT: U 9 HIS cc_start: 0.7426 (m170) cc_final: 0.6675 (m170) REVERT: U 13 LYS cc_start: 0.8122 (mmtm) cc_final: 0.7844 (mmtm) REVERT: U 26 ASN cc_start: 0.8615 (t0) cc_final: 0.7987 (t0) REVERT: U 35 ARG cc_start: 0.8578 (ptm-80) cc_final: 0.7824 (ptm-80) REVERT: U 38 PHE cc_start: 0.8343 (p90) cc_final: 0.7954 (p90) REVERT: U 51 ARG cc_start: 0.7195 (mtp180) cc_final: 0.6865 (mtp180) REVERT: V 61 ARG cc_start: 0.7696 (ptt90) cc_final: 0.7344 (ptt180) REVERT: W 29 LYS cc_start: 0.8641 (mmtt) cc_final: 0.8404 (mmtp) REVERT: W 30 ASN cc_start: 0.8815 (m110) cc_final: 0.8286 (t0) REVERT: W 66 LEU cc_start: 0.8826 (mt) cc_final: 0.8559 (mp) REVERT: X 69 LYS cc_start: 0.7719 (mtpt) cc_final: 0.7478 (mttm) REVERT: Y 4 LYS cc_start: 0.7559 (mmtm) cc_final: 0.7043 (mmtm) REVERT: Y 19 HIS cc_start: 0.8746 (t70) cc_final: 0.8512 (t70) REVERT: Y 26 MET cc_start: 0.7056 (ppp) cc_final: 0.6543 (tmm) REVERT: Y 27 MET cc_start: 0.8911 (tmm) cc_final: 0.8678 (tmm) REVERT: Z 20 ARG cc_start: 0.7726 (ptp90) cc_final: 0.7301 (ptp-170) REVERT: Z 46 ARG cc_start: 0.8062 (ptm160) cc_final: 0.7853 (ptm160) REVERT: Z 65 ARG cc_start: 0.9183 (mmm160) cc_final: 0.8751 (mmm160) REVERT: a 8 MET cc_start: 0.7266 (OUTLIER) cc_final: 0.6859 (tpt) REVERT: a 33 LEU cc_start: 0.7184 (OUTLIER) cc_final: 0.6745 (tp) outliers start: 389 outliers final: 281 residues processed: 1932 average time/residue: 1.4895 time to fit residues: 4942.8433 Evaluate side-chains 1977 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 1671 time to evaluate : 6.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 148 GLN Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain e residue 26 GLN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 128 SER Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 43 ASN Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 111 LYS Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 119 LEU Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 72 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 95 SER Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 GLN Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 49 ILE Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain G residue 5 MET Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 43 ARG Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 147 ASN Chi-restraints excluded: chain J residue 160 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 71 ILE Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 109 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain O residue 35 GLN Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 71 GLU Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 59 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 850 optimal weight: 30.0000 chunk 579 optimal weight: 50.0000 chunk 14 optimal weight: 5.9990 chunk 760 optimal weight: 20.0000 chunk 421 optimal weight: 1.9990 chunk 871 optimal weight: 10.0000 chunk 706 optimal weight: 20.0000 chunk 1 optimal weight: 2.9990 chunk 521 optimal weight: 7.9990 chunk 917 optimal weight: 10.0000 chunk 257 optimal weight: 7.9990 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 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN d 163 ASN ** f 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 110 HIS ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 54 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 116 GLN p 14 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 68 ASN u 73 ASN ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 99 GLN I 53 GLN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 99 ASN I 125 ASN I 130 ASN I 151 GLN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN R 7 ASN T 49 HIS V 8 GLN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 172 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.4665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 163208 Z= 0.273 Angle : 0.665 13.528 244189 Z= 0.342 Chirality : 0.038 0.295 31235 Planarity : 0.005 0.080 13083 Dihedral : 23.474 179.677 81771 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 21.70 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.77 % Favored : 90.10 % Rotamer: Outliers : 7.19 % Allowed : 26.24 % Favored : 66.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.10), residues: 5919 helix: -0.61 (0.12), residues: 1847 sheet: -2.03 (0.15), residues: 982 loop : -2.33 (0.11), residues: 3090 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP P 43 HIS 0.009 0.001 HIS v 88 PHE 0.042 0.002 PHE g 46 TYR 0.023 0.002 TYR L 84 ARG 0.011 0.001 ARG P 97 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2112 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1759 time to evaluate : 5.793 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 ARG cc_start: 0.7780 (mmt90) cc_final: 0.7540 (mpt-90) REVERT: b 113 ASP cc_start: 0.4205 (m-30) cc_final: 0.2968 (t0) REVERT: b 139 THR cc_start: 0.8731 (OUTLIER) cc_final: 0.8391 (p) REVERT: b 182 LYS cc_start: 0.9172 (mttt) cc_final: 0.8965 (mtmm) REVERT: b 212 TRP cc_start: 0.8223 (p90) cc_final: 0.7725 (p90) REVERT: c 13 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.6905 (ptt180) REVERT: c 42 ASN cc_start: 0.8973 (t0) cc_final: 0.8517 (t0) REVERT: c 55 LYS cc_start: 0.8390 (tttt) cc_final: 0.8019 (tttt) REVERT: c 59 ARG cc_start: 0.8288 (mmm-85) cc_final: 0.7695 (tpt-90) REVERT: c 80 TRP cc_start: 0.8234 (m-90) cc_final: 0.7662 (m-90) REVERT: c 82 PHE cc_start: 0.8488 (m-80) cc_final: 0.8102 (m-80) REVERT: c 131 ASP cc_start: 0.7642 (t0) cc_final: 0.7405 (t0) REVERT: c 165 MET cc_start: 0.8891 (tmm) cc_final: 0.8529 (tmm) REVERT: c 173 GLN cc_start: 0.8290 (tp40) cc_final: 0.7969 (tp-100) REVERT: d 99 LYS cc_start: 0.8755 (mttt) cc_final: 0.8263 (ttpt) REVERT: d 115 GLN cc_start: 0.9054 (mm110) cc_final: 0.8770 (mm-40) REVERT: d 139 LYS cc_start: 0.9400 (tttt) cc_final: 0.9160 (ttpp) REVERT: e 18 GLU cc_start: 0.9269 (tp30) cc_final: 0.8962 (tp30) REVERT: e 19 PHE cc_start: 0.8288 (m-80) cc_final: 0.7793 (m-10) REVERT: e 25 MET cc_start: 0.9056 (mmp) cc_final: 0.8809 (mmt) REVERT: e 26 GLN cc_start: 0.9108 (OUTLIER) cc_final: 0.8821 (mm110) REVERT: e 31 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7690 (mp0) REVERT: e 33 ILE cc_start: 0.9256 (mt) cc_final: 0.9008 (mp) REVERT: e 37 MET cc_start: 0.7632 (ttt) cc_final: 0.7315 (ttt) REVERT: e 96 TRP cc_start: 0.7917 (m100) cc_final: 0.6789 (m100) REVERT: e 97 GLU cc_start: 0.9056 (tp30) cc_final: 0.8591 (tm-30) REVERT: e 100 GLU cc_start: 0.8818 (tt0) cc_final: 0.8462 (mt-10) REVERT: e 119 LYS cc_start: 0.9142 (mttp) cc_final: 0.8711 (mmmt) REVERT: e 121 PHE cc_start: 0.8396 (m-80) cc_final: 0.7374 (m-10) REVERT: e 127 TYR cc_start: 0.8633 (t80) cc_final: 0.8253 (t80) REVERT: e 132 ARG cc_start: 0.8185 (mtt-85) cc_final: 0.7615 (tpt170) REVERT: e 133 GLU cc_start: 0.8680 (mm-30) cc_final: 0.8105 (mm-30) REVERT: e 139 GLU cc_start: 0.9080 (mp0) cc_final: 0.8521 (pm20) REVERT: e 158 THR cc_start: 0.8674 (p) cc_final: 0.7951 (p) REVERT: f 31 GLU cc_start: 0.8321 (tt0) cc_final: 0.7994 (tp30) REVERT: f 61 TRP cc_start: 0.8445 (m100) cc_final: 0.8209 (m100) REVERT: f 72 ASN cc_start: 0.9272 (OUTLIER) cc_final: 0.8985 (m-40) REVERT: f 138 GLN cc_start: 0.8094 (tm-30) cc_final: 0.7753 (tm-30) REVERT: g 35 LYS cc_start: 0.8841 (mmmm) cc_final: 0.8619 (mtpp) REVERT: g 77 THR cc_start: 0.9004 (OUTLIER) cc_final: 0.8722 (p) REVERT: g 114 GLU cc_start: 0.8445 (mp0) cc_final: 0.7694 (tt0) REVERT: g 135 HIS cc_start: 0.8705 (t-90) cc_final: 0.8275 (t70) REVERT: h 86 MET cc_start: 0.2454 (OUTLIER) cc_final: 0.2180 (tpt) REVERT: i 16 MET cc_start: 0.4777 (tmm) cc_final: 0.2349 (mmt) REVERT: i 124 MET cc_start: 0.6627 (OUTLIER) cc_final: 0.6384 (ppp) REVERT: j 13 ARG cc_start: 0.9132 (mtt180) cc_final: 0.8745 (mtm-85) REVERT: j 16 TYR cc_start: 0.8233 (m-80) cc_final: 0.7636 (m-80) REVERT: j 34 ARG cc_start: 0.7977 (ttp-170) cc_final: 0.7538 (ttt-90) REVERT: j 109 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.8913 (mm) REVERT: k 51 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8441 (mtmm) REVERT: k 100 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8267 (m-80) REVERT: l 51 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7717 (tt0) REVERT: l 64 PHE cc_start: 0.8619 (p90) cc_final: 0.8415 (p90) REVERT: l 73 ILE cc_start: 0.8338 (tp) cc_final: 0.8134 (tp) REVERT: l 91 ASP cc_start: 0.7855 (p0) cc_final: 0.7274 (p0) REVERT: l 107 PHE cc_start: 0.8257 (m-10) cc_final: 0.7845 (m-10) REVERT: m 53 MET cc_start: 0.8005 (mtm) cc_final: 0.7488 (mtp) REVERT: m 68 PHE cc_start: 0.8145 (t80) cc_final: 0.7731 (t80) REVERT: m 88 ASN cc_start: 0.8871 (m110) cc_final: 0.8496 (m-40) REVERT: m 105 MET cc_start: 0.7595 (ppp) cc_final: 0.7197 (ppp) REVERT: m 115 GLU cc_start: 0.8179 (tp30) cc_final: 0.7789 (tp30) REVERT: n 46 ARG cc_start: 0.8216 (ttm170) cc_final: 0.7743 (tpp80) REVERT: n 49 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7866 (mt-10) REVERT: n 62 ASN cc_start: 0.8165 (m110) cc_final: 0.7713 (m110) REVERT: n 67 PHE cc_start: 0.8889 (t80) cc_final: 0.8540 (t80) REVERT: n 74 GLU cc_start: 0.9050 (tp30) cc_final: 0.8664 (tp30) REVERT: o 24 THR cc_start: 0.9232 (m) cc_final: 0.8947 (t) REVERT: o 38 GLN cc_start: 0.7981 (tm-30) cc_final: 0.7627 (tm-30) REVERT: o 67 ASN cc_start: 0.8745 (p0) cc_final: 0.8164 (m-40) REVERT: o 80 GLU cc_start: 0.9181 (mt-10) cc_final: 0.8870 (mt-10) REVERT: o 90 VAL cc_start: 0.7606 (OUTLIER) cc_final: 0.7403 (t) REVERT: p 8 GLU cc_start: 0.8758 (mm-30) cc_final: 0.8126 (mm-30) REVERT: p 26 GLU cc_start: 0.8646 (tm-30) cc_final: 0.7940 (tm-30) REVERT: p 43 GLU cc_start: 0.8930 (pp20) cc_final: 0.8518 (pp20) REVERT: p 54 LEU cc_start: 0.9154 (pp) cc_final: 0.8929 (pp) REVERT: p 74 GLN cc_start: 0.7337 (mm-40) cc_final: 0.6933 (mm-40) REVERT: p 86 LYS cc_start: 0.9065 (mmtm) cc_final: 0.8807 (mmtm) REVERT: q 44 TYR cc_start: 0.8829 (m-10) cc_final: 0.7827 (m-80) REVERT: q 47 ARG cc_start: 0.8602 (ttt-90) cc_final: 0.8198 (ttt-90) REVERT: q 51 GLN cc_start: 0.9073 (OUTLIER) cc_final: 0.7816 (mp10) REVERT: q 54 ARG cc_start: 0.9088 (OUTLIER) cc_final: 0.7598 (mtp85) REVERT: q 60 TRP cc_start: 0.8735 (m-10) cc_final: 0.8128 (m-10) REVERT: q 64 ILE cc_start: 0.9229 (mm) cc_final: 0.8813 (pt) REVERT: q 108 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8789 (tt) REVERT: r 16 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.8100 (tp30) REVERT: r 37 GLU cc_start: 0.8929 (mp0) cc_final: 0.8729 (mp0) REVERT: r 84 ARG cc_start: 0.8616 (ttp80) cc_final: 0.8306 (mtm110) REVERT: s 37 THR cc_start: 0.8059 (p) cc_final: 0.7856 (p) REVERT: s 38 TYR cc_start: 0.8461 (m-80) cc_final: 0.7883 (m-10) REVERT: t 40 LYS cc_start: 0.8599 (mttt) cc_final: 0.8215 (mmmm) REVERT: t 56 GLU cc_start: 0.8840 (mm-30) cc_final: 0.8546 (mm-30) REVERT: t 79 ASP cc_start: 0.8195 (m-30) cc_final: 0.7542 (m-30) REVERT: t 93 LEU cc_start: 0.6691 (mt) cc_final: 0.5521 (tt) REVERT: u 45 GLN cc_start: 0.8348 (tp-100) cc_final: 0.8007 (tp-100) REVERT: u 72 PHE cc_start: 0.8233 (t80) cc_final: 0.7197 (t80) REVERT: u 94 PHE cc_start: 0.7701 (p90) cc_final: 0.7087 (p90) REVERT: v 11 GLU cc_start: 0.8681 (tp30) cc_final: 0.8229 (tp30) REVERT: v 12 GLN cc_start: 0.8598 (tm-30) cc_final: 0.8196 (tm-30) REVERT: v 24 ASN cc_start: 0.8594 (m-40) cc_final: 0.8349 (t0) REVERT: w 10 ARG cc_start: 0.7372 (mtm-85) cc_final: 0.7171 (mtm110) REVERT: w 42 HIS cc_start: 0.5747 (OUTLIER) cc_final: 0.4890 (m-70) REVERT: w 58 LYS cc_start: 0.8924 (mtmm) cc_final: 0.8559 (mtmm) REVERT: y 1 MET cc_start: 0.7019 (tpt) cc_final: 0.6706 (tpp) REVERT: y 13 GLU cc_start: 0.7357 (mt-10) cc_final: 0.6897 (mp0) REVERT: y 39 GLN cc_start: 0.8240 (mt0) cc_final: 0.7730 (mm-40) REVERT: y 44 LYS cc_start: 0.8733 (tptt) cc_final: 0.8387 (tptt) REVERT: y 45 GLN cc_start: 0.9159 (pt0) cc_final: 0.8800 (pt0) REVERT: y 48 ARG cc_start: 0.9017 (mmt-90) cc_final: 0.8636 (mpt180) REVERT: z 5 LYS cc_start: 0.8782 (mtpp) cc_final: 0.8323 (mmtp) REVERT: z 26 LEU cc_start: 0.9117 (mt) cc_final: 0.8894 (mt) REVERT: z 46 MET cc_start: 0.8376 (mmm) cc_final: 0.6909 (tmm) REVERT: z 48 ASN cc_start: 0.9038 (t0) cc_final: 0.8496 (p0) REVERT: z 52 PHE cc_start: 0.8950 (p90) cc_final: 0.8624 (p90) REVERT: B 35 GLU cc_start: 0.7436 (mm-30) cc_final: 0.6890 (mm-30) REVERT: C 34 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7692 (tm-30) REVERT: C 45 HIS cc_start: 0.7001 (OUTLIER) cc_final: 0.6476 (m90) REVERT: D 11 LYS cc_start: 0.7803 (mtpp) cc_final: 0.7509 (mtpt) REVERT: E 46 LYS cc_start: 0.8027 (mmtm) cc_final: 0.7655 (mmtm) REVERT: F 34 LYS cc_start: 0.9491 (mtmt) cc_final: 0.9250 (mtmt) REVERT: F 35 GLN cc_start: 0.8925 (mt0) cc_final: 0.7762 (mm-40) REVERT: F 37 GLN cc_start: 0.7346 (OUTLIER) cc_final: 0.6991 (pt0) REVERT: G 8 MET cc_start: 0.9509 (mtp) cc_final: 0.9309 (mtt) REVERT: G 26 MET cc_start: 0.9100 (mmm) cc_final: 0.8627 (mmm) REVERT: G 41 ASN cc_start: 0.8133 (m-40) cc_final: 0.7510 (m110) REVERT: G 51 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8978 (tm-30) REVERT: G 57 ASN cc_start: 0.8782 (m-40) cc_final: 0.8538 (m-40) REVERT: G 68 PHE cc_start: 0.7894 (m-80) cc_final: 0.7653 (m-80) REVERT: G 119 GLN cc_start: 0.9219 (mm110) cc_final: 0.8961 (mp10) REVERT: G 174 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7452 (mt-10) REVERT: G 187 ASP cc_start: 0.7625 (OUTLIER) cc_final: 0.7235 (m-30) REVERT: H 5 HIS cc_start: 0.8451 (t70) cc_final: 0.8039 (t70) REVERT: H 9 ILE cc_start: 0.9448 (mp) cc_final: 0.9210 (mp) REVERT: H 21 TRP cc_start: 0.8187 (p-90) cc_final: 0.7485 (p-90) REVERT: H 35 ASP cc_start: 0.8908 (m-30) cc_final: 0.8406 (m-30) REVERT: H 68 HIS cc_start: 0.8656 (m90) cc_final: 0.8437 (m90) REVERT: H 82 ASP cc_start: 0.8457 (m-30) cc_final: 0.7984 (m-30) REVERT: H 122 GLN cc_start: 0.9117 (tt0) cc_final: 0.8822 (tp-100) REVERT: H 133 MET cc_start: 0.8480 (ttp) cc_final: 0.8267 (ppp) REVERT: H 156 LEU cc_start: 0.7854 (pp) cc_final: 0.7536 (pt) REVERT: H 169 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7706 (mm-30) REVERT: H 183 TYR cc_start: 0.7685 (t80) cc_final: 0.7298 (t80) REVERT: H 189 HIS cc_start: 0.8008 (m90) cc_final: 0.7764 (m90) REVERT: I 195 ASN cc_start: 0.8882 (t0) cc_final: 0.7683 (t0) REVERT: J 30 PHE cc_start: 0.7729 (m-10) cc_final: 0.7492 (m-10) REVERT: J 54 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8273 (mt-10) REVERT: J 61 LYS cc_start: 0.8660 (tttt) cc_final: 0.8321 (tttt) REVERT: J 70 MET cc_start: 0.7935 (mmt) cc_final: 0.7595 (mmt) REVERT: J 81 GLN cc_start: 0.8401 (mm-40) cc_final: 0.8144 (mm-40) REVERT: J 85 LYS cc_start: 0.8318 (mmtm) cc_final: 0.7899 (mmtm) REVERT: J 111 ARG cc_start: 0.7807 (ttm170) cc_final: 0.7104 (mmm-85) REVERT: J 146 MET cc_start: 0.6065 (ttp) cc_final: 0.5840 (ttm) REVERT: K 2 ARG cc_start: 0.7089 (OUTLIER) cc_final: 0.6598 (mtt90) REVERT: K 21 MET cc_start: 0.8796 (mtp) cc_final: 0.8165 (mpp) REVERT: K 25 TYR cc_start: 0.8764 (m-10) cc_final: 0.8434 (m-80) REVERT: K 42 TRP cc_start: 0.8434 (OUTLIER) cc_final: 0.7641 (m-10) REVERT: L 27 ASN cc_start: 0.8585 (m-40) cc_final: 0.8282 (m-40) REVERT: L 30 MET cc_start: 0.8182 (tmm) cc_final: 0.7626 (ptm) REVERT: L 32 ASP cc_start: 0.7927 (m-30) cc_final: 0.6960 (t0) REVERT: L 141 HIS cc_start: 0.9094 (m170) cc_final: 0.8115 (m-70) REVERT: M 26 MET cc_start: 0.8821 (ptp) cc_final: 0.7840 (pmm) REVERT: M 42 GLU cc_start: 0.8010 (tp30) cc_final: 0.7732 (tp30) REVERT: M 79 ARG cc_start: 0.8790 (mtm-85) cc_final: 0.8171 (mtp-110) REVERT: M 88 LYS cc_start: 0.8895 (ttmt) cc_final: 0.8538 (ttmm) REVERT: M 93 LYS cc_start: 0.8034 (tptt) cc_final: 0.7706 (tptt) REVERT: M 116 ARG cc_start: 0.8749 (ttm110) cc_final: 0.8080 (tpp80) REVERT: N 18 VAL cc_start: 0.8837 (p) cc_final: 0.8470 (m) REVERT: N 45 MET cc_start: 0.8075 (ppp) cc_final: 0.7823 (ppp) REVERT: N 54 VAL cc_start: 0.7537 (OUTLIER) cc_final: 0.7231 (m) REVERT: N 67 LYS cc_start: 0.7992 (pttm) cc_final: 0.7731 (tptp) REVERT: N 88 GLU cc_start: 0.4851 (OUTLIER) cc_final: 0.3965 (pm20) REVERT: O 5 ARG cc_start: 0.8887 (tpp80) cc_final: 0.8637 (ttm170) REVERT: O 14 ASP cc_start: 0.7859 (t0) cc_final: 0.6952 (t0) REVERT: O 15 HIS cc_start: 0.8412 (p-80) cc_final: 0.7494 (t70) REVERT: O 90 LEU cc_start: 0.4129 (OUTLIER) cc_final: 0.3572 (tt) REVERT: P 55 ARG cc_start: 0.8966 (mpp-170) cc_final: 0.8675 (mtm-85) REVERT: P 75 GLU cc_start: 0.8342 (tt0) cc_final: 0.7580 (tp30) REVERT: P 76 TYR cc_start: 0.8791 (m-10) cc_final: 0.8529 (m-10) REVERT: P 97 ARG cc_start: 0.8577 (ttm110) cc_final: 0.8118 (ttp80) REVERT: P 127 ARG cc_start: 0.8294 (mmm-85) cc_final: 0.7957 (mtm180) REVERT: Q 37 TYR cc_start: 0.7758 (p90) cc_final: 0.7279 (p90) REVERT: Q 65 TYR cc_start: 0.7927 (t80) cc_final: 0.7607 (t80) REVERT: Q 74 GLN cc_start: 0.9272 (pp30) cc_final: 0.8932 (pp30) REVERT: Q 95 HIS cc_start: 0.8574 (m170) cc_final: 0.8328 (m170) REVERT: R 8 ILE cc_start: 0.8884 (mm) cc_final: 0.8636 (mm) REVERT: R 16 ILE cc_start: 0.8773 (mp) cc_final: 0.8549 (mt) REVERT: R 18 LEU cc_start: 0.8569 (mt) cc_final: 0.8292 (mt) REVERT: R 47 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8556 (mt) REVERT: S 37 ASP cc_start: 0.8462 (p0) cc_final: 0.8064 (p0) REVERT: S 88 MET cc_start: 0.8704 (mmp) cc_final: 0.8281 (mmt) REVERT: T 34 GLN cc_start: 0.7728 (tp-100) cc_final: 0.7456 (tp-100) REVERT: T 53 ARG cc_start: 0.8149 (ttt-90) cc_final: 0.7768 (ttt90) REVERT: T 57 ARG cc_start: 0.8899 (ttt180) cc_final: 0.8501 (ttm170) REVERT: T 63 ARG cc_start: 0.8321 (tpt-90) cc_final: 0.8095 (tpp80) REVERT: T 68 TYR cc_start: 0.9306 (t80) cc_final: 0.9044 (t80) REVERT: T 76 ARG cc_start: 0.8848 (mtp-110) cc_final: 0.8559 (mtm110) REVERT: T 77 TYR cc_start: 0.8778 (t80) cc_final: 0.8033 (t80) REVERT: U 2 VAL cc_start: 0.9156 (OUTLIER) cc_final: 0.8940 (m) REVERT: U 9 HIS cc_start: 0.7434 (m170) cc_final: 0.6968 (m170) REVERT: U 13 LYS cc_start: 0.8100 (mmtm) cc_final: 0.7809 (mmtm) REVERT: U 26 ASN cc_start: 0.8661 (t0) cc_final: 0.8030 (t0) REVERT: U 35 ARG cc_start: 0.8610 (ptm-80) cc_final: 0.7800 (ptm-80) REVERT: W 30 ASN cc_start: 0.8784 (m110) cc_final: 0.8218 (t0) REVERT: W 66 LEU cc_start: 0.8818 (mt) cc_final: 0.8556 (mp) REVERT: X 69 LYS cc_start: 0.7632 (mtpt) cc_final: 0.7377 (mttm) REVERT: Y 4 LYS cc_start: 0.7459 (mmtm) cc_final: 0.6867 (mmtm) REVERT: Y 12 GLN cc_start: 0.8922 (tt0) cc_final: 0.8721 (pp30) REVERT: Y 19 HIS cc_start: 0.8575 (t70) cc_final: 0.8367 (t70) REVERT: Y 26 MET cc_start: 0.6899 (ppp) cc_final: 0.6398 (tmm) REVERT: Y 54 GLN cc_start: 0.7637 (tm-30) cc_final: 0.7279 (tm-30) REVERT: Y 74 HIS cc_start: 0.8146 (m-70) cc_final: 0.7933 (m-70) REVERT: Z 54 ARG cc_start: 0.8728 (ptt-90) cc_final: 0.8444 (ppt170) REVERT: a 8 MET cc_start: 0.7351 (OUTLIER) cc_final: 0.6851 (tpt) REVERT: a 33 LEU cc_start: 0.7137 (OUTLIER) cc_final: 0.6763 (tp) outliers start: 353 outliers final: 248 residues processed: 1925 average time/residue: 1.3350 time to fit residues: 4376.5910 Evaluate side-chains 1947 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1670 time to evaluate : 6.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 131 MET Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 13 ARG Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 26 GLN Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 136 ILE Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 111 LYS Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 8 ILE 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 16 GLU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 42 TRP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 24 ASN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain O residue 6 ILE Chi-restraints excluded: chain O residue 35 GLN Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 47 LEU Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain T residue 2 LEU Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 59 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 343 optimal weight: 8.9990 chunk 920 optimal weight: 20.0000 chunk 201 optimal weight: 5.9990 chunk 599 optimal weight: 20.0000 chunk 252 optimal weight: 5.9990 chunk 1022 optimal weight: 20.0000 chunk 848 optimal weight: 10.0000 chunk 473 optimal weight: 7.9990 chunk 85 optimal weight: 6.9990 chunk 338 optimal weight: 20.0000 chunk 536 optimal weight: 20.0000 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 28 ASN g 145 ASN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 93 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 116 GLN p 74 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 56 HIS ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.4954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 163208 Z= 0.347 Angle : 0.728 13.797 244189 Z= 0.371 Chirality : 0.040 0.297 31235 Planarity : 0.006 0.078 13083 Dihedral : 23.557 179.370 81769 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 26.03 Ramachandran Plot: Outliers : 0.14 % Allowed : 11.32 % Favored : 88.55 % Rotamer: Outliers : 8.21 % Allowed : 27.20 % Favored : 64.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.10), residues: 5919 helix: -0.61 (0.12), residues: 1858 sheet: -2.04 (0.15), residues: 979 loop : -2.33 (0.11), residues: 3082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP P 43 HIS 0.010 0.002 HIS v 88 PHE 0.046 0.002 PHE H 129 TYR 0.024 0.002 TYR L 84 ARG 0.010 0.001 ARG N 32 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2119 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1716 time to evaluate : 5.707 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 ARG cc_start: 0.7838 (mmt90) cc_final: 0.7583 (mpt-90) REVERT: b 58 LYS cc_start: 0.7893 (tttt) cc_final: 0.7664 (ttpp) REVERT: b 113 ASP cc_start: 0.4421 (m-30) cc_final: 0.2868 (t0) REVERT: b 139 THR cc_start: 0.8744 (OUTLIER) cc_final: 0.8476 (p) REVERT: b 180 MET cc_start: 0.8364 (mmm) cc_final: 0.8038 (mmm) REVERT: b 182 LYS cc_start: 0.9205 (mttt) cc_final: 0.8967 (mtmm) REVERT: b 212 TRP cc_start: 0.8320 (p90) cc_final: 0.7856 (p90) REVERT: c 13 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7280 (ptt180) REVERT: c 42 ASN cc_start: 0.8958 (t0) cc_final: 0.8520 (t0) REVERT: c 55 LYS cc_start: 0.8288 (tttt) cc_final: 0.8061 (tttt) REVERT: c 59 ARG cc_start: 0.8378 (mmm-85) cc_final: 0.7817 (tpt-90) REVERT: c 80 TRP cc_start: 0.8300 (m-90) cc_final: 0.7701 (m-90) REVERT: c 82 PHE cc_start: 0.8532 (m-80) cc_final: 0.8173 (m-80) REVERT: c 131 ASP cc_start: 0.7763 (t0) cc_final: 0.7505 (t0) REVERT: c 165 MET cc_start: 0.8941 (tmm) cc_final: 0.8521 (tmm) REVERT: c 173 GLN cc_start: 0.8340 (tp40) cc_final: 0.8027 (tp-100) REVERT: d 99 LYS cc_start: 0.8767 (mttt) cc_final: 0.8394 (ttpt) REVERT: d 139 LYS cc_start: 0.9437 (tttt) cc_final: 0.9225 (ttpp) REVERT: e 18 GLU cc_start: 0.9295 (tp30) cc_final: 0.8943 (tp30) REVERT: e 19 PHE cc_start: 0.8298 (m-80) cc_final: 0.7908 (m-10) REVERT: e 25 MET cc_start: 0.9070 (mmp) cc_final: 0.8800 (mmt) REVERT: e 31 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7677 (mp0) REVERT: e 33 ILE cc_start: 0.9269 (mt) cc_final: 0.9023 (mp) REVERT: e 96 TRP cc_start: 0.7999 (m100) cc_final: 0.6719 (m100) REVERT: e 97 GLU cc_start: 0.9050 (tp30) cc_final: 0.8632 (tm-30) REVERT: e 100 GLU cc_start: 0.8875 (tt0) cc_final: 0.8530 (mt-10) REVERT: e 119 LYS cc_start: 0.9160 (mttp) cc_final: 0.8710 (mmmt) REVERT: e 121 PHE cc_start: 0.8485 (m-80) cc_final: 0.7691 (m-80) REVERT: e 127 TYR cc_start: 0.8806 (t80) cc_final: 0.8447 (t80) REVERT: e 129 MET cc_start: 0.7870 (tmm) cc_final: 0.7125 (tmm) REVERT: e 133 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8296 (mm-30) REVERT: e 137 PHE cc_start: 0.9326 (m-10) cc_final: 0.9108 (m-10) REVERT: e 139 GLU cc_start: 0.9170 (mp0) cc_final: 0.8769 (pm20) REVERT: e 158 THR cc_start: 0.8642 (p) cc_final: 0.7881 (p) REVERT: e 163 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7635 (pm20) REVERT: f 31 GLU cc_start: 0.8324 (tt0) cc_final: 0.8025 (tp30) REVERT: f 61 TRP cc_start: 0.8491 (m100) cc_final: 0.8212 (m100) REVERT: f 72 ASN cc_start: 0.9272 (OUTLIER) cc_final: 0.9002 (m-40) REVERT: f 138 GLN cc_start: 0.8413 (tm-30) cc_final: 0.7939 (tm-30) REVERT: f 142 GLN cc_start: 0.9346 (tp40) cc_final: 0.9062 (tp40) REVERT: g 35 LYS cc_start: 0.8986 (mmmm) cc_final: 0.8778 (mtpp) REVERT: g 77 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8660 (p) REVERT: g 114 GLU cc_start: 0.8399 (mp0) cc_final: 0.7711 (tt0) REVERT: g 135 HIS cc_start: 0.8686 (t-90) cc_final: 0.8273 (t70) REVERT: h 86 MET cc_start: 0.2447 (OUTLIER) cc_final: 0.2157 (tpt) REVERT: i 16 MET cc_start: 0.5354 (tmm) cc_final: 0.2875 (mmt) REVERT: i 124 MET cc_start: 0.6675 (OUTLIER) cc_final: 0.6072 (ppp) REVERT: j 13 ARG cc_start: 0.9157 (mtt180) cc_final: 0.8771 (mtm-85) REVERT: j 34 ARG cc_start: 0.7918 (ttp-170) cc_final: 0.7439 (ttt-90) REVERT: j 109 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.8969 (mm) REVERT: k 44 LYS cc_start: 0.8657 (mttt) cc_final: 0.8215 (mttp) REVERT: k 45 GLU cc_start: 0.8738 (mp0) cc_final: 0.8460 (mp0) REVERT: k 51 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.8287 (mtmm) REVERT: k 61 VAL cc_start: 0.8751 (OUTLIER) cc_final: 0.8418 (m) REVERT: k 100 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8361 (m-80) REVERT: l 51 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7759 (tt0) REVERT: l 91 ASP cc_start: 0.8013 (p0) cc_final: 0.7418 (p0) REVERT: l 128 THR cc_start: 0.9142 (OUTLIER) cc_final: 0.8858 (t) REVERT: m 44 ARG cc_start: 0.8639 (tpp80) cc_final: 0.8096 (ttp-170) REVERT: m 53 MET cc_start: 0.7923 (mtm) cc_final: 0.7410 (mtp) REVERT: m 68 PHE cc_start: 0.8133 (t80) cc_final: 0.7680 (t80) REVERT: m 88 ASN cc_start: 0.8902 (m110) cc_final: 0.8564 (m-40) REVERT: m 105 MET cc_start: 0.7605 (ppp) cc_final: 0.7215 (ppp) REVERT: m 106 ASP cc_start: 0.7510 (p0) cc_final: 0.7294 (p0) REVERT: m 115 GLU cc_start: 0.8219 (tp30) cc_final: 0.7833 (tp30) REVERT: n 43 GLU cc_start: 0.8601 (tp30) cc_final: 0.7638 (tp30) REVERT: n 46 ARG cc_start: 0.8247 (ttm170) cc_final: 0.7775 (tpp80) REVERT: n 49 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7794 (mt-10) REVERT: n 62 ASN cc_start: 0.8287 (m110) cc_final: 0.7842 (m110) REVERT: n 67 PHE cc_start: 0.8834 (t80) cc_final: 0.8527 (t80) REVERT: n 74 GLU cc_start: 0.9106 (tp30) cc_final: 0.8718 (tp30) REVERT: o 24 THR cc_start: 0.9248 (m) cc_final: 0.8954 (t) REVERT: o 38 GLN cc_start: 0.7979 (tm-30) cc_final: 0.7673 (tm-30) REVERT: o 67 ASN cc_start: 0.8698 (p0) cc_final: 0.8197 (m-40) REVERT: o 80 GLU cc_start: 0.9129 (mt-10) cc_final: 0.8763 (mt-10) REVERT: o 90 VAL cc_start: 0.7640 (OUTLIER) cc_final: 0.7438 (t) REVERT: p 26 GLU cc_start: 0.8575 (tm-30) cc_final: 0.7804 (tm-30) REVERT: p 54 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8895 (pp) REVERT: p 74 GLN cc_start: 0.7420 (OUTLIER) cc_final: 0.7179 (mm110) REVERT: p 92 ARG cc_start: 0.8718 (mtm-85) cc_final: 0.7887 (mtm-85) REVERT: q 43 GLN cc_start: 0.8453 (mt0) cc_final: 0.7633 (mp10) REVERT: q 44 TYR cc_start: 0.8804 (m-10) cc_final: 0.7751 (m-80) REVERT: q 47 ARG cc_start: 0.8612 (ttt-90) cc_final: 0.8169 (ttt-90) REVERT: q 51 GLN cc_start: 0.9119 (OUTLIER) cc_final: 0.7844 (mp10) REVERT: q 54 ARG cc_start: 0.9062 (OUTLIER) cc_final: 0.7511 (mtp85) REVERT: q 60 TRP cc_start: 0.8764 (m-10) cc_final: 0.8213 (m-10) REVERT: q 108 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8829 (tt) REVERT: r 37 GLU cc_start: 0.8818 (mp0) cc_final: 0.8521 (mp0) REVERT: r 82 HIS cc_start: 0.8467 (t-90) cc_final: 0.8242 (t-90) REVERT: t 40 LYS cc_start: 0.8614 (mttt) cc_final: 0.8217 (mmmm) REVERT: t 56 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8661 (mm-30) REVERT: t 68 LYS cc_start: 0.8193 (mmmt) cc_final: 0.7969 (mmmt) REVERT: t 79 ASP cc_start: 0.8245 (m-30) cc_final: 0.7633 (m-30) REVERT: t 93 LEU cc_start: 0.6644 (mt) cc_final: 0.5442 (tt) REVERT: u 45 GLN cc_start: 0.8319 (tp-100) cc_final: 0.7994 (tp-100) REVERT: u 72 PHE cc_start: 0.8285 (t80) cc_final: 0.7080 (t80) REVERT: u 100 GLU cc_start: 0.6479 (OUTLIER) cc_final: 0.6059 (mp0) REVERT: v 11 GLU cc_start: 0.8713 (tp30) cc_final: 0.8292 (tp30) REVERT: v 24 ASN cc_start: 0.8655 (m-40) cc_final: 0.8399 (t0) REVERT: w 42 HIS cc_start: 0.5911 (OUTLIER) cc_final: 0.5110 (m-70) REVERT: w 58 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8412 (mtmm) REVERT: y 1 MET cc_start: 0.7212 (OUTLIER) cc_final: 0.6722 (tpp) REVERT: y 39 GLN cc_start: 0.8274 (mt0) cc_final: 0.7746 (mm-40) REVERT: y 42 LEU cc_start: 0.9015 (mt) cc_final: 0.8813 (mp) REVERT: y 44 LYS cc_start: 0.8726 (tptt) cc_final: 0.8371 (tptt) REVERT: y 45 GLN cc_start: 0.9216 (pt0) cc_final: 0.8852 (pt0) REVERT: y 48 ARG cc_start: 0.9025 (mmt-90) cc_final: 0.8608 (mpt180) REVERT: z 5 LYS cc_start: 0.8783 (mtpp) cc_final: 0.8238 (mmtp) REVERT: z 46 MET cc_start: 0.8447 (mmm) cc_final: 0.7294 (tmm) REVERT: z 48 ASN cc_start: 0.9081 (t0) cc_final: 0.8473 (p0) REVERT: z 52 PHE cc_start: 0.9132 (p90) cc_final: 0.8407 (p90) REVERT: z 53 MET cc_start: 0.7514 (mtm) cc_final: 0.7162 (ptp) REVERT: B 52 LYS cc_start: 0.9330 (tptp) cc_final: 0.9124 (tptt) REVERT: C 7 LYS cc_start: 0.7086 (pttt) cc_final: 0.6871 (pttt) REVERT: C 34 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7721 (tm-30) REVERT: C 45 HIS cc_start: 0.7232 (OUTLIER) cc_final: 0.6633 (m90) REVERT: D 11 LYS cc_start: 0.7888 (mtpp) cc_final: 0.7537 (mtpt) REVERT: E 46 LYS cc_start: 0.8061 (mmtm) cc_final: 0.7680 (mmtm) REVERT: F 34 LYS cc_start: 0.9474 (mtmt) cc_final: 0.9120 (mtmt) REVERT: F 35 GLN cc_start: 0.8908 (mt0) cc_final: 0.7709 (mm-40) REVERT: F 37 GLN cc_start: 0.7383 (OUTLIER) cc_final: 0.7019 (pt0) REVERT: G 8 MET cc_start: 0.9543 (mtp) cc_final: 0.9314 (mtt) REVERT: G 26 MET cc_start: 0.9128 (mmm) cc_final: 0.8638 (mmm) REVERT: G 41 ASN cc_start: 0.8096 (m-40) cc_final: 0.7558 (m110) REVERT: G 48 MET cc_start: 0.9424 (mpp) cc_final: 0.9060 (pmm) REVERT: G 51 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8974 (tm-30) REVERT: G 57 ASN cc_start: 0.8811 (m-40) cc_final: 0.8559 (m-40) REVERT: G 94 ARG cc_start: 0.8110 (ttt180) cc_final: 0.7881 (ttt180) REVERT: G 95 TRP cc_start: 0.8382 (t-100) cc_final: 0.8118 (t-100) REVERT: G 174 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7571 (mt-10) REVERT: G 187 ASP cc_start: 0.7607 (OUTLIER) cc_final: 0.7220 (m-30) REVERT: H 5 HIS cc_start: 0.8515 (t70) cc_final: 0.8071 (t70) REVERT: H 9 ILE cc_start: 0.9465 (mp) cc_final: 0.9222 (mp) REVERT: H 21 TRP cc_start: 0.8217 (p-90) cc_final: 0.7517 (p-90) REVERT: H 35 ASP cc_start: 0.8859 (m-30) cc_final: 0.8360 (m-30) REVERT: H 68 HIS cc_start: 0.8737 (m90) cc_final: 0.8506 (m90) REVERT: H 82 ASP cc_start: 0.8513 (m-30) cc_final: 0.8066 (m-30) REVERT: H 122 GLN cc_start: 0.9123 (tt0) cc_final: 0.8843 (tp-100) REVERT: H 127 VAL cc_start: 0.7941 (OUTLIER) cc_final: 0.7510 (p) REVERT: H 133 MET cc_start: 0.8494 (ttp) cc_final: 0.8277 (ppp) REVERT: H 169 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7863 (mp0) REVERT: H 183 TYR cc_start: 0.7763 (t80) cc_final: 0.7351 (t80) REVERT: H 189 HIS cc_start: 0.7972 (m90) cc_final: 0.7685 (m90) REVERT: I 53 GLN cc_start: 0.9060 (mm110) cc_final: 0.8359 (mm-40) REVERT: I 67 LEU cc_start: 0.8975 (mm) cc_final: 0.8734 (mm) REVERT: I 72 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8522 (ttp-110) REVERT: J 30 PHE cc_start: 0.7735 (m-10) cc_final: 0.7463 (m-10) REVERT: J 54 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8309 (mt-10) REVERT: J 61 LYS cc_start: 0.8703 (tttt) cc_final: 0.8341 (tttt) REVERT: J 70 MET cc_start: 0.7837 (mmt) cc_final: 0.7524 (mmt) REVERT: J 81 GLN cc_start: 0.8511 (mm-40) cc_final: 0.8103 (mm-40) REVERT: J 85 LYS cc_start: 0.8389 (mmtm) cc_final: 0.7969 (mmtm) REVERT: J 146 MET cc_start: 0.6072 (ttp) cc_final: 0.5687 (ttm) REVERT: K 2 ARG cc_start: 0.7174 (OUTLIER) cc_final: 0.6864 (mtt90) REVERT: K 21 MET cc_start: 0.8803 (mtp) cc_final: 0.8263 (mpp) REVERT: K 25 TYR cc_start: 0.8800 (m-10) cc_final: 0.8512 (m-80) REVERT: K 42 TRP cc_start: 0.8413 (OUTLIER) cc_final: 0.7675 (m-10) REVERT: K 92 THR cc_start: 0.6426 (OUTLIER) cc_final: 0.6204 (p) REVERT: L 32 ASP cc_start: 0.7912 (m-30) cc_final: 0.6958 (t0) REVERT: L 141 HIS cc_start: 0.9136 (m170) cc_final: 0.8142 (m-70) REVERT: M 3 GLN cc_start: 0.8446 (mp10) cc_final: 0.7864 (mp10) REVERT: M 4 ASP cc_start: 0.8503 (t0) cc_final: 0.8104 (t0) REVERT: M 26 MET cc_start: 0.8898 (ptp) cc_final: 0.7993 (pmm) REVERT: M 42 GLU cc_start: 0.8010 (tp30) cc_final: 0.7703 (tp30) REVERT: M 79 ARG cc_start: 0.8771 (mtm-85) cc_final: 0.8098 (mtp-110) REVERT: M 88 LYS cc_start: 0.8882 (ttmt) cc_final: 0.8311 (ttmm) REVERT: M 116 ARG cc_start: 0.8701 (ttm110) cc_final: 0.8041 (tpp80) REVERT: N 18 VAL cc_start: 0.8832 (p) cc_final: 0.8489 (m) REVERT: N 45 MET cc_start: 0.8156 (ppp) cc_final: 0.7727 (ppp) REVERT: N 88 GLU cc_start: 0.4794 (OUTLIER) cc_final: 0.3716 (pm20) REVERT: N 112 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.8234 (tpt-90) REVERT: O 90 LEU cc_start: 0.4075 (OUTLIER) cc_final: 0.3493 (tt) REVERT: P 12 ARG cc_start: 0.7324 (ptp90) cc_final: 0.6925 (ptp90) REVERT: P 75 GLU cc_start: 0.8348 (tt0) cc_final: 0.7551 (tp30) REVERT: P 76 TYR cc_start: 0.8726 (m-80) cc_final: 0.8477 (m-10) REVERT: P 127 ARG cc_start: 0.8357 (mmm-85) cc_final: 0.8133 (mtm180) REVERT: Q 37 TYR cc_start: 0.7729 (p90) cc_final: 0.7214 (p90) REVERT: Q 43 LYS cc_start: 0.7982 (mmtt) cc_final: 0.7729 (mmtt) REVERT: Q 50 LYS cc_start: 0.7789 (mttt) cc_final: 0.7584 (mttt) REVERT: Q 74 GLN cc_start: 0.9206 (OUTLIER) cc_final: 0.8897 (pt0) REVERT: Q 95 HIS cc_start: 0.8502 (m170) cc_final: 0.8255 (m170) REVERT: R 16 ILE cc_start: 0.8859 (mp) cc_final: 0.8654 (mt) REVERT: R 18 LEU cc_start: 0.8620 (mt) cc_final: 0.8329 (mt) REVERT: S 37 ASP cc_start: 0.8531 (p0) cc_final: 0.8253 (p0) REVERT: S 88 MET cc_start: 0.8794 (mmp) cc_final: 0.8291 (mmt) REVERT: T 53 ARG cc_start: 0.8117 (ttt-90) cc_final: 0.7724 (ttt90) REVERT: T 57 ARG cc_start: 0.8918 (ttt180) cc_final: 0.8509 (ttm170) REVERT: T 63 ARG cc_start: 0.8339 (tpt-90) cc_final: 0.8096 (tpp80) REVERT: T 68 TYR cc_start: 0.9349 (t80) cc_final: 0.9129 (t80) REVERT: T 76 ARG cc_start: 0.8870 (mtp-110) cc_final: 0.8638 (mtp85) REVERT: T 77 TYR cc_start: 0.8786 (t80) cc_final: 0.8051 (t80) REVERT: U 2 VAL cc_start: 0.9251 (OUTLIER) cc_final: 0.8984 (m) REVERT: U 8 ARG cc_start: 0.7939 (tpt90) cc_final: 0.7619 (tpt170) REVERT: U 9 HIS cc_start: 0.7632 (m170) cc_final: 0.6807 (m170) REVERT: U 16 PHE cc_start: 0.8134 (t80) cc_final: 0.7874 (t80) REVERT: U 26 ASN cc_start: 0.8701 (t0) cc_final: 0.8089 (t0) REVERT: U 35 ARG cc_start: 0.8574 (ptm-80) cc_final: 0.7731 (ptm-80) REVERT: V 74 LEU cc_start: 0.8784 (tt) cc_final: 0.8506 (tt) REVERT: V 76 ARG cc_start: 0.8275 (ptt90) cc_final: 0.6956 (ppt170) REVERT: W 30 ASN cc_start: 0.8786 (m110) cc_final: 0.8227 (t0) REVERT: W 66 LEU cc_start: 0.8865 (mt) cc_final: 0.8593 (mp) REVERT: X 46 LEU cc_start: 0.8684 (mm) cc_final: 0.8469 (mm) REVERT: Y 4 LYS cc_start: 0.7608 (mmtm) cc_final: 0.6973 (mmtm) REVERT: Y 19 HIS cc_start: 0.8604 (t70) cc_final: 0.8400 (t70) REVERT: Y 27 MET cc_start: 0.8844 (tmm) cc_final: 0.8499 (tmm) REVERT: Y 54 GLN cc_start: 0.7802 (tm-30) cc_final: 0.7567 (tm-30) REVERT: Y 63 LYS cc_start: 0.8556 (mmtp) cc_final: 0.8205 (mttt) REVERT: a 8 MET cc_start: 0.7381 (OUTLIER) cc_final: 0.6953 (tpt) REVERT: a 33 LEU cc_start: 0.7214 (OUTLIER) cc_final: 0.6769 (tp) outliers start: 403 outliers final: 312 residues processed: 1906 average time/residue: 1.3302 time to fit residues: 4336.8055 Evaluate side-chains 2011 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1662 time to evaluate : 6.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE 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 119 VAL Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 13 ARG Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 148 GLN Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 51 GLU Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 76 ILE Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 43 ASN Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 17 ARG Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 72 ASP Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 28 VAL 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 54 LEU Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 74 GLN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 41 GLU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 22 THR Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 139 GLU Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 220 VAL Chi-restraints excluded: chain H residue 18 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 72 ARG Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 139 ASN Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 42 TRP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 112 ASP Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 74 GLN Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 49 HIS Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 47 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 986 optimal weight: 10.0000 chunk 115 optimal weight: 20.0000 chunk 582 optimal weight: 10.0000 chunk 746 optimal weight: 20.0000 chunk 578 optimal weight: 0.0870 chunk 860 optimal weight: 10.0000 chunk 571 optimal weight: 50.0000 chunk 1018 optimal weight: 10.0000 chunk 637 optimal weight: 10.0000 chunk 621 optimal weight: 20.0000 chunk 470 optimal weight: 30.0000 overall best weight: 8.0174 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN g 28 ASN ** g 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 18 ASN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 116 GLN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 31 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN I 139 ASN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8223 moved from start: 0.5302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.103 163208 Z= 0.379 Angle : 0.768 14.297 244189 Z= 0.390 Chirality : 0.042 0.348 31235 Planarity : 0.006 0.078 13083 Dihedral : 23.731 178.962 81769 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 28.09 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.62 % Favored : 88.26 % Rotamer: Outliers : 8.64 % Allowed : 28.16 % Favored : 63.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.10), residues: 5919 helix: -0.70 (0.12), residues: 1849 sheet: -2.06 (0.16), residues: 967 loop : -2.37 (0.11), residues: 3103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP P 43 HIS 0.023 0.002 HIS T 49 PHE 0.054 0.002 PHE H 129 TYR 0.025 0.002 TYR L 84 ARG 0.012 0.001 ARG P 97 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2136 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1712 time to evaluate : 6.423 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 ARG cc_start: 0.7874 (mmt90) cc_final: 0.7630 (mpt-90) REVERT: b 113 ASP cc_start: 0.4443 (m-30) cc_final: 0.2778 (t0) REVERT: b 139 THR cc_start: 0.8775 (OUTLIER) cc_final: 0.8518 (p) REVERT: b 212 TRP cc_start: 0.8470 (p90) cc_final: 0.8026 (p90) REVERT: b 235 GLU cc_start: 0.8492 (mm-30) cc_final: 0.8106 (mm-30) REVERT: b 250 GLN cc_start: 0.8932 (tp-100) cc_final: 0.8406 (tp-100) REVERT: c 42 ASN cc_start: 0.8952 (t0) cc_final: 0.8513 (t0) REVERT: c 55 LYS cc_start: 0.8598 (tttt) cc_final: 0.8312 (tttt) REVERT: c 80 TRP cc_start: 0.8286 (m-90) cc_final: 0.7722 (m-90) REVERT: c 82 PHE cc_start: 0.8547 (m-80) cc_final: 0.8210 (m-80) REVERT: c 131 ASP cc_start: 0.7769 (t0) cc_final: 0.7501 (t0) REVERT: c 165 MET cc_start: 0.8969 (tmm) cc_final: 0.8489 (tmm) REVERT: d 99 LYS cc_start: 0.8914 (mttt) cc_final: 0.8558 (ttpt) REVERT: d 115 GLN cc_start: 0.9053 (mm110) cc_final: 0.8779 (mm-40) REVERT: d 139 LYS cc_start: 0.9450 (tttt) cc_final: 0.9231 (ttpp) REVERT: e 18 GLU cc_start: 0.9349 (tp30) cc_final: 0.8881 (tp30) REVERT: e 19 PHE cc_start: 0.8517 (m-80) cc_final: 0.7818 (m-10) REVERT: e 25 MET cc_start: 0.9057 (mmp) cc_final: 0.8820 (mmt) REVERT: e 31 GLU cc_start: 0.8352 (mt-10) cc_final: 0.7658 (mp0) REVERT: e 33 ILE cc_start: 0.9330 (mt) cc_final: 0.9095 (mp) REVERT: e 96 TRP cc_start: 0.8009 (m100) cc_final: 0.6872 (m100) REVERT: e 97 GLU cc_start: 0.8966 (tp30) cc_final: 0.8525 (tm-30) REVERT: e 100 GLU cc_start: 0.8916 (tt0) cc_final: 0.8617 (mt-10) REVERT: e 119 LYS cc_start: 0.9277 (mttp) cc_final: 0.8951 (mmmt) REVERT: e 121 PHE cc_start: 0.8705 (m-80) cc_final: 0.7628 (m-80) REVERT: e 127 TYR cc_start: 0.8883 (t80) cc_final: 0.8487 (t80) REVERT: e 129 MET cc_start: 0.8061 (tmm) cc_final: 0.7490 (tmm) REVERT: e 133 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8458 (mm-30) REVERT: e 137 PHE cc_start: 0.9367 (m-10) cc_final: 0.9097 (m-10) REVERT: e 139 GLU cc_start: 0.9196 (mp0) cc_final: 0.8790 (pm20) REVERT: e 162 ASP cc_start: 0.8792 (p0) cc_final: 0.8184 (t0) REVERT: f 61 TRP cc_start: 0.8553 (m100) cc_final: 0.8252 (m100) REVERT: f 72 ASN cc_start: 0.9320 (OUTLIER) cc_final: 0.9040 (m-40) REVERT: f 142 GLN cc_start: 0.9347 (tp40) cc_final: 0.8946 (tp40) REVERT: g 77 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8703 (p) REVERT: g 114 GLU cc_start: 0.8335 (mp0) cc_final: 0.7564 (tt0) REVERT: g 135 HIS cc_start: 0.8702 (t-90) cc_final: 0.8334 (t70) REVERT: h 86 MET cc_start: 0.2562 (OUTLIER) cc_final: 0.2301 (tpt) REVERT: i 16 MET cc_start: 0.5850 (tmm) cc_final: 0.3523 (mmt) REVERT: j 13 ARG cc_start: 0.9173 (mtt180) cc_final: 0.8776 (mtm-85) REVERT: j 18 VAL cc_start: 0.9017 (OUTLIER) cc_final: 0.8790 (m) REVERT: j 34 ARG cc_start: 0.7915 (ttp-170) cc_final: 0.7472 (ttt-90) REVERT: j 109 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.8984 (mm) REVERT: k 44 LYS cc_start: 0.8623 (mttt) cc_final: 0.8194 (mttp) REVERT: k 45 GLU cc_start: 0.8730 (mp0) cc_final: 0.8487 (mp0) REVERT: k 51 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8305 (mtmm) REVERT: k 61 VAL cc_start: 0.8740 (OUTLIER) cc_final: 0.8387 (m) REVERT: k 100 PHE cc_start: 0.8828 (OUTLIER) cc_final: 0.8434 (m-80) REVERT: k 108 ARG cc_start: 0.8201 (ttm-80) cc_final: 0.7690 (ttt180) REVERT: l 51 GLU cc_start: 0.8034 (mt-10) cc_final: 0.7774 (tt0) REVERT: l 64 PHE cc_start: 0.8459 (p90) cc_final: 0.8156 (p90) REVERT: l 91 ASP cc_start: 0.8243 (p0) cc_final: 0.7795 (p0) REVERT: l 128 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8713 (t) REVERT: m 53 MET cc_start: 0.7811 (mtm) cc_final: 0.7309 (mtp) REVERT: m 68 PHE cc_start: 0.8144 (t80) cc_final: 0.7693 (t80) REVERT: m 82 MET cc_start: 0.8807 (tpp) cc_final: 0.8459 (tpp) REVERT: m 88 ASN cc_start: 0.8887 (m110) cc_final: 0.8576 (m-40) REVERT: m 105 MET cc_start: 0.7669 (ppp) cc_final: 0.7243 (ppp) REVERT: m 115 GLU cc_start: 0.8232 (tp30) cc_final: 0.7861 (tp30) REVERT: n 43 GLU cc_start: 0.8642 (tp30) cc_final: 0.7662 (tp30) REVERT: n 46 ARG cc_start: 0.8228 (ttm170) cc_final: 0.7867 (tpp80) REVERT: n 49 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7755 (mt-10) REVERT: n 62 ASN cc_start: 0.8271 (m110) cc_final: 0.7875 (m110) REVERT: n 67 PHE cc_start: 0.8919 (t80) cc_final: 0.8625 (t80) REVERT: n 74 GLU cc_start: 0.9129 (tp30) cc_final: 0.8741 (tp30) REVERT: o 38 GLN cc_start: 0.8014 (tm-30) cc_final: 0.7727 (tm-30) REVERT: o 67 ASN cc_start: 0.8677 (p0) cc_final: 0.8191 (m-40) REVERT: o 80 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8785 (mt-10) REVERT: p 26 GLU cc_start: 0.8500 (tm-30) cc_final: 0.7829 (tm-30) REVERT: p 43 GLU cc_start: 0.9110 (pp20) cc_final: 0.8708 (pp20) REVERT: p 54 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8993 (pp) REVERT: p 105 LYS cc_start: 0.8130 (mmtt) cc_final: 0.7551 (mmtp) REVERT: q 44 TYR cc_start: 0.8791 (m-10) cc_final: 0.7758 (m-80) REVERT: q 47 ARG cc_start: 0.8599 (ttt-90) cc_final: 0.8180 (ttt-90) REVERT: q 51 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.7957 (mp10) REVERT: q 54 ARG cc_start: 0.9101 (OUTLIER) cc_final: 0.7609 (mtp85) REVERT: q 60 TRP cc_start: 0.8771 (m-10) cc_final: 0.8184 (m-10) REVERT: q 108 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8843 (tt) REVERT: r 82 HIS cc_start: 0.8452 (t-90) cc_final: 0.8072 (t-90) REVERT: t 40 LYS cc_start: 0.8578 (mttt) cc_final: 0.8019 (mmmm) REVERT: t 42 GLU cc_start: 0.8418 (mt-10) cc_final: 0.7856 (mp0) REVERT: t 56 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8680 (mm-30) REVERT: u 39 ASN cc_start: 0.8936 (OUTLIER) cc_final: 0.8564 (m-40) REVERT: u 45 GLN cc_start: 0.8368 (tp-100) cc_final: 0.8046 (tp-100) REVERT: u 100 GLU cc_start: 0.6654 (OUTLIER) cc_final: 0.6291 (mp0) REVERT: v 11 GLU cc_start: 0.8755 (tp30) cc_final: 0.8396 (tp30) REVERT: w 42 HIS cc_start: 0.6221 (OUTLIER) cc_final: 0.5440 (m-70) REVERT: w 58 LYS cc_start: 0.8856 (mtmm) cc_final: 0.8444 (mtmm) REVERT: y 1 MET cc_start: 0.6998 (OUTLIER) cc_final: 0.6767 (tpp) REVERT: y 39 GLN cc_start: 0.8286 (mt0) cc_final: 0.7683 (mm-40) REVERT: y 44 LYS cc_start: 0.8744 (tptt) cc_final: 0.8358 (tptt) REVERT: y 45 GLN cc_start: 0.9219 (pt0) cc_final: 0.8568 (pp30) REVERT: y 48 ARG cc_start: 0.9060 (mmt-90) cc_final: 0.8636 (mmt-90) REVERT: z 5 LYS cc_start: 0.8835 (mtpp) cc_final: 0.8463 (mtpp) REVERT: z 46 MET cc_start: 0.8428 (mmm) cc_final: 0.7626 (tmm) REVERT: z 48 ASN cc_start: 0.9089 (t0) cc_final: 0.8513 (p0) REVERT: z 52 PHE cc_start: 0.9108 (p90) cc_final: 0.8290 (p90) REVERT: C 34 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7685 (tm-30) REVERT: C 45 HIS cc_start: 0.7258 (OUTLIER) cc_final: 0.6679 (m90) REVERT: D 11 LYS cc_start: 0.7920 (mtpp) cc_final: 0.7610 (mtpt) REVERT: D 24 THR cc_start: 0.9119 (t) cc_final: 0.8778 (p) REVERT: E 46 LYS cc_start: 0.8070 (mmtm) cc_final: 0.7657 (mmtm) REVERT: F 37 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.7113 (pt0) REVERT: G 8 MET cc_start: 0.9538 (mtp) cc_final: 0.9288 (mtt) REVERT: G 26 MET cc_start: 0.9161 (mmm) cc_final: 0.8575 (mmm) REVERT: G 41 ASN cc_start: 0.7927 (m-40) cc_final: 0.7306 (m110) REVERT: G 51 GLU cc_start: 0.9360 (tm-30) cc_final: 0.8990 (tm-30) REVERT: G 57 ASN cc_start: 0.8906 (m-40) cc_final: 0.8581 (m-40) REVERT: G 136 ARG cc_start: 0.9228 (mtp180) cc_final: 0.8957 (mmm160) REVERT: G 174 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7600 (mt-10) REVERT: G 187 ASP cc_start: 0.7602 (OUTLIER) cc_final: 0.7069 (m-30) REVERT: G 212 TYR cc_start: 0.8288 (m-80) cc_final: 0.7937 (m-80) REVERT: H 5 HIS cc_start: 0.8493 (t70) cc_final: 0.8100 (t70) REVERT: H 35 ASP cc_start: 0.8898 (m-30) cc_final: 0.8627 (m-30) REVERT: H 68 HIS cc_start: 0.8808 (m90) cc_final: 0.8576 (m90) REVERT: H 82 ASP cc_start: 0.8576 (m-30) cc_final: 0.8079 (m-30) REVERT: H 122 GLN cc_start: 0.9151 (tt0) cc_final: 0.8898 (tp-100) REVERT: H 127 VAL cc_start: 0.7989 (OUTLIER) cc_final: 0.7562 (p) REVERT: H 133 MET cc_start: 0.8502 (ttp) cc_final: 0.8296 (ppp) REVERT: H 169 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7892 (mp0) REVERT: H 183 TYR cc_start: 0.7889 (t80) cc_final: 0.7465 (t80) REVERT: H 189 HIS cc_start: 0.8046 (m90) cc_final: 0.7799 (m90) REVERT: I 46 ARG cc_start: 0.8136 (tpt90) cc_final: 0.7909 (tpt90) REVERT: I 53 GLN cc_start: 0.8943 (mm110) cc_final: 0.8492 (mm-40) REVERT: I 67 LEU cc_start: 0.8942 (mm) cc_final: 0.8640 (mm) REVERT: I 147 LYS cc_start: 0.6478 (OUTLIER) cc_final: 0.5754 (tttt) REVERT: J 30 PHE cc_start: 0.7736 (m-10) cc_final: 0.7467 (m-10) REVERT: J 61 LYS cc_start: 0.8729 (tttt) cc_final: 0.8521 (tttt) REVERT: J 70 MET cc_start: 0.7687 (mmt) cc_final: 0.7325 (mmt) REVERT: J 81 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8163 (mm-40) REVERT: J 85 LYS cc_start: 0.8405 (mmtm) cc_final: 0.8004 (mmtm) REVERT: J 111 ARG cc_start: 0.7674 (ttm170) cc_final: 0.7273 (mmm-85) REVERT: J 146 MET cc_start: 0.6053 (ttp) cc_final: 0.5648 (ttm) REVERT: K 2 ARG cc_start: 0.7121 (OUTLIER) cc_final: 0.6692 (mtt90) REVERT: K 21 MET cc_start: 0.8763 (mtp) cc_final: 0.8121 (mpp) REVERT: K 25 TYR cc_start: 0.8774 (m-10) cc_final: 0.8530 (m-80) REVERT: K 42 TRP cc_start: 0.8411 (OUTLIER) cc_final: 0.7661 (m-10) REVERT: K 68 GLN cc_start: 0.7580 (OUTLIER) cc_final: 0.7216 (mt0) REVERT: L 32 ASP cc_start: 0.7998 (m-30) cc_final: 0.7034 (t0) REVERT: L 43 TYR cc_start: 0.8957 (m-80) cc_final: 0.8717 (m-80) REVERT: L 141 HIS cc_start: 0.9136 (m170) cc_final: 0.8131 (m-70) REVERT: M 3 GLN cc_start: 0.8481 (mp10) cc_final: 0.7958 (mp10) REVERT: M 4 ASP cc_start: 0.8481 (t0) cc_final: 0.8070 (t0) REVERT: M 26 MET cc_start: 0.8880 (OUTLIER) cc_final: 0.8001 (pmm) REVERT: M 42 GLU cc_start: 0.8080 (tp30) cc_final: 0.7808 (tp30) REVERT: M 79 ARG cc_start: 0.8774 (mtm-85) cc_final: 0.8087 (mtp-110) REVERT: M 88 LYS cc_start: 0.8857 (ttmt) cc_final: 0.8406 (tptt) REVERT: M 93 LYS cc_start: 0.8046 (tptt) cc_final: 0.7795 (tptt) REVERT: M 116 ARG cc_start: 0.8644 (ttm110) cc_final: 0.8274 (ttm-80) REVERT: N 18 VAL cc_start: 0.8807 (p) cc_final: 0.8437 (m) REVERT: N 45 MET cc_start: 0.8235 (ppp) cc_final: 0.7862 (ppp) REVERT: N 88 GLU cc_start: 0.4853 (OUTLIER) cc_final: 0.3726 (pm20) REVERT: O 62 ARG cc_start: 0.8037 (OUTLIER) cc_final: 0.7832 (mtm180) REVERT: O 90 LEU cc_start: 0.4210 (OUTLIER) cc_final: 0.3613 (tt) REVERT: P 12 ARG cc_start: 0.7466 (ptp90) cc_final: 0.6933 (ptp90) REVERT: P 63 GLN cc_start: 0.9297 (tt0) cc_final: 0.8942 (mt0) REVERT: P 68 ARG cc_start: 0.8618 (mmp80) cc_final: 0.8279 (mmp80) REVERT: P 75 GLU cc_start: 0.8311 (tt0) cc_final: 0.7551 (tp30) REVERT: P 97 ARG cc_start: 0.8636 (ttm110) cc_final: 0.8151 (ttp80) REVERT: P 127 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.8365 (mtm180) REVERT: Q 37 TYR cc_start: 0.7751 (p90) cc_final: 0.7189 (p90) REVERT: Q 43 LYS cc_start: 0.7995 (mmtt) cc_final: 0.7741 (mmtt) REVERT: Q 50 LYS cc_start: 0.7807 (mttt) cc_final: 0.7521 (mttt) REVERT: Q 74 GLN cc_start: 0.9231 (OUTLIER) cc_final: 0.8872 (pp30) REVERT: Q 75 GLU cc_start: 0.9053 (tm-30) cc_final: 0.8826 (tm-30) REVERT: R 18 LEU cc_start: 0.8640 (mt) cc_final: 0.8362 (mt) REVERT: R 26 LYS cc_start: 0.9278 (tptt) cc_final: 0.9029 (tptt) REVERT: R 69 ARG cc_start: 0.9140 (mmm-85) cc_final: 0.8875 (mmm-85) REVERT: S 88 MET cc_start: 0.8718 (mmp) cc_final: 0.8298 (mmt) REVERT: T 57 ARG cc_start: 0.8880 (ttt180) cc_final: 0.8463 (ttm170) REVERT: T 63 ARG cc_start: 0.8334 (tpt-90) cc_final: 0.8082 (tpp80) REVERT: T 68 TYR cc_start: 0.9378 (t80) cc_final: 0.9112 (t80) REVERT: T 77 TYR cc_start: 0.8799 (t80) cc_final: 0.8034 (t80) REVERT: U 2 VAL cc_start: 0.9194 (OUTLIER) cc_final: 0.8906 (m) REVERT: U 8 ARG cc_start: 0.7932 (tpt90) cc_final: 0.7635 (tpt170) REVERT: U 9 HIS cc_start: 0.7624 (m170) cc_final: 0.6609 (m170) REVERT: U 13 LYS cc_start: 0.8002 (mmtm) cc_final: 0.7735 (mmtm) REVERT: U 16 PHE cc_start: 0.8173 (t80) cc_final: 0.7862 (t80) REVERT: U 26 ASN cc_start: 0.8700 (t0) cc_final: 0.8136 (t0) REVERT: U 35 ARG cc_start: 0.8485 (ptm-80) cc_final: 0.7695 (ptm-80) REVERT: V 74 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8412 (tt) REVERT: V 76 ARG cc_start: 0.8467 (ptt90) cc_final: 0.7155 (ppt170) REVERT: W 30 ASN cc_start: 0.8752 (m110) cc_final: 0.8210 (t0) REVERT: W 47 ARG cc_start: 0.7239 (mtt180) cc_final: 0.6934 (mtt-85) REVERT: W 60 ARG cc_start: 0.9215 (ttm-80) cc_final: 0.8400 (mtm-85) REVERT: W 66 LEU cc_start: 0.8862 (mt) cc_final: 0.8595 (mp) REVERT: Y 4 LYS cc_start: 0.7696 (mmtm) cc_final: 0.6994 (mmtm) REVERT: Y 12 GLN cc_start: 0.8933 (pp30) cc_final: 0.8671 (pp30) REVERT: Y 19 HIS cc_start: 0.8890 (t70) cc_final: 0.8672 (t70) REVERT: Y 50 PHE cc_start: 0.9319 (t80) cc_final: 0.9096 (t80) REVERT: Y 54 GLN cc_start: 0.7720 (tm-30) cc_final: 0.7461 (tm-30) REVERT: Y 63 LYS cc_start: 0.8531 (mmtp) cc_final: 0.8094 (mttt) REVERT: Y 74 HIS cc_start: 0.8556 (m-70) cc_final: 0.8285 (m-70) REVERT: Z 46 ARG cc_start: 0.7999 (ptm160) cc_final: 0.7670 (ptm160) REVERT: Z 52 VAL cc_start: 0.7978 (p) cc_final: 0.7625 (m) REVERT: Z 54 ARG cc_start: 0.8712 (ppt170) cc_final: 0.8376 (ppt170) REVERT: a 8 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6943 (tpt) REVERT: a 33 LEU cc_start: 0.7506 (OUTLIER) cc_final: 0.7017 (tp) outliers start: 424 outliers final: 320 residues processed: 1907 average time/residue: 1.3336 time to fit residues: 4352.9593 Evaluate side-chains 1998 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1642 time to evaluate : 6.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 131 MET Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 148 GLN Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 185 ASN Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 76 ILE Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 161 VAL Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 43 ILE Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 28 VAL 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 54 LEU Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 54 VAL Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 67 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 50 ASN Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 139 GLU Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 220 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 139 ASN Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 42 TRP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 62 ARG Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 35 ARG Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 74 GLN Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 99 GLN Chi-restraints excluded: chain S residue 5 MET Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 11 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 183 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 630 optimal weight: 10.0000 chunk 406 optimal weight: 6.9990 chunk 608 optimal weight: 10.0000 chunk 306 optimal weight: 5.9990 chunk 200 optimal weight: 0.8980 chunk 197 optimal weight: 6.9990 chunk 647 optimal weight: 10.0000 chunk 694 optimal weight: 30.0000 chunk 503 optimal weight: 9.9990 chunk 94 optimal weight: 7.9990 chunk 800 optimal weight: 10.0000 overall best weight: 5.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 195 GLN g 128 HIS ** g 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 116 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 GLN B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 35 GLN G 41 ASN ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 31 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.5374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 163208 Z= 0.287 Angle : 0.691 14.318 244189 Z= 0.353 Chirality : 0.039 0.388 31235 Planarity : 0.005 0.077 13083 Dihedral : 23.709 179.923 81769 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 24.29 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.78 % Favored : 89.12 % Rotamer: Outliers : 7.82 % Allowed : 29.63 % Favored : 62.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.10), residues: 5919 helix: -0.62 (0.12), residues: 1863 sheet: -1.97 (0.16), residues: 965 loop : -2.27 (0.11), residues: 3091 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP P 43 HIS 0.016 0.002 HIS Y 74 PHE 0.047 0.002 PHE H 129 TYR 0.026 0.002 TYR J 49 ARG 0.012 0.001 ARG k 105 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2101 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 1717 time to evaluate : 6.343 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: b 42 ARG cc_start: 0.7811 (mmt90) cc_final: 0.7572 (mpt-90) REVERT: b 113 ASP cc_start: 0.4427 (m-30) cc_final: 0.2742 (t0) REVERT: b 139 THR cc_start: 0.8769 (OUTLIER) cc_final: 0.8491 (p) REVERT: b 212 TRP cc_start: 0.8263 (p90) cc_final: 0.7794 (p90) REVERT: b 235 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8113 (mm-30) REVERT: b 261 ARG cc_start: 0.8188 (ptt180) cc_final: 0.7381 (ptt180) REVERT: c 42 ASN cc_start: 0.8941 (t0) cc_final: 0.8505 (t0) REVERT: c 55 LYS cc_start: 0.8543 (tttt) cc_final: 0.8230 (tttt) REVERT: c 80 TRP cc_start: 0.8279 (m-90) cc_final: 0.7727 (m-90) REVERT: c 82 PHE cc_start: 0.8476 (m-80) cc_final: 0.8046 (m-80) REVERT: c 131 ASP cc_start: 0.7804 (t0) cc_final: 0.7529 (t0) REVERT: c 165 MET cc_start: 0.8964 (tmm) cc_final: 0.8529 (tmm) REVERT: d 99 LYS cc_start: 0.8749 (tttt) cc_final: 0.8368 (ttpt) REVERT: e 18 GLU cc_start: 0.9300 (tp30) cc_final: 0.8796 (tp30) REVERT: e 19 PHE cc_start: 0.8470 (m-80) cc_final: 0.7708 (m-10) REVERT: e 25 MET cc_start: 0.9036 (mmp) cc_final: 0.8797 (mmt) REVERT: e 31 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7669 (mp0) REVERT: e 33 ILE cc_start: 0.9264 (mt) cc_final: 0.9023 (mp) REVERT: e 96 TRP cc_start: 0.7925 (m100) cc_final: 0.6740 (m100) REVERT: e 97 GLU cc_start: 0.8972 (tp30) cc_final: 0.8543 (tm-30) REVERT: e 100 GLU cc_start: 0.8895 (tt0) cc_final: 0.8418 (mt-10) REVERT: e 119 LYS cc_start: 0.9156 (mttp) cc_final: 0.8731 (mmmt) REVERT: e 121 PHE cc_start: 0.8741 (m-80) cc_final: 0.7999 (m-80) REVERT: e 127 TYR cc_start: 0.8890 (t80) cc_final: 0.8473 (t80) REVERT: e 133 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8419 (mm-30) REVERT: e 137 PHE cc_start: 0.9376 (m-10) cc_final: 0.9142 (m-10) REVERT: e 139 GLU cc_start: 0.9155 (mp0) cc_final: 0.8746 (pm20) REVERT: f 31 GLU cc_start: 0.8305 (tt0) cc_final: 0.8090 (tp30) REVERT: f 34 ARG cc_start: 0.8571 (tpp80) cc_final: 0.8345 (tpp80) REVERT: f 61 TRP cc_start: 0.8558 (m100) cc_final: 0.8254 (m100) REVERT: f 72 ASN cc_start: 0.9297 (OUTLIER) cc_final: 0.9051 (m-40) REVERT: f 103 ASN cc_start: 0.8865 (t0) cc_final: 0.8068 (p0) REVERT: f 142 GLN cc_start: 0.9335 (tp40) cc_final: 0.8981 (tp40) REVERT: g 77 THR cc_start: 0.8981 (OUTLIER) cc_final: 0.8671 (p) REVERT: g 114 GLU cc_start: 0.8388 (mp0) cc_final: 0.7704 (tt0) REVERT: g 135 HIS cc_start: 0.8747 (t-90) cc_final: 0.8374 (t70) REVERT: i 16 MET cc_start: 0.5996 (tmm) cc_final: 0.3635 (mmt) REVERT: j 13 ARG cc_start: 0.9113 (mtt180) cc_final: 0.8727 (mtm-85) REVERT: j 18 VAL cc_start: 0.9014 (OUTLIER) cc_final: 0.8791 (m) REVERT: j 31 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8960 (mm-30) REVERT: j 34 ARG cc_start: 0.7938 (ttp-170) cc_final: 0.7474 (ttt-90) REVERT: k 44 LYS cc_start: 0.8650 (mttt) cc_final: 0.8331 (mttp) REVERT: k 51 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8234 (mtmm) REVERT: k 61 VAL cc_start: 0.8685 (OUTLIER) cc_final: 0.8352 (m) REVERT: k 100 PHE cc_start: 0.8787 (OUTLIER) cc_final: 0.8354 (m-80) REVERT: k 108 ARG cc_start: 0.8209 (ttm-80) cc_final: 0.7659 (ttt180) REVERT: l 10 GLU cc_start: 0.7855 (tt0) cc_final: 0.7549 (pt0) REVERT: l 51 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7585 (tt0) REVERT: l 54 GLN cc_start: 0.7330 (tt0) cc_final: 0.5456 (tt0) REVERT: l 91 ASP cc_start: 0.8118 (p0) cc_final: 0.7574 (p0) REVERT: l 128 THR cc_start: 0.9140 (OUTLIER) cc_final: 0.8885 (t) REVERT: m 1 MET cc_start: 0.8002 (tmm) cc_final: 0.7622 (tmm) REVERT: m 53 MET cc_start: 0.7773 (mtm) cc_final: 0.7294 (mtp) REVERT: m 68 PHE cc_start: 0.8114 (t80) cc_final: 0.7636 (t80) REVERT: m 75 GLU cc_start: 0.8583 (tp30) cc_final: 0.8284 (tp30) REVERT: m 88 ASN cc_start: 0.8880 (m110) cc_final: 0.8527 (m-40) REVERT: m 105 MET cc_start: 0.7643 (ppp) cc_final: 0.7234 (ppp) REVERT: n 43 GLU cc_start: 0.8557 (tp30) cc_final: 0.7732 (tp30) REVERT: n 46 ARG cc_start: 0.8137 (ttm170) cc_final: 0.7851 (tpp80) REVERT: n 49 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7782 (mt-10) REVERT: n 62 ASN cc_start: 0.8334 (m110) cc_final: 0.7920 (m110) REVERT: n 67 PHE cc_start: 0.8864 (t80) cc_final: 0.8636 (t80) REVERT: n 74 GLU cc_start: 0.9058 (tp30) cc_final: 0.8679 (tp30) REVERT: o 24 THR cc_start: 0.9198 (m) cc_final: 0.8853 (t) REVERT: o 38 GLN cc_start: 0.8212 (tm-30) cc_final: 0.8002 (tm-30) REVERT: o 61 GLN cc_start: 0.9165 (mm-40) cc_final: 0.8901 (mp10) REVERT: o 67 ASN cc_start: 0.8601 (p0) cc_final: 0.8234 (m-40) REVERT: o 80 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8796 (mt-10) REVERT: p 26 GLU cc_start: 0.8497 (tm-30) cc_final: 0.7811 (tm-30) REVERT: p 43 GLU cc_start: 0.9085 (pp20) cc_final: 0.8700 (pp20) REVERT: p 54 LEU cc_start: 0.9174 (pp) cc_final: 0.8916 (pp) REVERT: p 74 GLN cc_start: 0.7341 (mm-40) cc_final: 0.6626 (mm-40) REVERT: p 92 ARG cc_start: 0.8573 (mtm-85) cc_final: 0.7734 (mtm-85) REVERT: p 105 LYS cc_start: 0.8228 (mmtt) cc_final: 0.7659 (mmtp) REVERT: q 14 LYS cc_start: 0.8543 (mmtm) cc_final: 0.8311 (mmtm) REVERT: q 43 GLN cc_start: 0.8415 (mt0) cc_final: 0.7750 (mp10) REVERT: q 44 TYR cc_start: 0.8761 (m-10) cc_final: 0.7759 (m-80) REVERT: q 47 ARG cc_start: 0.8614 (ttt-90) cc_final: 0.8196 (ttt-90) REVERT: q 51 GLN cc_start: 0.9111 (OUTLIER) cc_final: 0.7863 (mp10) REVERT: q 54 ARG cc_start: 0.9101 (OUTLIER) cc_final: 0.7589 (mtp85) REVERT: q 60 TRP cc_start: 0.8736 (m-10) cc_final: 0.8172 (m-10) REVERT: q 108 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8830 (tt) REVERT: t 40 LYS cc_start: 0.8626 (mttt) cc_final: 0.8213 (mmmm) REVERT: t 56 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8243 (mm-30) REVERT: t 79 ASP cc_start: 0.8180 (m-30) cc_final: 0.7598 (m-30) REVERT: u 39 ASN cc_start: 0.8904 (OUTLIER) cc_final: 0.8544 (m-40) REVERT: u 45 GLN cc_start: 0.8333 (tp-100) cc_final: 0.8034 (tp-100) REVERT: u 72 PHE cc_start: 0.8150 (t80) cc_final: 0.6959 (t80) REVERT: v 24 ASN cc_start: 0.8611 (m-40) cc_final: 0.8370 (t0) REVERT: w 42 HIS cc_start: 0.6152 (OUTLIER) cc_final: 0.5346 (m-70) REVERT: w 51 ARG cc_start: 0.8144 (tmt170) cc_final: 0.7546 (tmt170) REVERT: w 58 LYS cc_start: 0.8823 (mtmm) cc_final: 0.8526 (mtmm) REVERT: y 1 MET cc_start: 0.7137 (OUTLIER) cc_final: 0.6796 (tpp) REVERT: y 39 GLN cc_start: 0.8222 (mt0) cc_final: 0.7744 (mm-40) REVERT: y 42 LEU cc_start: 0.9018 (mt) cc_final: 0.8515 (mp) REVERT: y 44 LYS cc_start: 0.8752 (tptt) cc_final: 0.8359 (tptt) REVERT: y 45 GLN cc_start: 0.9189 (pt0) cc_final: 0.8574 (pp30) REVERT: y 48 ARG cc_start: 0.9033 (mmt-90) cc_final: 0.8602 (mpt180) REVERT: z 5 LYS cc_start: 0.8687 (mtpp) cc_final: 0.8279 (mmtp) REVERT: z 46 MET cc_start: 0.8250 (mmm) cc_final: 0.7342 (tmm) REVERT: z 48 ASN cc_start: 0.9074 (t0) cc_final: 0.8436 (p0) REVERT: z 52 PHE cc_start: 0.8831 (p90) cc_final: 0.8405 (p90) REVERT: C 7 LYS cc_start: 0.7328 (pttt) cc_final: 0.6895 (pttt) REVERT: C 34 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7662 (tm-30) REVERT: C 45 HIS cc_start: 0.7028 (OUTLIER) cc_final: 0.6525 (m90) REVERT: D 24 THR cc_start: 0.9029 (t) cc_final: 0.8778 (p) REVERT: E 46 LYS cc_start: 0.8023 (mmtm) cc_final: 0.7621 (mmtm) REVERT: F 34 LYS cc_start: 0.9369 (mtmt) cc_final: 0.8987 (pttt) REVERT: F 35 GLN cc_start: 0.8722 (mt0) cc_final: 0.7363 (mm-40) REVERT: F 37 GLN cc_start: 0.7476 (OUTLIER) cc_final: 0.7115 (pt0) REVERT: G 8 MET cc_start: 0.9514 (mtp) cc_final: 0.9265 (mtt) REVERT: G 26 MET cc_start: 0.9135 (mmm) cc_final: 0.8638 (mmm) REVERT: G 48 MET cc_start: 0.9427 (mpp) cc_final: 0.9161 (pmm) REVERT: G 51 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8982 (tm-30) REVERT: G 57 ASN cc_start: 0.8879 (m-40) cc_final: 0.8575 (m-40) REVERT: G 94 ARG cc_start: 0.8219 (ttt180) cc_final: 0.7877 (ttt180) REVERT: G 174 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7489 (mt-10) REVERT: G 187 ASP cc_start: 0.7671 (OUTLIER) cc_final: 0.7190 (m-30) REVERT: G 212 TYR cc_start: 0.8268 (m-80) cc_final: 0.7917 (m-80) REVERT: H 5 HIS cc_start: 0.8504 (t70) cc_final: 0.8138 (t70) REVERT: H 35 ASP cc_start: 0.8896 (m-30) cc_final: 0.8656 (m-30) REVERT: H 68 HIS cc_start: 0.8688 (m90) cc_final: 0.8451 (m90) REVERT: H 82 ASP cc_start: 0.8537 (m-30) cc_final: 0.8083 (m-30) REVERT: H 122 GLN cc_start: 0.9146 (tt0) cc_final: 0.8859 (tp-100) REVERT: H 127 VAL cc_start: 0.7974 (OUTLIER) cc_final: 0.7433 (p) REVERT: H 169 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7957 (mp0) REVERT: H 183 TYR cc_start: 0.7857 (t80) cc_final: 0.7453 (t80) REVERT: H 189 HIS cc_start: 0.7970 (m90) cc_final: 0.7754 (m90) REVERT: I 46 ARG cc_start: 0.8158 (tpt90) cc_final: 0.7931 (tpt90) REVERT: I 53 GLN cc_start: 0.8887 (mm110) cc_final: 0.8375 (mm-40) REVERT: I 67 LEU cc_start: 0.8822 (mm) cc_final: 0.8570 (mm) REVERT: I 80 ARG cc_start: 0.7932 (ptm-80) cc_final: 0.7711 (ptm-80) REVERT: J 30 PHE cc_start: 0.7730 (m-10) cc_final: 0.7449 (m-10) REVERT: J 61 LYS cc_start: 0.8687 (tttt) cc_final: 0.8483 (tttt) REVERT: J 70 MET cc_start: 0.7781 (mmt) cc_final: 0.7470 (mmt) REVERT: J 81 GLN cc_start: 0.8507 (mm-40) cc_final: 0.8251 (mm-40) REVERT: J 85 LYS cc_start: 0.8428 (mmtm) cc_final: 0.8026 (mmtm) REVERT: J 111 ARG cc_start: 0.7913 (ttm170) cc_final: 0.7475 (mmt90) REVERT: J 146 MET cc_start: 0.5991 (ttp) cc_final: 0.5787 (ttm) REVERT: K 2 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6785 (mtt90) REVERT: K 5 GLU cc_start: 0.5474 (mp0) cc_final: 0.4340 (mp0) REVERT: K 21 MET cc_start: 0.8795 (mtp) cc_final: 0.8297 (mpp) REVERT: K 22 ILE cc_start: 0.8261 (tt) cc_final: 0.7899 (tt) REVERT: K 25 TYR cc_start: 0.8770 (m-10) cc_final: 0.8536 (m-80) REVERT: K 42 TRP cc_start: 0.8339 (OUTLIER) cc_final: 0.7531 (m-10) REVERT: K 90 MET cc_start: 0.7766 (OUTLIER) cc_final: 0.7542 (ppp) REVERT: L 32 ASP cc_start: 0.8041 (m-30) cc_final: 0.7117 (t0) REVERT: L 141 HIS cc_start: 0.9130 (m170) cc_final: 0.8142 (m-70) REVERT: M 3 GLN cc_start: 0.8446 (mp10) cc_final: 0.7920 (mp10) REVERT: M 4 ASP cc_start: 0.8485 (t0) cc_final: 0.8082 (t0) REVERT: M 26 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.7968 (pmm) REVERT: M 79 ARG cc_start: 0.8771 (mtm-85) cc_final: 0.8159 (mtp-110) REVERT: M 93 LYS cc_start: 0.8040 (tptt) cc_final: 0.7689 (tptp) REVERT: N 5 TYR cc_start: 0.6988 (m-80) cc_final: 0.6541 (m-80) REVERT: N 18 VAL cc_start: 0.8884 (p) cc_final: 0.8534 (m) REVERT: N 45 MET cc_start: 0.8176 (ppp) cc_final: 0.7832 (ppp) REVERT: N 88 GLU cc_start: 0.4855 (OUTLIER) cc_final: 0.4434 (pm20) REVERT: O 88 MET cc_start: 0.8562 (pmm) cc_final: 0.8326 (pmm) REVERT: O 90 LEU cc_start: 0.3888 (OUTLIER) cc_final: 0.3256 (tt) REVERT: P 12 ARG cc_start: 0.7211 (ptp90) cc_final: 0.6780 (ptp90) REVERT: P 75 GLU cc_start: 0.8284 (tt0) cc_final: 0.7608 (tp30) REVERT: P 97 ARG cc_start: 0.8680 (ttm110) cc_final: 0.8112 (ttp80) REVERT: Q 37 TYR cc_start: 0.7695 (p90) cc_final: 0.7153 (p90) REVERT: Q 43 LYS cc_start: 0.8054 (mmtt) cc_final: 0.7790 (mmtt) REVERT: Q 50 LYS cc_start: 0.7732 (mttt) cc_final: 0.7474 (mttt) REVERT: Q 74 GLN cc_start: 0.9250 (OUTLIER) cc_final: 0.8888 (pp30) REVERT: R 18 LEU cc_start: 0.8596 (mt) cc_final: 0.8306 (mt) REVERT: R 69 ARG cc_start: 0.9179 (mmm-85) cc_final: 0.8949 (mmm-85) REVERT: S 88 MET cc_start: 0.8702 (mmp) cc_final: 0.8263 (mmt) REVERT: S 91 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.6898 (mm-30) REVERT: T 57 ARG cc_start: 0.8744 (ttt180) cc_final: 0.8360 (ttm170) REVERT: T 63 ARG cc_start: 0.8303 (tpt-90) cc_final: 0.8059 (tpp80) REVERT: T 76 ARG cc_start: 0.8835 (mtp-110) cc_final: 0.8615 (mtp85) REVERT: T 77 TYR cc_start: 0.8763 (t80) cc_final: 0.8012 (t80) REVERT: U 2 VAL cc_start: 0.9207 (OUTLIER) cc_final: 0.8953 (m) REVERT: U 4 ILE cc_start: 0.9020 (mp) cc_final: 0.8410 (tp) REVERT: U 9 HIS cc_start: 0.7554 (m170) cc_final: 0.6564 (m170) REVERT: U 13 LYS cc_start: 0.8002 (mmtm) cc_final: 0.7648 (mmtm) REVERT: U 16 PHE cc_start: 0.7804 (t80) cc_final: 0.7440 (t80) REVERT: U 26 ASN cc_start: 0.8710 (t0) cc_final: 0.8188 (t0) REVERT: U 35 ARG cc_start: 0.8462 (ptm-80) cc_final: 0.7638 (ptm-80) REVERT: V 39 ARG cc_start: 0.8393 (ttm-80) cc_final: 0.7871 (mmt-90) REVERT: V 74 LEU cc_start: 0.8795 (tt) cc_final: 0.8296 (tt) REVERT: V 76 ARG cc_start: 0.8350 (ptt90) cc_final: 0.7188 (ppt170) REVERT: W 29 LYS cc_start: 0.8438 (mmtt) cc_final: 0.8082 (mmmt) REVERT: W 30 ASN cc_start: 0.8731 (m110) cc_final: 0.8477 (p0) REVERT: W 66 LEU cc_start: 0.8788 (mt) cc_final: 0.8501 (mp) REVERT: Y 4 LYS cc_start: 0.7666 (mmtm) cc_final: 0.6940 (mmtm) REVERT: Y 54 GLN cc_start: 0.7697 (tm-30) cc_final: 0.7484 (tm-30) REVERT: Y 63 LYS cc_start: 0.8559 (mmtp) cc_final: 0.8059 (mttt) REVERT: Y 74 HIS cc_start: 0.8339 (m-70) cc_final: 0.8096 (m-70) REVERT: Z 46 ARG cc_start: 0.8019 (ptm160) cc_final: 0.7674 (ptm160) REVERT: Z 52 VAL cc_start: 0.7664 (p) cc_final: 0.7275 (m) REVERT: Z 54 ARG cc_start: 0.8644 (ppt170) cc_final: 0.8421 (ppt170) REVERT: a 8 MET cc_start: 0.7260 (OUTLIER) cc_final: 0.6868 (tpt) outliers start: 384 outliers final: 304 residues processed: 1908 average time/residue: 1.3361 time to fit residues: 4358.8442 Evaluate side-chains 1992 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1659 time to evaluate : 6.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS 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 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 131 MET Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 51 GLU Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 161 VAL Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 106 GLU Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 27 VAL 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 47 ILE Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 139 GLU Chi-restraints excluded: chain G residue 182 VAL Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 13 ASP 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 71 ILE Chi-restraints excluded: chain K residue 90 MET Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 35 ARG Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 74 GLN Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 99 GLN Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain T residue 49 HIS Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 11 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain a residue 8 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 926 optimal weight: 10.0000 chunk 976 optimal weight: 10.0000 chunk 890 optimal weight: 10.0000 chunk 949 optimal weight: 50.0000 chunk 975 optimal weight: 10.0000 chunk 571 optimal weight: 50.0000 chunk 413 optimal weight: 0.9990 chunk 745 optimal weight: 10.0000 chunk 291 optimal weight: 1.9990 chunk 857 optimal weight: 10.0000 chunk 897 optimal weight: 10.0000 overall best weight: 6.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN d 195 GLN ** g 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 122 GLN ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 139 ASN ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.5448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 163208 Z= 0.322 Angle : 0.720 17.372 244189 Z= 0.366 Chirality : 0.040 0.386 31235 Planarity : 0.006 0.091 13083 Dihedral : 23.722 179.699 81769 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 25.88 Ramachandran Plot: Outliers : 0.10 % Allowed : 11.22 % Favored : 88.68 % Rotamer: Outliers : 7.68 % Allowed : 30.05 % Favored : 62.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.57 (0.10), residues: 5919 helix: -0.72 (0.11), residues: 1867 sheet: -1.98 (0.16), residues: 964 loop : -2.26 (0.11), residues: 3088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP P 43 HIS 0.050 0.002 HIS T 49 PHE 0.047 0.002 PHE g 46 TYR 0.035 0.002 TYR K 59 ARG 0.018 0.001 ARG l 132 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2043 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1666 time to evaluate : 6.424 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: b 42 ARG cc_start: 0.7788 (mmt90) cc_final: 0.7532 (mpt-90) REVERT: b 113 ASP cc_start: 0.4471 (m-30) cc_final: 0.2766 (t0) REVERT: b 139 THR cc_start: 0.8780 (OUTLIER) cc_final: 0.8515 (p) REVERT: b 212 TRP cc_start: 0.8390 (p90) cc_final: 0.7955 (p90) REVERT: b 235 GLU cc_start: 0.8405 (mm-30) cc_final: 0.8064 (mm-30) REVERT: c 42 ASN cc_start: 0.8938 (t0) cc_final: 0.8506 (t0) REVERT: c 55 LYS cc_start: 0.8549 (tttt) cc_final: 0.8241 (tttt) REVERT: c 80 TRP cc_start: 0.8282 (m-90) cc_final: 0.7744 (m-90) REVERT: c 82 PHE cc_start: 0.8476 (m-80) cc_final: 0.8034 (m-80) REVERT: c 131 ASP cc_start: 0.7818 (t0) cc_final: 0.7550 (t0) REVERT: c 165 MET cc_start: 0.8958 (tmm) cc_final: 0.8554 (tmm) REVERT: d 99 LYS cc_start: 0.8753 (tttt) cc_final: 0.8375 (ttpt) REVERT: d 115 GLN cc_start: 0.8906 (mm110) cc_final: 0.8486 (mp10) REVERT: e 18 GLU cc_start: 0.9326 (tp30) cc_final: 0.8820 (tp30) REVERT: e 19 PHE cc_start: 0.8465 (m-80) cc_final: 0.7708 (m-10) REVERT: e 25 MET cc_start: 0.9044 (mmp) cc_final: 0.8807 (mmt) REVERT: e 31 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7660 (mp0) REVERT: e 33 ILE cc_start: 0.9269 (mt) cc_final: 0.9033 (mp) REVERT: e 96 TRP cc_start: 0.7957 (m100) cc_final: 0.6772 (m100) REVERT: e 97 GLU cc_start: 0.8976 (tp30) cc_final: 0.8551 (tm-30) REVERT: e 100 GLU cc_start: 0.8814 (tt0) cc_final: 0.8423 (mt-10) REVERT: e 116 LEU cc_start: 0.8303 (tt) cc_final: 0.8082 (pp) REVERT: e 119 LYS cc_start: 0.9148 (mttp) cc_final: 0.8718 (mmmt) REVERT: e 121 PHE cc_start: 0.8727 (m-80) cc_final: 0.7708 (m-80) REVERT: e 124 ARG cc_start: 0.8297 (mmt90) cc_final: 0.8002 (mtt-85) REVERT: e 127 TYR cc_start: 0.8892 (t80) cc_final: 0.8015 (t80) REVERT: e 129 MET cc_start: 0.8017 (tmm) cc_final: 0.7770 (mmm) REVERT: e 133 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8438 (mm-30) REVERT: e 137 PHE cc_start: 0.9384 (m-10) cc_final: 0.9128 (m-10) REVERT: e 139 GLU cc_start: 0.9184 (mp0) cc_final: 0.8809 (pm20) REVERT: e 162 ASP cc_start: 0.8787 (p0) cc_final: 0.8254 (t0) REVERT: e 169 LEU cc_start: 0.8904 (mm) cc_final: 0.8625 (tp) REVERT: f 61 TRP cc_start: 0.8558 (m100) cc_final: 0.8242 (m100) REVERT: f 72 ASN cc_start: 0.9300 (OUTLIER) cc_final: 0.9018 (m-40) REVERT: f 103 ASN cc_start: 0.8893 (t0) cc_final: 0.8113 (p0) REVERT: f 142 GLN cc_start: 0.9341 (tp40) cc_final: 0.8986 (tp40) REVERT: g 77 THR cc_start: 0.8997 (OUTLIER) cc_final: 0.8697 (p) REVERT: g 114 GLU cc_start: 0.8310 (mp0) cc_final: 0.7553 (tt0) REVERT: g 135 HIS cc_start: 0.8741 (t-90) cc_final: 0.8368 (t70) REVERT: i 16 MET cc_start: 0.6059 (tmm) cc_final: 0.3575 (mmt) REVERT: j 13 ARG cc_start: 0.9140 (mtt180) cc_final: 0.8674 (mtm-85) REVERT: j 16 TYR cc_start: 0.8349 (m-80) cc_final: 0.7881 (m-10) REVERT: j 18 VAL cc_start: 0.9040 (OUTLIER) cc_final: 0.8817 (m) REVERT: j 31 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8958 (mm-30) REVERT: j 34 ARG cc_start: 0.7942 (ttp-170) cc_final: 0.7486 (ttt-90) REVERT: j 109 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8966 (mm) REVERT: j 116 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.7821 (ptp-110) REVERT: k 44 LYS cc_start: 0.8664 (mttt) cc_final: 0.8266 (mttp) REVERT: k 45 GLU cc_start: 0.8685 (mp0) cc_final: 0.8445 (mp0) REVERT: k 51 LYS cc_start: 0.8691 (OUTLIER) cc_final: 0.8244 (mtmm) REVERT: k 61 VAL cc_start: 0.8698 (OUTLIER) cc_final: 0.8361 (m) REVERT: k 100 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8405 (m-80) REVERT: l 10 GLU cc_start: 0.7970 (tt0) cc_final: 0.7674 (pt0) REVERT: l 51 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7625 (tt0) REVERT: l 54 GLN cc_start: 0.7357 (tt0) cc_final: 0.5462 (tt0) REVERT: l 64 PHE cc_start: 0.8382 (p90) cc_final: 0.8102 (p90) REVERT: l 91 ASP cc_start: 0.8130 (p0) cc_final: 0.7594 (p0) REVERT: l 128 THR cc_start: 0.9218 (OUTLIER) cc_final: 0.8958 (t) REVERT: m 1 MET cc_start: 0.7991 (tmm) cc_final: 0.7639 (tmm) REVERT: m 68 PHE cc_start: 0.8123 (t80) cc_final: 0.7631 (t80) REVERT: m 75 GLU cc_start: 0.8597 (tp30) cc_final: 0.8332 (tp30) REVERT: m 82 MET cc_start: 0.8770 (tpp) cc_final: 0.8453 (tpp) REVERT: m 88 ASN cc_start: 0.8887 (m110) cc_final: 0.8558 (m-40) REVERT: m 105 MET cc_start: 0.7678 (ppp) cc_final: 0.7249 (ppp) REVERT: m 115 GLU cc_start: 0.8376 (tp30) cc_final: 0.7925 (tp30) REVERT: n 43 GLU cc_start: 0.8515 (tp30) cc_final: 0.7688 (tp30) REVERT: n 46 ARG cc_start: 0.8146 (ttm170) cc_final: 0.7855 (tpp80) REVERT: n 49 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7790 (mt-10) REVERT: n 62 ASN cc_start: 0.8259 (m110) cc_final: 0.7855 (m110) REVERT: n 74 GLU cc_start: 0.9091 (tp30) cc_final: 0.8719 (tp30) REVERT: o 24 THR cc_start: 0.9243 (m) cc_final: 0.8892 (t) REVERT: o 38 GLN cc_start: 0.8201 (tm-30) cc_final: 0.8000 (tm-30) REVERT: o 67 ASN cc_start: 0.8626 (p0) cc_final: 0.8323 (m-40) REVERT: o 80 GLU cc_start: 0.9145 (mt-10) cc_final: 0.8796 (mt-10) REVERT: p 26 GLU cc_start: 0.8460 (tm-30) cc_final: 0.7778 (tm-30) REVERT: p 43 GLU cc_start: 0.9093 (pp20) cc_final: 0.8640 (pp20) REVERT: p 54 LEU cc_start: 0.9093 (pp) cc_final: 0.8828 (pp) REVERT: p 74 GLN cc_start: 0.7430 (mm-40) cc_final: 0.6750 (mm-40) REVERT: p 92 ARG cc_start: 0.8587 (mtm-85) cc_final: 0.7755 (mtm-85) REVERT: p 105 LYS cc_start: 0.8237 (mmtt) cc_final: 0.7632 (mmtp) REVERT: q 44 TYR cc_start: 0.8816 (m-10) cc_final: 0.7911 (m-80) REVERT: q 47 ARG cc_start: 0.8623 (ttt-90) cc_final: 0.8206 (ttt-90) REVERT: q 51 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.7960 (mp10) REVERT: q 54 ARG cc_start: 0.9108 (OUTLIER) cc_final: 0.7601 (mtp85) REVERT: q 60 TRP cc_start: 0.8749 (m-10) cc_final: 0.8182 (m-10) REVERT: q 108 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8739 (tt) REVERT: t 1 MET cc_start: 0.4378 (ttt) cc_final: 0.2744 (ttt) REVERT: t 24 MET cc_start: 0.8255 (OUTLIER) cc_final: 0.8035 (tmm) REVERT: t 40 LYS cc_start: 0.8632 (mttt) cc_final: 0.8220 (mmmm) REVERT: t 56 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8567 (mm-30) REVERT: t 79 ASP cc_start: 0.8197 (m-30) cc_final: 0.7613 (m-30) REVERT: u 39 ASN cc_start: 0.8916 (OUTLIER) cc_final: 0.8560 (m-40) REVERT: u 45 GLN cc_start: 0.8343 (tp-100) cc_final: 0.8032 (tp-100) REVERT: u 93 ARG cc_start: 0.7158 (mtm180) cc_final: 0.6731 (mtm180) REVERT: u 100 GLU cc_start: 0.7503 (OUTLIER) cc_final: 0.7043 (mp0) REVERT: v 24 ASN cc_start: 0.8614 (m-40) cc_final: 0.8360 (t0) REVERT: w 36 GLN cc_start: 0.9105 (pt0) cc_final: 0.8331 (pt0) REVERT: w 42 HIS cc_start: 0.6062 (OUTLIER) cc_final: 0.5255 (m-70) REVERT: w 51 ARG cc_start: 0.8163 (tmt170) cc_final: 0.7597 (tmt170) REVERT: w 58 LYS cc_start: 0.8794 (mtmm) cc_final: 0.8378 (mtmm) REVERT: x 69 GLU cc_start: 0.7906 (mp0) cc_final: 0.7682 (mp0) REVERT: y 1 MET cc_start: 0.7115 (OUTLIER) cc_final: 0.6786 (tpp) REVERT: y 30 MET cc_start: 0.8694 (mmm) cc_final: 0.7988 (mmm) REVERT: y 39 GLN cc_start: 0.8240 (mt0) cc_final: 0.7742 (mm-40) REVERT: y 42 LEU cc_start: 0.9039 (mt) cc_final: 0.8550 (mp) REVERT: y 44 LYS cc_start: 0.8763 (tptt) cc_final: 0.8368 (tptt) REVERT: y 45 GLN cc_start: 0.9204 (pt0) cc_final: 0.8591 (pp30) REVERT: y 48 ARG cc_start: 0.9054 (mmt-90) cc_final: 0.8574 (mpt180) REVERT: z 5 LYS cc_start: 0.8921 (mtpp) cc_final: 0.8516 (mmtp) REVERT: z 46 MET cc_start: 0.8226 (mmm) cc_final: 0.7367 (tmm) REVERT: z 48 ASN cc_start: 0.9071 (t0) cc_final: 0.8410 (p0) REVERT: z 52 PHE cc_start: 0.8819 (p90) cc_final: 0.8443 (p90) REVERT: C 7 LYS cc_start: 0.7204 (pttt) cc_final: 0.6802 (pttt) REVERT: C 34 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7659 (tm-30) REVERT: C 45 HIS cc_start: 0.7080 (OUTLIER) cc_final: 0.6557 (m90) REVERT: D 24 THR cc_start: 0.9034 (t) cc_final: 0.8802 (p) REVERT: E 46 LYS cc_start: 0.8004 (mmtm) cc_final: 0.7556 (mmtm) REVERT: F 34 LYS cc_start: 0.9378 (mtmt) cc_final: 0.8971 (pttt) REVERT: F 35 GLN cc_start: 0.8722 (mt0) cc_final: 0.7365 (mm-40) REVERT: F 37 GLN cc_start: 0.7487 (OUTLIER) cc_final: 0.7120 (pt0) REVERT: G 8 MET cc_start: 0.9565 (mtp) cc_final: 0.9311 (mtt) REVERT: G 26 MET cc_start: 0.9139 (mmm) cc_final: 0.8557 (mmm) REVERT: G 48 MET cc_start: 0.9439 (mpp) cc_final: 0.9172 (pmm) REVERT: G 51 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8985 (tm-30) REVERT: G 57 ASN cc_start: 0.8799 (m-40) cc_final: 0.8494 (m-40) REVERT: G 94 ARG cc_start: 0.8252 (ttt180) cc_final: 0.7859 (ttt180) REVERT: G 112 ARG cc_start: 0.9103 (tpt90) cc_final: 0.8837 (tpt90) REVERT: G 174 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7533 (mt-10) REVERT: G 187 ASP cc_start: 0.7726 (OUTLIER) cc_final: 0.7369 (m-30) REVERT: G 212 TYR cc_start: 0.8271 (m-80) cc_final: 0.7912 (m-80) REVERT: H 5 HIS cc_start: 0.8560 (t70) cc_final: 0.8177 (t70) REVERT: H 35 ASP cc_start: 0.8858 (m-30) cc_final: 0.8609 (m-30) REVERT: H 82 ASP cc_start: 0.8544 (m-30) cc_final: 0.8090 (m-30) REVERT: H 122 GLN cc_start: 0.9201 (tt0) cc_final: 0.8881 (tp-100) REVERT: H 127 VAL cc_start: 0.7991 (OUTLIER) cc_final: 0.7487 (p) REVERT: H 169 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7916 (mp0) REVERT: H 183 TYR cc_start: 0.7874 (t80) cc_final: 0.7463 (t80) REVERT: H 189 HIS cc_start: 0.8016 (m90) cc_final: 0.7777 (m90) REVERT: I 46 ARG cc_start: 0.8173 (tpt90) cc_final: 0.7953 (tpt90) REVERT: I 53 GLN cc_start: 0.8827 (mm110) cc_final: 0.8357 (mm-40) REVERT: I 80 ARG cc_start: 0.7930 (ptm-80) cc_final: 0.7698 (ptm-80) REVERT: I 147 LYS cc_start: 0.6461 (OUTLIER) cc_final: 0.5865 (mtpt) REVERT: J 30 PHE cc_start: 0.7725 (m-10) cc_final: 0.7443 (m-10) REVERT: J 44 ARG cc_start: 0.7479 (mtp-110) cc_final: 0.7229 (mtp85) REVERT: J 61 LYS cc_start: 0.8686 (tttt) cc_final: 0.8471 (tttt) REVERT: J 70 MET cc_start: 0.7500 (mmt) cc_final: 0.7292 (mmt) REVERT: J 81 GLN cc_start: 0.8531 (mm-40) cc_final: 0.8271 (mm-40) REVERT: J 85 LYS cc_start: 0.8377 (mmtm) cc_final: 0.8000 (mmtm) REVERT: J 111 ARG cc_start: 0.7924 (ttm170) cc_final: 0.7528 (mmt90) REVERT: J 146 MET cc_start: 0.6057 (ttp) cc_final: 0.5836 (ttm) REVERT: K 21 MET cc_start: 0.8797 (mtp) cc_final: 0.8305 (mpp) REVERT: K 22 ILE cc_start: 0.8272 (tt) cc_final: 0.7904 (tt) REVERT: K 25 TYR cc_start: 0.8776 (m-10) cc_final: 0.8547 (m-80) REVERT: K 42 TRP cc_start: 0.8299 (OUTLIER) cc_final: 0.7480 (m-10) REVERT: K 59 TYR cc_start: 0.8490 (m-80) cc_final: 0.8145 (m-80) REVERT: K 86 ARG cc_start: 0.7724 (ttm110) cc_final: 0.7343 (ttm-80) REVERT: L 32 ASP cc_start: 0.8045 (m-30) cc_final: 0.7023 (t0) REVERT: L 141 HIS cc_start: 0.9136 (m170) cc_final: 0.8128 (m-70) REVERT: M 3 GLN cc_start: 0.8439 (mp10) cc_final: 0.7936 (mp10) REVERT: M 4 ASP cc_start: 0.8496 (t0) cc_final: 0.8090 (t0) REVERT: M 12 ARG cc_start: 0.8468 (mtt180) cc_final: 0.8023 (mmt90) REVERT: M 26 MET cc_start: 0.8834 (OUTLIER) cc_final: 0.7984 (pmm) REVERT: M 79 ARG cc_start: 0.8787 (mtm-85) cc_final: 0.8173 (mtp-110) REVERT: M 93 LYS cc_start: 0.8048 (tptt) cc_final: 0.7722 (tptt) REVERT: N 18 VAL cc_start: 0.8861 (p) cc_final: 0.8503 (m) REVERT: N 19 PHE cc_start: 0.8045 (m-80) cc_final: 0.7641 (t80) REVERT: N 45 MET cc_start: 0.8206 (ppp) cc_final: 0.7867 (ppp) REVERT: N 88 GLU cc_start: 0.4959 (OUTLIER) cc_final: 0.3936 (pm20) REVERT: O 90 LEU cc_start: 0.3965 (OUTLIER) cc_final: 0.3319 (tt) REVERT: P 12 ARG cc_start: 0.7306 (ptp90) cc_final: 0.6805 (ptp90) REVERT: P 75 GLU cc_start: 0.8073 (tt0) cc_final: 0.7434 (tp30) REVERT: P 97 ARG cc_start: 0.8683 (ttm110) cc_final: 0.8120 (ttp80) REVERT: Q 37 TYR cc_start: 0.7717 (p90) cc_final: 0.7176 (p90) REVERT: Q 43 LYS cc_start: 0.8038 (mmtt) cc_final: 0.7780 (mmtt) REVERT: Q 74 GLN cc_start: 0.9266 (OUTLIER) cc_final: 0.8827 (pp30) REVERT: R 16 ILE cc_start: 0.9045 (mm) cc_final: 0.8649 (mt) REVERT: R 18 LEU cc_start: 0.8596 (mt) cc_final: 0.8312 (mt) REVERT: R 69 ARG cc_start: 0.9160 (mmm-85) cc_final: 0.8928 (mmm-85) REVERT: S 75 LYS cc_start: 0.8389 (ptpt) cc_final: 0.8144 (pttt) REVERT: S 88 MET cc_start: 0.8717 (mmp) cc_final: 0.8283 (mmt) REVERT: S 91 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.6925 (mm-30) REVERT: T 53 ARG cc_start: 0.7889 (ttt90) cc_final: 0.7539 (ttm-80) REVERT: T 57 ARG cc_start: 0.8730 (ttt180) cc_final: 0.8375 (ttm170) REVERT: T 63 ARG cc_start: 0.8315 (tpt-90) cc_final: 0.8056 (tpp80) REVERT: T 76 ARG cc_start: 0.8838 (mtp-110) cc_final: 0.8625 (mtp85) REVERT: T 77 TYR cc_start: 0.8778 (t80) cc_final: 0.8027 (t80) REVERT: U 2 VAL cc_start: 0.9215 (OUTLIER) cc_final: 0.8962 (m) REVERT: U 4 ILE cc_start: 0.9026 (mp) cc_final: 0.8422 (tp) REVERT: U 9 HIS cc_start: 0.7393 (m170) cc_final: 0.6612 (m170) REVERT: U 13 LYS cc_start: 0.7995 (mmtm) cc_final: 0.7695 (mmtm) REVERT: U 16 PHE cc_start: 0.7679 (t80) cc_final: 0.7444 (t80) REVERT: U 26 ASN cc_start: 0.8713 (t0) cc_final: 0.8192 (t0) REVERT: U 35 ARG cc_start: 0.8488 (ptm-80) cc_final: 0.7640 (ptm-80) REVERT: V 74 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8242 (tt) REVERT: V 76 ARG cc_start: 0.8365 (ptt90) cc_final: 0.7127 (ppt170) REVERT: W 29 LYS cc_start: 0.8413 (mmtt) cc_final: 0.8198 (mmmt) REVERT: W 30 ASN cc_start: 0.8711 (m110) cc_final: 0.8490 (p0) REVERT: W 66 LEU cc_start: 0.8824 (mt) cc_final: 0.8539 (mp) REVERT: X 33 TRP cc_start: 0.8843 (m-90) cc_final: 0.8552 (m-90) REVERT: X 79 TYR cc_start: 0.7568 (t80) cc_final: 0.7338 (t80) REVERT: Y 4 LYS cc_start: 0.7710 (mmtm) cc_final: 0.6972 (mmtm) REVERT: Y 54 GLN cc_start: 0.7676 (tm-30) cc_final: 0.7452 (tm-30) REVERT: Y 63 LYS cc_start: 0.8562 (mmtp) cc_final: 0.8209 (mttt) REVERT: Z 43 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8641 (mm-30) REVERT: Z 46 ARG cc_start: 0.8023 (ptm160) cc_final: 0.7675 (ptm160) REVERT: Z 52 VAL cc_start: 0.7644 (p) cc_final: 0.7355 (m) REVERT: a 8 MET cc_start: 0.7078 (OUTLIER) cc_final: 0.6775 (tpt) outliers start: 377 outliers final: 318 residues processed: 1852 average time/residue: 1.3468 time to fit residues: 4285.4993 Evaluate side-chains 1993 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1642 time to evaluate : 6.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 128 THR Chi-restraints excluded: chain b residue 131 MET Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 51 GLU Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain f residue 8 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 161 VAL Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 116 ARG Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 8 LYS Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 27 VAL 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 35 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 139 GLU Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 139 ASN Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 13 ASP 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 71 ILE Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 96 ASN Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 35 ARG Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 74 GLN Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 41 ASP Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 99 GLN Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 11 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 8 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 946 optimal weight: 50.0000 chunk 623 optimal weight: 30.0000 chunk 1003 optimal weight: 10.0000 chunk 612 optimal weight: 10.0000 chunk 476 optimal weight: 0.7980 chunk 697 optimal weight: 20.0000 chunk 1053 optimal weight: 30.0000 chunk 969 optimal weight: 10.0000 chunk 838 optimal weight: 40.0000 chunk 87 optimal weight: 7.9990 chunk 647 optimal weight: 10.0000 overall best weight: 7.7594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 195 GLN g 28 ASN ** g 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.5537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 163208 Z= 0.370 Angle : 0.762 16.993 244189 Z= 0.386 Chirality : 0.041 0.407 31235 Planarity : 0.006 0.083 13083 Dihedral : 23.761 179.547 81769 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 28.08 Ramachandran Plot: Outliers : 0.10 % Allowed : 11.62 % Favored : 88.28 % Rotamer: Outliers : 7.60 % Allowed : 30.11 % Favored : 62.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.10), residues: 5919 helix: -0.81 (0.11), residues: 1862 sheet: -2.02 (0.16), residues: 970 loop : -2.31 (0.11), residues: 3087 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP P 43 HIS 0.018 0.002 HIS Y 74 PHE 0.047 0.002 PHE g 46 TYR 0.049 0.003 TYR L 43 ARG 0.013 0.001 ARG D 12 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2033 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 1660 time to evaluate : 6.181 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 113 ASP cc_start: 0.4527 (m-30) cc_final: 0.2782 (t0) REVERT: b 139 THR cc_start: 0.8838 (OUTLIER) cc_final: 0.8608 (p) REVERT: b 212 TRP cc_start: 0.8429 (p90) cc_final: 0.7980 (p90) REVERT: b 235 GLU cc_start: 0.8416 (mm-30) cc_final: 0.8079 (mm-30) REVERT: c 42 ASN cc_start: 0.8931 (t0) cc_final: 0.8500 (t0) REVERT: c 55 LYS cc_start: 0.8551 (tttt) cc_final: 0.8237 (tttt) REVERT: c 80 TRP cc_start: 0.8287 (m-90) cc_final: 0.7752 (m-90) REVERT: c 82 PHE cc_start: 0.8490 (m-80) cc_final: 0.8043 (m-80) REVERT: c 131 ASP cc_start: 0.7808 (t0) cc_final: 0.7533 (t0) REVERT: c 165 MET cc_start: 0.8976 (tmm) cc_final: 0.8567 (tmm) REVERT: d 99 LYS cc_start: 0.8767 (tttt) cc_final: 0.8392 (ttpt) REVERT: d 115 GLN cc_start: 0.8931 (mm110) cc_final: 0.8675 (mm-40) REVERT: e 18 GLU cc_start: 0.9355 (tp30) cc_final: 0.8833 (tp30) REVERT: e 19 PHE cc_start: 0.8389 (m-80) cc_final: 0.7592 (m-10) REVERT: e 25 MET cc_start: 0.9054 (mmp) cc_final: 0.8843 (mmm) REVERT: e 31 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7650 (mp0) REVERT: e 33 ILE cc_start: 0.9273 (mt) cc_final: 0.9034 (mp) REVERT: e 96 TRP cc_start: 0.7968 (m100) cc_final: 0.6794 (m100) REVERT: e 97 GLU cc_start: 0.8974 (tp30) cc_final: 0.8554 (tm-30) REVERT: e 100 GLU cc_start: 0.8821 (tt0) cc_final: 0.8424 (mt-10) REVERT: e 116 LEU cc_start: 0.8375 (tt) cc_final: 0.8158 (pp) REVERT: e 119 LYS cc_start: 0.9266 (mttp) cc_final: 0.8931 (mmmt) REVERT: e 121 PHE cc_start: 0.8723 (m-80) cc_final: 0.8045 (m-80) REVERT: e 127 TYR cc_start: 0.8906 (t80) cc_final: 0.7966 (t80) REVERT: e 129 MET cc_start: 0.8073 (tmm) cc_final: 0.7723 (mmm) REVERT: e 133 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8446 (mm-30) REVERT: e 137 PHE cc_start: 0.9396 (m-10) cc_final: 0.9125 (m-10) REVERT: e 139 GLU cc_start: 0.9191 (mp0) cc_final: 0.8833 (pm20) REVERT: e 169 LEU cc_start: 0.8934 (mm) cc_final: 0.8672 (tp) REVERT: f 34 ARG cc_start: 0.8619 (tpp80) cc_final: 0.8369 (tpp80) REVERT: f 61 TRP cc_start: 0.8551 (m100) cc_final: 0.8221 (m100) REVERT: f 72 ASN cc_start: 0.9327 (OUTLIER) cc_final: 0.9049 (m-40) REVERT: f 94 ARG cc_start: 0.6539 (mmp80) cc_final: 0.6281 (mmp80) REVERT: f 103 ASN cc_start: 0.8886 (t0) cc_final: 0.8101 (p0) REVERT: f 142 GLN cc_start: 0.9346 (tp40) cc_final: 0.8984 (tp40) REVERT: g 77 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8687 (p) REVERT: g 114 GLU cc_start: 0.8317 (mp0) cc_final: 0.7559 (tt0) REVERT: g 135 HIS cc_start: 0.8734 (t-90) cc_final: 0.8362 (t70) REVERT: i 16 MET cc_start: 0.6081 (tmm) cc_final: 0.3609 (mmt) REVERT: j 13 ARG cc_start: 0.9158 (mtt180) cc_final: 0.8690 (mtm-85) REVERT: j 16 TYR cc_start: 0.8324 (m-80) cc_final: 0.7896 (m-10) REVERT: j 18 VAL cc_start: 0.9060 (OUTLIER) cc_final: 0.8783 (m) REVERT: j 31 GLU cc_start: 0.9201 (mm-30) cc_final: 0.8981 (mm-30) REVERT: j 34 ARG cc_start: 0.7893 (ttp-170) cc_final: 0.7439 (ttt-90) REVERT: j 109 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.8937 (mm) REVERT: j 116 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7848 (ptp-110) REVERT: k 44 LYS cc_start: 0.8643 (mttt) cc_final: 0.8261 (mttm) REVERT: k 51 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8282 (mtmm) REVERT: k 61 VAL cc_start: 0.8721 (OUTLIER) cc_final: 0.8363 (m) REVERT: k 100 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.8440 (m-80) REVERT: l 10 GLU cc_start: 0.7953 (tt0) cc_final: 0.7667 (pt0) REVERT: l 51 GLU cc_start: 0.8032 (mt-10) cc_final: 0.7618 (tt0) REVERT: l 54 GLN cc_start: 0.7382 (tt0) cc_final: 0.5486 (tt0) REVERT: l 64 PHE cc_start: 0.8402 (p90) cc_final: 0.8155 (p90) REVERT: l 91 ASP cc_start: 0.8254 (p0) cc_final: 0.7806 (p0) REVERT: l 128 THR cc_start: 0.9228 (OUTLIER) cc_final: 0.8969 (t) REVERT: m 1 MET cc_start: 0.8093 (tmm) cc_final: 0.7760 (tmm) REVERT: m 68 PHE cc_start: 0.8131 (t80) cc_final: 0.7632 (t80) REVERT: m 75 GLU cc_start: 0.8611 (tp30) cc_final: 0.8357 (tp30) REVERT: m 82 MET cc_start: 0.8801 (tpp) cc_final: 0.8490 (tpp) REVERT: m 88 ASN cc_start: 0.8881 (m110) cc_final: 0.8548 (m-40) REVERT: m 105 MET cc_start: 0.7675 (ppp) cc_final: 0.7237 (ppp) REVERT: m 115 GLU cc_start: 0.8422 (tp30) cc_final: 0.7944 (tp30) REVERT: n 43 GLU cc_start: 0.8589 (tp30) cc_final: 0.7619 (tp30) REVERT: n 46 ARG cc_start: 0.8164 (ttm170) cc_final: 0.7858 (tpp80) REVERT: n 49 GLU cc_start: 0.8175 (mt-10) cc_final: 0.7798 (mt-10) REVERT: n 62 ASN cc_start: 0.8253 (m110) cc_final: 0.7827 (m110) REVERT: n 74 GLU cc_start: 0.9046 (tp30) cc_final: 0.8684 (tp30) REVERT: o 24 THR cc_start: 0.9246 (m) cc_final: 0.8892 (t) REVERT: o 67 ASN cc_start: 0.8659 (p0) cc_final: 0.8322 (m-40) REVERT: o 80 GLU cc_start: 0.9153 (mt-10) cc_final: 0.8799 (mt-10) REVERT: p 26 GLU cc_start: 0.8461 (tm-30) cc_final: 0.7785 (tm-30) REVERT: p 43 GLU cc_start: 0.9067 (pp20) cc_final: 0.8568 (pp20) REVERT: p 74 GLN cc_start: 0.7310 (mm-40) cc_final: 0.6608 (mm-40) REVERT: p 92 ARG cc_start: 0.8599 (mtm-85) cc_final: 0.7803 (mtm-85) REVERT: p 105 LYS cc_start: 0.8249 (mmtt) cc_final: 0.7634 (mmtp) REVERT: q 14 LYS cc_start: 0.8516 (mmtm) cc_final: 0.8278 (mmtm) REVERT: q 44 TYR cc_start: 0.8797 (m-10) cc_final: 0.7822 (m-80) REVERT: q 47 ARG cc_start: 0.8637 (ttt-90) cc_final: 0.8211 (ttt-90) REVERT: q 51 GLN cc_start: 0.9157 (OUTLIER) cc_final: 0.7958 (mp10) REVERT: q 54 ARG cc_start: 0.9085 (OUTLIER) cc_final: 0.7529 (mtp85) REVERT: q 60 TRP cc_start: 0.8775 (m-10) cc_final: 0.8179 (m-10) REVERT: q 108 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8815 (tt) REVERT: t 1 MET cc_start: 0.4301 (ttt) cc_final: 0.2717 (ttt) REVERT: t 24 MET cc_start: 0.8389 (OUTLIER) cc_final: 0.8016 (tmm) REVERT: t 40 LYS cc_start: 0.8651 (mttt) cc_final: 0.8231 (mmmm) REVERT: t 42 GLU cc_start: 0.8423 (mt-10) cc_final: 0.7591 (mt-10) REVERT: t 56 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8591 (mm-30) REVERT: t 79 ASP cc_start: 0.8177 (m-30) cc_final: 0.7719 (m-30) REVERT: u 39 ASN cc_start: 0.8866 (OUTLIER) cc_final: 0.8524 (m-40) REVERT: u 45 GLN cc_start: 0.8320 (tp-100) cc_final: 0.8008 (tp-100) REVERT: u 93 ARG cc_start: 0.7231 (mtm180) cc_final: 0.6781 (mtm180) REVERT: u 100 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7150 (mp0) REVERT: v 24 ASN cc_start: 0.8614 (m-40) cc_final: 0.8362 (t0) REVERT: w 42 HIS cc_start: 0.6090 (OUTLIER) cc_final: 0.5266 (m-70) REVERT: w 51 ARG cc_start: 0.8274 (tmt170) cc_final: 0.7697 (tmt170) REVERT: w 58 LYS cc_start: 0.8798 (mtmm) cc_final: 0.8374 (mtmm) REVERT: x 69 GLU cc_start: 0.7939 (mp0) cc_final: 0.7707 (mp0) REVERT: y 1 MET cc_start: 0.7221 (OUTLIER) cc_final: 0.6854 (tpp) REVERT: y 39 GLN cc_start: 0.8252 (mt0) cc_final: 0.7742 (mm-40) REVERT: y 42 LEU cc_start: 0.9027 (mt) cc_final: 0.8524 (mp) REVERT: y 44 LYS cc_start: 0.8774 (tptt) cc_final: 0.8375 (tptt) REVERT: y 45 GLN cc_start: 0.9235 (pt0) cc_final: 0.8600 (pp30) REVERT: y 48 ARG cc_start: 0.9055 (mmt-90) cc_final: 0.8620 (mmt-90) REVERT: z 5 LYS cc_start: 0.9003 (mtpp) cc_final: 0.8645 (mmtp) REVERT: z 46 MET cc_start: 0.8398 (mmm) cc_final: 0.7543 (tmm) REVERT: z 48 ASN cc_start: 0.9088 (t0) cc_final: 0.8423 (p0) REVERT: z 52 PHE cc_start: 0.8748 (p90) cc_final: 0.8301 (p90) REVERT: C 7 LYS cc_start: 0.7219 (pttt) cc_final: 0.6817 (pttt) REVERT: C 34 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7666 (tm-30) REVERT: C 45 HIS cc_start: 0.7157 (OUTLIER) cc_final: 0.6603 (m90) REVERT: D 24 THR cc_start: 0.9112 (t) cc_final: 0.8799 (p) REVERT: E 46 LYS cc_start: 0.7990 (mmtm) cc_final: 0.7583 (mmtm) REVERT: F 34 LYS cc_start: 0.9387 (mtmt) cc_final: 0.8954 (pttt) REVERT: F 35 GLN cc_start: 0.8735 (mt0) cc_final: 0.7365 (mm-40) REVERT: F 37 GLN cc_start: 0.7433 (OUTLIER) cc_final: 0.7079 (pt0) REVERT: G 8 MET cc_start: 0.9568 (mtp) cc_final: 0.9309 (mtt) REVERT: G 26 MET cc_start: 0.9132 (mmm) cc_final: 0.8577 (mmm) REVERT: G 48 MET cc_start: 0.9446 (mpp) cc_final: 0.9177 (pmm) REVERT: G 51 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8986 (tm-30) REVERT: G 57 ASN cc_start: 0.8826 (m-40) cc_final: 0.8502 (m-40) REVERT: G 94 ARG cc_start: 0.8277 (ttt180) cc_final: 0.7881 (ttt180) REVERT: G 174 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7585 (mt-10) REVERT: G 187 ASP cc_start: 0.7700 (OUTLIER) cc_final: 0.7110 (m-30) REVERT: G 212 TYR cc_start: 0.8278 (m-80) cc_final: 0.7917 (m-80) REVERT: H 5 HIS cc_start: 0.8525 (t70) cc_final: 0.8126 (t70) REVERT: H 35 ASP cc_start: 0.8897 (m-30) cc_final: 0.8613 (m-30) REVERT: H 82 ASP cc_start: 0.8560 (m-30) cc_final: 0.8101 (m-30) REVERT: H 122 GLN cc_start: 0.9174 (tt0) cc_final: 0.8878 (tp-100) REVERT: H 127 VAL cc_start: 0.8021 (OUTLIER) cc_final: 0.7488 (p) REVERT: H 169 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7976 (mp0) REVERT: H 183 TYR cc_start: 0.7879 (t80) cc_final: 0.7433 (t80) REVERT: H 189 HIS cc_start: 0.8041 (m90) cc_final: 0.7803 (m90) REVERT: I 46 ARG cc_start: 0.8182 (tpt90) cc_final: 0.7931 (tpt90) REVERT: I 53 GLN cc_start: 0.8821 (mm110) cc_final: 0.8463 (mm-40) REVERT: I 147 LYS cc_start: 0.6539 (OUTLIER) cc_final: 0.5775 (tttt) REVERT: I 169 TRP cc_start: 0.7894 (p90) cc_final: 0.7174 (p90) REVERT: J 30 PHE cc_start: 0.7727 (m-10) cc_final: 0.7452 (m-10) REVERT: J 44 ARG cc_start: 0.7602 (mtp-110) cc_final: 0.7267 (mtp85) REVERT: J 61 LYS cc_start: 0.8718 (tttt) cc_final: 0.8498 (tttt) REVERT: J 70 MET cc_start: 0.7560 (mmt) cc_final: 0.7323 (mmt) REVERT: J 81 GLN cc_start: 0.8531 (mm-40) cc_final: 0.8185 (mm-40) REVERT: J 85 LYS cc_start: 0.8381 (mmtm) cc_final: 0.7944 (mmtm) REVERT: J 111 ARG cc_start: 0.7965 (ttm170) cc_final: 0.7417 (mmt90) REVERT: J 146 MET cc_start: 0.6028 (ttp) cc_final: 0.5679 (ttm) REVERT: K 21 MET cc_start: 0.8736 (mtp) cc_final: 0.8157 (mpp) REVERT: K 25 TYR cc_start: 0.8754 (m-10) cc_final: 0.8549 (m-80) REVERT: K 42 TRP cc_start: 0.8309 (OUTLIER) cc_final: 0.7525 (m-10) REVERT: K 59 TYR cc_start: 0.8511 (m-80) cc_final: 0.8176 (m-80) REVERT: K 86 ARG cc_start: 0.7750 (ttm110) cc_final: 0.7141 (ttm-80) REVERT: L 32 ASP cc_start: 0.8061 (m-30) cc_final: 0.7039 (t0) REVERT: L 141 HIS cc_start: 0.9150 (m170) cc_final: 0.8161 (m-70) REVERT: M 3 GLN cc_start: 0.8454 (mp10) cc_final: 0.7949 (mp10) REVERT: M 4 ASP cc_start: 0.8443 (t0) cc_final: 0.8037 (t0) REVERT: M 12 ARG cc_start: 0.8451 (mtt180) cc_final: 0.8007 (mmt90) REVERT: M 26 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8001 (pmm) REVERT: M 79 ARG cc_start: 0.8853 (mtm-85) cc_final: 0.8173 (mtp-110) REVERT: M 93 LYS cc_start: 0.8008 (tptt) cc_final: 0.7680 (tptp) REVERT: N 18 VAL cc_start: 0.8862 (p) cc_final: 0.8516 (m) REVERT: N 19 PHE cc_start: 0.8057 (m-80) cc_final: 0.7680 (t80) REVERT: N 45 MET cc_start: 0.8202 (ppp) cc_final: 0.7840 (ppp) REVERT: N 88 GLU cc_start: 0.5140 (OUTLIER) cc_final: 0.4132 (pm20) REVERT: O 15 HIS cc_start: 0.8484 (p-80) cc_final: 0.7395 (t70) REVERT: O 90 LEU cc_start: 0.4196 (OUTLIER) cc_final: 0.3480 (tt) REVERT: P 12 ARG cc_start: 0.7185 (ptp90) cc_final: 0.6800 (ptp90) REVERT: P 75 GLU cc_start: 0.8088 (tt0) cc_final: 0.7275 (tp30) REVERT: P 97 ARG cc_start: 0.8713 (ttm110) cc_final: 0.8128 (ttp80) REVERT: Q 37 TYR cc_start: 0.7627 (p90) cc_final: 0.7195 (p90) REVERT: Q 43 LYS cc_start: 0.8071 (mmtt) cc_final: 0.7812 (mmtt) REVERT: Q 50 LYS cc_start: 0.7625 (mttt) cc_final: 0.7331 (mttt) REVERT: Q 74 GLN cc_start: 0.9266 (OUTLIER) cc_final: 0.8838 (pp30) REVERT: R 16 ILE cc_start: 0.8999 (mm) cc_final: 0.8599 (mt) REVERT: R 18 LEU cc_start: 0.8510 (mt) cc_final: 0.8243 (mt) REVERT: R 69 ARG cc_start: 0.9160 (mmm-85) cc_final: 0.8925 (mmm-85) REVERT: S 75 LYS cc_start: 0.8370 (ptpt) cc_final: 0.8125 (pttt) REVERT: S 88 MET cc_start: 0.8722 (mmp) cc_final: 0.8301 (mmt) REVERT: S 91 GLU cc_start: 0.7457 (OUTLIER) cc_final: 0.6116 (mt-10) REVERT: T 53 ARG cc_start: 0.7991 (ttt90) cc_final: 0.7647 (ttm-80) REVERT: T 57 ARG cc_start: 0.8736 (ttt180) cc_final: 0.8382 (ttm170) REVERT: T 63 ARG cc_start: 0.8302 (tpt-90) cc_final: 0.8034 (tpp80) REVERT: T 76 ARG cc_start: 0.8854 (mtp-110) cc_final: 0.8649 (mtp85) REVERT: T 77 TYR cc_start: 0.8796 (t80) cc_final: 0.8045 (t80) REVERT: U 1 MET cc_start: 0.7618 (tpp) cc_final: 0.6882 (mmm) REVERT: U 2 VAL cc_start: 0.9198 (OUTLIER) cc_final: 0.8801 (m) REVERT: U 4 ILE cc_start: 0.9045 (mp) cc_final: 0.8444 (tp) REVERT: U 9 HIS cc_start: 0.7355 (m170) cc_final: 0.6795 (m170) REVERT: U 13 LYS cc_start: 0.8001 (mmtm) cc_final: 0.7704 (mmtm) REVERT: U 26 ASN cc_start: 0.8704 (t0) cc_final: 0.8180 (t0) REVERT: U 35 ARG cc_start: 0.8488 (ptm-80) cc_final: 0.7716 (ptm-80) REVERT: V 74 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8254 (tt) REVERT: V 76 ARG cc_start: 0.8418 (ptt90) cc_final: 0.7077 (ppt170) REVERT: W 11 ARG cc_start: 0.4433 (OUTLIER) cc_final: 0.3910 (ptt-90) REVERT: W 29 LYS cc_start: 0.8420 (mmtt) cc_final: 0.8183 (mmmt) REVERT: W 30 ASN cc_start: 0.8716 (m110) cc_final: 0.8495 (p0) REVERT: W 47 ARG cc_start: 0.7325 (mtt180) cc_final: 0.7007 (mtt180) REVERT: W 66 LEU cc_start: 0.8830 (mt) cc_final: 0.8540 (mp) REVERT: X 33 TRP cc_start: 0.8818 (m-90) cc_final: 0.8560 (m-90) REVERT: Y 4 LYS cc_start: 0.7784 (mmtm) cc_final: 0.7059 (mmtm) REVERT: Y 54 GLN cc_start: 0.7770 (tm-30) cc_final: 0.7516 (tm-30) REVERT: Y 63 LYS cc_start: 0.8537 (mmtp) cc_final: 0.8174 (mttt) REVERT: Z 46 ARG cc_start: 0.8030 (ptm160) cc_final: 0.7686 (ptm160) REVERT: Z 52 VAL cc_start: 0.7659 (p) cc_final: 0.7241 (m) REVERT: a 8 MET cc_start: 0.7047 (OUTLIER) cc_final: 0.6763 (tpt) outliers start: 373 outliers final: 320 residues processed: 1846 average time/residue: 1.3341 time to fit residues: 4227.4919 Evaluate side-chains 1991 residues out of total 4908 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1637 time to evaluate : 6.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 4 LYS Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 69 ASN Chi-restraints excluded: chain b residue 71 ASP Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 131 MET Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 166 ARG Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 186 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 204 LEU Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 251 THR Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 17 GLU Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 3 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 51 GLU Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 180 LEU Chi-restraints excluded: chain d residue 199 MET Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 82 TYR Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 29 ASN Chi-restraints excluded: chain f residue 33 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain f residue 161 VAL Chi-restraints excluded: chain f residue 168 VAL Chi-restraints excluded: chain g residue 6 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 5 LEU Chi-restraints excluded: chain h residue 55 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain i residue 12 VAL Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 17 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 105 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 116 ARG Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 100 PHE Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 46 ILE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 27 VAL 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 49 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 88 LYS Chi-restraints excluded: chain o residue 103 VAL Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 18 SER Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 88 ARG Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 91 ARG Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 32 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 64 VAL Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 51 LEU Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 78 GLU Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 95 ARG Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 37 ASP Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 39 ASN Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 80 ASP Chi-restraints excluded: chain u residue 92 VAL Chi-restraints excluded: chain u residue 100 GLU Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 61 LEU Chi-restraints excluded: chain v residue 66 ASP Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 26 SER Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 42 HIS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 22 ASN Chi-restraints excluded: chain x residue 43 LYS Chi-restraints excluded: chain x residue 51 SER Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 3 GLN Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 17 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain G residue 7 ASP Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 110 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 139 GLU Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain G residue 210 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 34 SER Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 31 CYS Chi-restraints excluded: chain I residue 48 SER Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 144 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain K residue 13 ASP 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 71 ILE Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain M residue 1 SER Chi-restraints excluded: chain M residue 26 MET Chi-restraints excluded: chain M residue 54 THR Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain N residue 30 ASN Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain N residue 112 ARG Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 6 ILE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 35 ARG Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 74 GLN Chi-restraints excluded: chain Q residue 106 VAL Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 99 GLN Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 13 VAL Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 91 GLU Chi-restraints excluded: chain T residue 86 LEU Chi-restraints excluded: chain U residue 2 VAL Chi-restraints excluded: chain U residue 20 VAL Chi-restraints excluded: chain U residue 23 ASP Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 11 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 27 PHE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 40 THR Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain W residue 11 ARG Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 49 LYS Chi-restraints excluded: chain W residue 58 ILE Chi-restraints excluded: chain X residue 15 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 8 MET Chi-restraints excluded: chain a residue 217 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 514 optimal weight: 5.9990 chunk 666 optimal weight: 10.0000 chunk 893 optimal weight: 10.0000 chunk 256 optimal weight: 10.0000 chunk 773 optimal weight: 10.0000 chunk 123 optimal weight: 0.2980 chunk 233 optimal weight: 0.8980 chunk 839 optimal weight: 50.0000 chunk 351 optimal weight: 4.9990 chunk 862 optimal weight: 10.0000 chunk 106 optimal weight: 20.0000 overall best weight: 4.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN c 49 GLN c 67 HIS ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 195 GLN g 145 ASN ** j 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 135 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 GLN p 11 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 ASN H 101 ASN ** I 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 ASN J 96 GLN ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.110220 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.088919 restraints weight = 471133.848| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.091246 restraints weight = 144540.991| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.092583 restraints weight = 71342.285| |-----------------------------------------------------------------------------| r_work (final): 0.3512 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3512 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3512 r_free = 0.3512 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3511 r_free = 0.3511 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3511 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.5556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 163208 Z= 0.241 Angle : 0.665 17.193 244189 Z= 0.339 Chirality : 0.037 0.422 31235 Planarity : 0.005 0.077 13083 Dihedral : 23.698 179.160 81769 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 22.79 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.12 % Favored : 89.78 % Rotamer: Outliers : 6.76 % Allowed : 31.38 % Favored : 61.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.10), residues: 5919 helix: -0.66 (0.11), residues: 1866 sheet: -1.93 (0.16), residues: 970 loop : -2.19 (0.11), residues: 3083 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP P 43 HIS 0.026 0.001 HIS Y 74 PHE 0.048 0.002 PHE H 129 TYR 0.025 0.002 TYR T 68 ARG 0.012 0.001 ARG K 86 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55401.53 seconds wall clock time: 960 minutes 56.40 seconds (57656.40 seconds total)