Starting phenix.real_space_refine on Fri Feb 23 05:46:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.02 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fyy_4328/02_2024/6fyy_4328_neut_updated.pdb" } resolution = 3.02 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= 0.000 sd= 0.037 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: 7 Type Number sf(0) Gaussians Zn 5 6.06 5 P 1894 5.49 5 Mg 117 5.21 5 S 169 5.16 5 C 58508 2.51 5 N 18685 2.21 5 O 24938 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 12": "OE1" <-> "OE2" Residue "A GLU 34": "OE1" <-> "OE2" Residue "A ARG 41": "NH1" <-> "NH2" Residue "A GLU 55": "OE1" <-> "OE2" Residue "A GLU 71": "OE1" <-> "OE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A GLU 135": "OE1" <-> "OE2" Residue "A GLU 208": "OE1" <-> "OE2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B GLU 39": "OE1" <-> "OE2" Residue "B GLU 77": "OE1" <-> "OE2" Residue "B GLU 90": "OE1" <-> "OE2" Residue "B GLU 170": "OE1" <-> "OE2" Residue "B GLU 175": "OE1" <-> "OE2" Residue "B GLU 191": "OE1" <-> "OE2" Residue "B GLU 196": "OE1" <-> "OE2" Residue "C GLU 60": "OE1" <-> "OE2" Residue "C GLU 70": "OE1" <-> "OE2" Residue "C GLU 125": "OE1" <-> "OE2" Residue "C ARG 131": "NH1" <-> "NH2" Residue "C GLU 199": "OE1" <-> "OE2" Residue "C GLU 213": "OE1" <-> "OE2" Residue "C GLU 236": "OE1" <-> "OE2" Residue "D GLU 23": "OE1" <-> "OE2" Residue "D ARG 27": "NH1" <-> "NH2" Residue "D GLU 28": "OE1" <-> "OE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D ARG 40": "NH1" <-> "NH2" Residue "D GLU 61": "OE1" <-> "OE2" Residue "D GLU 68": "OE1" <-> "OE2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D GLU 89": "OE1" <-> "OE2" Residue "D GLU 103": "OE1" <-> "OE2" Residue "D ARG 124": "NH1" <-> "NH2" Residue "D GLU 128": "OE1" <-> "OE2" Residue "D ARG 143": "NH1" <-> "NH2" Residue "D GLU 169": "OE1" <-> "OE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D GLU 213": "OE1" <-> "OE2" Residue "D GLU 215": "OE1" <-> "OE2" Residue "D GLU 219": "OE1" <-> "OE2" Residue "E GLU 40": "OE1" <-> "OE2" Residue "E ARG 59": "NH1" <-> "NH2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "E GLU 93": "OE1" <-> "OE2" Residue "E GLU 117": "OE1" <-> "OE2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E GLU 202": "OE1" <-> "OE2" Residue "E GLU 230": "OE1" <-> "OE2" Residue "E GLU 251": "OE1" <-> "OE2" Residue "F GLU 26": "OE1" <-> "OE2" Residue "F GLU 34": "OE1" <-> "OE2" Residue "F GLU 41": "OE1" <-> "OE2" Residue "F GLU 51": "OE1" <-> "OE2" Residue "F GLU 54": "OE1" <-> "OE2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F ARG 158": "NH1" <-> "NH2" Residue "F GLU 183": "OE1" <-> "OE2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F GLU 199": "OE1" <-> "OE2" Residue "F GLU 218": "OE1" <-> "OE2" Residue "F ARG 221": "NH1" <-> "NH2" Residue "F ARG 227": "NH1" <-> "NH2" Residue "G GLU 17": "OE1" <-> "OE2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 35": "OE1" <-> "OE2" Residue "G GLU 44": "OE1" <-> "OE2" Residue "G GLU 91": "OE1" <-> "OE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G GLU 120": "OE1" <-> "OE2" Residue "G GLU 150": "OE1" <-> "OE2" Residue "G GLU 161": "OE1" <-> "OE2" Residue "G GLU 203": "OE1" <-> "OE2" Residue "G GLU 207": "OE1" <-> "OE2" Residue "G GLU 222": "OE1" <-> "OE2" Residue "G GLU 225": "OE1" <-> "OE2" Residue "H GLU 15": "OE1" <-> "OE2" Residue "H GLU 28": "OE1" <-> "OE2" Residue "H GLU 33": "OE1" <-> "OE2" Residue "H GLU 48": "OE1" <-> "OE2" Residue "H GLU 50": "OE1" <-> "OE2" Residue "H GLU 82": "OE1" <-> "OE2" Residue "H ARG 107": "NH1" <-> "NH2" Residue "H GLU 134": "OE1" <-> "OE2" Residue "H GLU 184": "OE1" <-> "OE2" Residue "I ARG 74": "NH1" <-> "NH2" Residue "I ARG 92": "NH1" <-> "NH2" Residue "I GLU 141": "OE1" <-> "OE2" Residue "I GLU 150": "OE1" <-> "OE2" Residue "I GLU 186": "OE1" <-> "OE2" Residue "J ARG 6": "NH1" <-> "NH2" Residue "J GLU 20": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J ARG 69": "NH1" <-> "NH2" Residue "J ARG 82": "NH1" <-> "NH2" Residue "J GLU 88": "OE1" <-> "OE2" Residue "J PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 171": "NH1" <-> "NH2" Residue "J ARG 176": "NH1" <-> "NH2" Residue "J GLU 183": "OE1" <-> "OE2" Residue "K GLU 6": "OE1" <-> "OE2" Residue "K GLU 18": "OE1" <-> "OE2" Residue "K ARG 77": "NH1" <-> "NH2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "L GLU 10": "OE1" <-> "OE2" Residue "L PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 50": "OE1" <-> "OE2" Residue "L GLU 101": "OE1" <-> "OE2" Residue "M GLU 18": "OE1" <-> "OE2" Residue "M GLU 40": "OE1" <-> "OE2" Residue "M GLU 49": "OE1" <-> "OE2" Residue "M GLU 57": "OE1" <-> "OE2" Residue "M GLU 61": "OE1" <-> "OE2" Residue "N GLU 83": "OE1" <-> "OE2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "N GLU 142": "OE1" <-> "OE2" Residue "O GLU 37": "OE1" <-> "OE2" Residue "O GLU 116": "OE1" <-> "OE2" Residue "P GLU 51": "OE1" <-> "OE2" Residue "P GLU 69": "OE1" <-> "OE2" Residue "P GLU 71": "OE1" <-> "OE2" Residue "P GLU 106": "OE1" <-> "OE2" Residue "P ARG 108": "NH1" <-> "NH2" Residue "P GLU 110": "OE1" <-> "OE2" Residue "P GLU 118": "OE1" <-> "OE2" Residue "Q GLU 50": "OE1" <-> "OE2" Residue "R ARG 3": "NH1" <-> "NH2" Residue "R GLU 37": "OE1" <-> "OE2" Residue "R ARG 128": "NH1" <-> "NH2" Residue "S GLU 7": "OE1" <-> "OE2" Residue "S ARG 16": "NH1" <-> "NH2" Residue "S GLU 64": "OE1" <-> "OE2" Residue "S GLU 65": "OE1" <-> "OE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S ARG 143": "NH1" <-> "NH2" Residue "S ARG 144": "NH1" <-> "NH2" Residue "T GLU 29": "OE1" <-> "OE2" Residue "T GLU 141": "OE1" <-> "OE2" Residue "T GLU 144": "OE1" <-> "OE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "U GLU 35": "OE1" <-> "OE2" Residue "U GLU 46": "OE1" <-> "OE2" Residue "U GLU 74": "OE1" <-> "OE2" Residue "U TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 109": "OE1" <-> "OE2" Residue "U GLU 115": "OE1" <-> "OE2" Residue "V GLU 2": "OE1" <-> "OE2" Residue "V GLU 41": "OE1" <-> "OE2" Residue "V GLU 42": "OE1" <-> "OE2" Residue "V ARG 62": "NH1" <-> "NH2" Residue "V GLU 64": "OE1" <-> "OE2" Residue "W ARG 23": "NH1" <-> "NH2" Residue "W GLU 51": "OE1" <-> "OE2" Residue "W GLU 87": "OE1" <-> "OE2" Residue "W ARG 97": "NH1" <-> "NH2" Residue "X GLU 26": "OE1" <-> "OE2" Residue "X GLU 98": "OE1" <-> "OE2" Residue "X GLU 138": "OE1" <-> "OE2" Residue "Y ARG 8": "NH1" <-> "NH2" Residue "Y GLU 39": "OE1" <-> "OE2" Residue "Y GLU 46": "OE1" <-> "OE2" Residue "Y GLU 86": "OE1" <-> "OE2" Residue "Y ARG 131": "NH1" <-> "NH2" Residue "Z ARG 68": "NH1" <-> "NH2" Residue "Z ARG 81": "NH1" <-> "NH2" Residue "a ARG 51": "NH1" <-> "NH2" Residue "a GLU 61": "OE1" <-> "OE2" Residue "a ARG 82": "NH1" <-> "NH2" Residue "a ARG 89": "NH1" <-> "NH2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "b GLU 75": "OE1" <-> "OE2" Residue "c GLU 34": "OE1" <-> "OE2" Residue "c GLU 50": "OE1" <-> "OE2" Residue "c ARG 64": "NH1" <-> "NH2" Residue "c ARG 65": "NH1" <-> "NH2" Residue "d GLU 4": "OE1" <-> "OE2" Residue "d ARG 32": "NH1" <-> "NH2" Residue "e GLU 22": "OE1" <-> "OE2" Residue "e ARG 54": "NH1" <-> "NH2" Residue "f ARG 80": "NH1" <-> "NH2" Residue "f GLU 111": "OE1" <-> "OE2" Residue "g ARG 47": "NH1" <-> "NH2" Residue "g GLU 50": "OE1" <-> "OE2" Residue "g GLU 52": "OE1" <-> "OE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "g PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 280": "OE1" <-> "OE2" Residue "h ARG 15": "NH1" <-> "NH2" Residue "h ARG 17": "NH1" <-> "NH2" Residue "h ARG 18": "NH1" <-> "NH2" Residue "h ARG 21": "NH1" <-> "NH2" Residue "i ARG 13": "NH1" <-> "NH2" Residue "i ARG 14": "NH1" <-> "NH2" Residue "i GLU 31": "OE1" <-> "OE2" Residue "i GLU 34": "OE1" <-> "OE2" Residue "i ARG 62": "NH1" <-> "NH2" Residue "i GLU 99": "OE1" <-> "OE2" Residue "j GLU 10": "OE1" <-> "OE2" Residue "j GLU 15": "OE1" <-> "OE2" Residue "j GLU 29": "OE1" <-> "OE2" Residue "j GLU 43": "OE1" <-> "OE2" Residue "j ARG 53": "NH1" <-> "NH2" Residue "j ARG 64": "NH1" <-> "NH2" Residue "j ARG 88": "NH1" <-> "NH2" Residue "j GLU 93": "OE1" <-> "OE2" Residue "j GLU 100": "OE1" <-> "OE2" Residue "j GLU 117": "OE1" <-> "OE2" Residue "j GLU 125": "OE1" <-> "OE2" Residue "j GLU 152": "OE1" <-> "OE2" Residue "j GLU 159": "OE1" <-> "OE2" Residue "j GLU 168": "OE1" <-> "OE2" Residue "j GLU 209": "OE1" <-> "OE2" Residue "k GLU 222": "OE1" <-> "OE2" Residue "k GLU 231": "OE1" <-> "OE2" Residue "k GLU 383": "OE1" <-> "OE2" Residue "k GLU 494": "OE1" <-> "OE2" Residue "k GLU 506": "OE1" <-> "OE2" Residue "l GLU 189": "OE1" <-> "OE2" Residue "l GLU 249": "OE1" <-> "OE2" Residue "m ARG 7": "NH1" <-> "NH2" Residue "m ARG 28": "NH1" <-> "NH2" Residue "o GLU 9": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o GLU 176": "OE1" <-> "OE2" Residue "o TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 284": "OE1" <-> "OE2" Residue "o GLU 365": "OE1" <-> "OE2" Residue "o GLU 372": "OE1" <-> "OE2" Residue "o GLU 386": "OE1" <-> "OE2" Residue "o GLU 392": "OE1" <-> "OE2" Residue "p GLU 118": "OE1" <-> "OE2" Residue "p GLU 130": "OE1" <-> "OE2" Residue "p ARG 154": "NH1" <-> "NH2" Residue "p GLU 295": "OE1" <-> "OE2" Residue "p TYR 405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 445": "OE1" <-> "OE2" Residue "q PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 561": "OE1" <-> "OE2" Residue "q TYR 637": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 762": "OE1" <-> "OE2" Residue "r GLU 91": "OE1" <-> "OE2" Residue "s GLU 100": "OE1" <-> "OE2" Residue "s GLU 141": "OE1" <-> "OE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 104316 Number of models: 1 Model: "" Number of chains: 54 Chain: "1" Number of atoms: 1639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 1639 Unusual residues: {'RIA': 1} Classifications: {'RNA': 74, 'undetermined': 1} Modifications used: {'p5*END': 1, 'rna2p': 3, 'rna2p_pur': 7, 'rna2p_pyr': 2, 'rna3p': 7, 'rna3p_pur': 27, 'rna3p_pyr': 28} Link IDs: {'rna2p': 11, 'rna3p': 61, None: 2} Not linked: pdbres=" G 1 63 " pdbres="RIA 1 64 " Not linked: pdbres="RIA 1 64 " pdbres=" G 1 65 " Chain breaks: 1 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 11 Chain: "2" Number of atoms: 37812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1780, 37812 Classifications: {'RNA': 1780} Modifications used: {'rna2p_pur': 145, 'rna2p_pyr': 147, 'rna3p': 12, 'rna3p_pur': 788, 'rna3p_pyr': 688} Link IDs: {'rna2p': 292, 'rna3p': 1487} Chain breaks: 2 Unresolved non-hydrogen bonds: 165 Unresolved non-hydrogen angles: 272 Unresolved non-hydrogen dihedrals: 165 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {' G%rna3p_pur:plan2': 5, ' C%rna3p_pyr:plan': 4, ' A%rna3p_pur:plan2': 4, ' U%rna3p_pyr:plan': 1, ' C%rna3p_pyr:plan2': 4, ' G%rna3p_pur:plan': 5, ' A%rna3p_pur:plan': 4} Unresolved non-hydrogen planarities: 161 Chain: "3" Number of atoms: 719 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 31, 639 Classifications: {'RNA': 31} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 3, 'rna3p_pur': 7, 'rna3p_pyr': 19} Link IDs: {'rna2p': 5, 'rna3p': 25} Conformer: "B" Number of residues, atoms: 31, 639 Classifications: {'RNA': 31} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 3, 'rna3p_pur': 7, 'rna3p_pyr': 19} Link IDs: {'rna2p': 5, 'rna3p': 25} bond proxies already assigned to first conformer: 621 Chain: "A" Number of atoms: 1702 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1702 Classifications: {'peptide': 219} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 16, 'TRANS': 202} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3} Unresolved non-hydrogen planarities: 12 Chain: "B" Number of atoms: 1797 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1797 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 5, 'TRANS': 219} Chain breaks: 2 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1, 'AYA:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "C" Number of atoms: 1648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1648 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 12, 'TRANS': 207} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "D" Number of atoms: 1774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1774 Classifications: {'peptide': 227} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 217} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 2078 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2078 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 13, 'TRANS': 246} Chain: "F" Number of atoms: 1609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1609 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "G" Number of atoms: 1832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1832 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 220} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'ARG:plan': 3} Unresolved non-hydrogen planarities: 15 Chain: "H" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1483 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 9, 'TRANS': 174} Chain: "I" Number of atoms: 1489 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1489 Classifications: {'peptide': 188} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 183} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "J" Number of atoms: 1471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1471 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 7, 'TRANS': 174} Chain: "K" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 809 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "L" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1248 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Chain: "M" Number of atoms: 885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 885 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 1, 'TRANS': 115} Chain breaks: 1 Chain: "N" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1195 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 7, 'TRANS': 143} Chain: "O" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 955 Classifications: {'peptide': 129} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "P" Number of atoms: 923 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 923 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 108} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "Q" Number of atoms: 1105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1105 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "R" Number of atoms: 1033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 1033 Classifications: {'peptide': 130} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 4, 'TRANS': 125} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "S" Number of atoms: 1189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1189 Classifications: {'peptide': 145} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 142} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 1110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1110 Classifications: {'peptide': 143} Link IDs: {'PTRANS': 6, 'TRANS': 136} Chain: "U" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 845 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "V" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 687 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 2, 'TRANS': 84} Chain: "W" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1021 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 3, 'TRANS': 125} Chain: "X" Number of atoms: 1119 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1119 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "Y" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 3, 'TRANS': 130} Chain: "Z" Number of atoms: 594 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 594 Classifications: {'peptide': 78} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 2, 'TRANS': 75} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 30 Planarities with less than four sites: {'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "a" Number of atoms: 812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 812 Classifications: {'peptide': 103} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 96} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 14 Chain: "b" Number of atoms: 609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 609 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "c" Number of atoms: 499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 499 Classifications: {'peptide': 64} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "d" Number of atoms: 461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 461 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 1, 'TRANS': 53} Chain: "e" Number of atoms: 472 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 472 Classifications: {'peptide': 60} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 54} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "f" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 584 Classifications: {'peptide': 74} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 3, 'TRANS': 70} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 7 Chain: "g" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2469 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 8, 'TRANS': 311} Chain breaks: 2 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 14 Chain: "h" Number of atoms: 233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 233 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "i" Number of atoms: 958 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 958 Classifications: {'peptide': 121} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 118} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "j" Number of atoms: 2006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 2006 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 6, 'TRANS': 242} Chain breaks: 2 Chain: "k" Number of atoms: 3034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3034 Classifications: {'peptide': 396} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 375} Chain breaks: 3 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "l" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1036 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 5, 'TRANS': 122} Chain breaks: 3 Chain: "m" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1140 Classifications: {'peptide': 147} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 10, 'TRANS': 136} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "o" Number of atoms: 4070 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4070 Classifications: {'peptide': 529} Incomplete info: {'truncation_to_alanine': 56} Link IDs: {'PTRANS': 19, 'TRANS': 509} Chain breaks: 4 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 216 Unresolved non-hydrogen angles: 263 Unresolved non-hydrogen dihedrals: 177 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 12, 'ARG:plan': 11, 'ASN:plan1': 1, 'GLN:plan1': 3} Unresolved non-hydrogen planarities: 125 Chain: "p" Number of atoms: 5114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 5114 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 34, 'TRANS': 612} Chain breaks: 4 Unresolved non-hydrogen bonds: 144 Unresolved non-hydrogen angles: 180 Unresolved non-hydrogen dihedrals: 122 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 4, 'TRP:plan': 1, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 106 Chain: "q" Number of atoms: 4827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 621, 4827 Classifications: {'peptide': 621} Incomplete info: {'truncation_to_alanine': 77} Link IDs: {'PTRANS': 17, 'TRANS': 603} Chain breaks: 8 Unresolved non-hydrogen bonds: 154 Unresolved non-hydrogen angles: 231 Unresolved non-hydrogen dihedrals: 77 Planarities with less than four sites: {'UNK:plan-1': 77} Unresolved non-hydrogen planarities: 77 Chain: "r" Number of atoms: 392 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 392 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 2, 'TRANS': 46} Chain: "s" Number of atoms: 2606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 330, 2606 Classifications: {'peptide': 330} Link IDs: {'PTRANS': 11, 'TRANS': 318} Chain breaks: 1 Chain: "2" Number of atoms: 116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 116 Unusual residues: {' MG': 116} Classifications: {'undetermined': 116} Link IDs: {None: 115} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "k" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 41 Unusual residues: {' MG': 1, 'GCP': 1} Classifications: {'peptide': 1, 'undetermined': 2} Link IDs: {None: 2} Chain: "l" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 73004 SG CYS a 23 156.089 97.522 146.141 1.00 54.13 S ATOM 73025 SG CYS a 26 158.613 97.892 143.309 1.00 55.37 S ATOM 73407 SG CYS a 74 155.431 99.470 143.078 1.00 45.56 S ATOM 73427 SG CYS a 77 155.768 95.810 142.673 1.00 48.38 S ATOM 74085 SG CYS b 59 140.147 136.192 203.611 1.00150.17 S ATOM 76059 SG CYS f 121 128.835 74.241 31.117 1.00174.10 S ATOM 76194 SG CYS f 139 130.722 75.787 33.653 1.00124.38 S ATOM 76213 SG CYS f 142 129.537 73.083 35.741 1.00133.92 S ATOM 85931 SG CYS l 259 215.927 94.494 88.203 1.00252.01 S Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" P A C 3 15 " occ=0.20 ... (38 atoms not shown) pdb=" C6 B C 3 15 " occ=0.80 residue: pdb=" P A U 3 16 " occ=0.20 ... (38 atoms not shown) pdb=" C6 B U 3 16 " occ=0.80 residue: pdb=" P A C 3 17 " occ=0.20 ... (38 atoms not shown) pdb=" C6 B C 3 17 " occ=0.80 residue: pdb=" P A U 3 18 " occ=0.20 ... (38 atoms not shown) pdb=" C6 B U 3 18 " occ=0.80 Time building chain proxies: 41.35, per 1000 atoms: 0.40 Number of scatterers: 104316 At special positions: 0 Unit cell: (269.34, 261.3, 266.66, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 5 29.99 S 169 16.00 P 1894 15.00 Mg 117 11.99 O 24938 8.00 N 18685 7.00 C 58508 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 Atom "ATOM 39498 O4'A U 3 16 .*. O " rejected from bonding due to valence issues. Atom "ATOM 39498 O4'A U 3 16 .*. O " rejected from bonding due to valence issues. Atom "ATOM 39498 O4'A U 3 16 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 42.07 Conformation dependent library (CDL) restraints added in 9.9 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN a 500 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 26 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 77 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 23 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 74 " pdb=" ZN b 101 " pdb="ZN ZN b 101 " - pdb=" SG CYS b 59 " pdb=" ZN f 501 " pdb="ZN ZN f 501 " - pdb=" SG CYS f 142 " pdb="ZN ZN f 501 " - pdb=" SG CYS f 121 " pdb="ZN ZN f 501 " - pdb=" SG CYS f 139 " pdb=" ZN l 301 " pdb="ZN ZN l 301 " - pdb=" SG CYS l 259 " Number of angles added : 6 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15290 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: 243 helices and 96 sheets defined 40.2% alpha, 18.9% beta 526 base pairs and 940 stacking pairs defined. Time for finding SS restraints: 62.51 Creating SS restraints... Processing helix chain 'A' and resid 10 through 21 Processing helix chain 'A' and resid 49 through 68 Proline residue: A 68 - end of helix Processing helix chain 'A' and resid 79 through 93 removed outlier: 4.016A pdb=" N GLN A 83 " --> pdb=" O ARG A 79 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ARG A 84 " --> pdb=" O THR A 80 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ALA A 85 " --> pdb=" O TYR A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 130 Processing helix chain 'A' and resid 131 through 140 Processing helix chain 'A' and resid 166 through 186 removed outlier: 5.627A pdb=" N ILE A 170 " --> pdb=" O GLY A 166 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY A 171 " --> pdb=" O LYS A 167 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 204 removed outlier: 4.619A pdb=" N TYR A 202 " --> pdb=" O MET A 198 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N PHE A 203 " --> pdb=" O PRO A 199 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N TYR A 204 " --> pdb=" O ASP A 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 198 through 204' Processing helix chain 'A' and resid 206 through 220 removed outlier: 4.582A pdb=" N ILE A 210 " --> pdb=" O ASN A 206 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N VAL A 220 " --> pdb=" O GLU A 216 " (cutoff:3.500A) Processing helix chain 'A' and resid 69 through 74 removed outlier: 3.558A pdb=" N VAL A 73 " --> pdb=" O PRO A 70 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL A 74 " --> pdb=" O GLU A 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 28 removed outlier: 4.114A pdb=" N ARG B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LYS B 27 " --> pdb=" O PRO B 23 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N GLU B 28 " --> pdb=" O PHE B 24 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 22 through 28' Processing helix chain 'B' and resid 56 through 63 removed outlier: 5.178A pdb=" N GLY B 63 " --> pdb=" O ASP B 59 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 75 removed outlier: 3.709A pdb=" N LEU B 73 " --> pdb=" O CYS B 69 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 81 removed outlier: 4.555A pdb=" N SER B 80 " --> pdb=" O SER B 76 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N PHE B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 76 through 81' Processing helix chain 'B' and resid 106 through 115 removed outlier: 4.690A pdb=" N ARG B 115 " --> pdb=" O ARG B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 157 through 179 removed outlier: 3.624A pdb=" N ASN B 178 " --> pdb=" O ARG B 174 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N SER B 179 " --> pdb=" O GLU B 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 191 Proline residue: B 190 - end of helix Processing helix chain 'B' and resid 192 through 203 removed outlier: 4.838A pdb=" N ASP B 203 " --> pdb=" O ASN B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 224 through 233 removed outlier: 4.779A pdb=" N GLY B 233 " --> pdb=" O LEU B 229 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 53 Processing helix chain 'C' and resid 57 through 65 removed outlier: 3.979A pdb=" N ILE C 61 " --> pdb=" O SER C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 79 removed outlier: 4.315A pdb=" N ILE C 74 " --> pdb=" O GLU C 70 " (cutoff:3.500A) Proline residue: C 79 - end of helix Processing helix chain 'C' and resid 125 through 141 Processing helix chain 'C' and resid 186 through 197 Processing helix chain 'C' and resid 211 through 229 removed outlier: 4.249A pdb=" N TYR C 227 " --> pdb=" O ILE C 223 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLY C 228 " --> pdb=" O GLY C 224 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE C 229 " --> pdb=" O ASN C 225 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 236 removed outlier: 3.751A pdb=" N TRP C 235 " --> pdb=" O THR C 231 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N GLU C 236 " --> pdb=" O PRO C 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 231 through 236' Processing helix chain 'C' and resid 243 through 249 removed outlier: 3.594A pdb=" N ALA C 249 " --> pdb=" O MET C 245 " (cutoff:3.500A) Processing helix chain 'D' and resid 6 through 29 Processing helix chain 'D' and resid 54 through 60 Processing helix chain 'D' and resid 63 through 78 removed outlier: 3.945A pdb=" N ASN D 67 " --> pdb=" O GLY D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 98 removed outlier: 3.712A pdb=" N SER D 97 " --> pdb=" O ASP D 93 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ALA D 98 " --> pdb=" O ARG D 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 93 through 98' Processing helix chain 'D' and resid 99 through 112 Processing helix chain 'D' and resid 114 through 130 Processing helix chain 'D' and resid 161 through 167 removed outlier: 4.516A pdb=" N ASN D 165 " --> pdb=" O GLY D 161 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 15 Proline residue: E 15 - end of helix Processing helix chain 'E' and resid 43 through 50 Processing helix chain 'E' and resid 57 through 68 removed outlier: 3.813A pdb=" N ARG E 68 " --> pdb=" O ILE E 64 " (cutoff:3.500A) Processing helix chain 'E' and resid 115 through 122 removed outlier: 4.645A pdb=" N TYR E 121 " --> pdb=" O GLU E 117 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N LYS E 122 " --> pdb=" O GLU E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 221 through 226 removed outlier: 5.395A pdb=" N PHE E 226 " --> pdb=" O LEU E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 259 removed outlier: 4.119A pdb=" N HIS E 259 " --> pdb=" O ARG E 255 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 37 Processing helix chain 'F' and resid 49 through 54 removed outlier: 4.869A pdb=" N VAL F 53 " --> pdb=" O SER F 49 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N GLU F 54 " --> pdb=" O PHE F 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 49 through 54' Processing helix chain 'F' and resid 84 through 90 removed outlier: 4.345A pdb=" N GLN F 88 " --> pdb=" O PHE F 84 " (cutoff:3.500A) Proline residue: F 90 - end of helix Processing helix chain 'F' and resid 91 through 101 removed outlier: 4.939A pdb=" N MET F 101 " --> pdb=" O ASN F 97 " (cutoff:3.500A) Processing helix chain 'F' and resid 108 through 127 removed outlier: 4.248A pdb=" N THR F 127 " --> pdb=" O ILE F 123 " (cutoff:3.500A) Processing helix chain 'F' and resid 130 through 143 removed outlier: 3.534A pdb=" N GLY F 143 " --> pdb=" O ILE F 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 186 Processing helix chain 'F' and resid 191 through 206 removed outlier: 3.779A pdb=" N GLY F 206 " --> pdb=" O ASN F 202 " (cutoff:3.500A) Processing helix chain 'F' and resid 210 through 227 Processing helix chain 'G' and resid 20 through 29 removed outlier: 3.946A pdb=" N VAL G 24 " --> pdb=" O ASP G 20 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N VAL G 26 " --> pdb=" O HIS G 22 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N PHE G 27 " --> pdb=" O ARG G 23 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TYR G 28 " --> pdb=" O VAL G 24 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N ASP G 29 " --> pdb=" O ARG G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 137 through 146 Processing helix chain 'G' and resid 152 through 157 removed outlier: 5.150A pdb=" N TYR G 156 " --> pdb=" O ASP G 152 " (cutoff:3.500A) Processing helix chain 'G' and resid 180 through 230 Processing helix chain 'H' and resid 4 through 10 removed outlier: 4.052A pdb=" N ILE H 8 " --> pdb=" O PRO H 4 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU H 9 " --> pdb=" O GLN H 5 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER H 10 " --> pdb=" O ALA H 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4 through 10' Processing helix chain 'H' and resid 14 through 31 removed outlier: 3.569A pdb=" N ASN H 30 " --> pdb=" O ASP H 26 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N SER H 31 " --> pdb=" O LEU H 27 " (cutoff:3.500A) Processing helix chain 'H' and resid 35 through 41 removed outlier: 5.841A pdb=" N ARG H 39 " --> pdb=" O LYS H 35 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA H 40 " --> pdb=" O ALA H 36 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N LEU H 41 " --> pdb=" O ASP H 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 35 through 41' Processing helix chain 'H' and resid 63 through 74 removed outlier: 6.867A pdb=" N LEU H 67 " --> pdb=" O PRO H 63 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N ALA H 68 " --> pdb=" O VAL H 64 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ALA H 69 " --> pdb=" O PRO H 65 " (cutoff:3.500A) Processing helix chain 'H' and resid 75 through 86 removed outlier: 3.678A pdb=" N GLN H 86 " --> pdb=" O GLU H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 118 removed outlier: 3.675A pdb=" N THR H 117 " --> pdb=" O PRO H 113 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N LEU H 118 " --> pdb=" O ARG H 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 113 through 118' Processing helix chain 'H' and resid 119 through 131 removed outlier: 3.841A pdb=" N PHE H 131 " --> pdb=" O GLU H 127 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 177 removed outlier: 4.660A pdb=" N SER H 168 " --> pdb=" O ASN H 164 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 11 removed outlier: 4.953A pdb=" N LYS I 10 " --> pdb=" O ASP I 6 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N ARG I 11 " --> pdb=" O SER I 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 6 through 11' Processing helix chain 'I' and resid 87 through 94 removed outlier: 3.680A pdb=" N VAL I 91 " --> pdb=" O ASN I 87 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 117 Processing helix chain 'I' and resid 137 through 148 removed outlier: 3.711A pdb=" N GLU I 141 " --> pdb=" O SER I 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 154 through 164 removed outlier: 3.526A pdb=" N ASP I 158 " --> pdb=" O GLU I 154 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 201 removed outlier: 3.603A pdb=" N ALA I 191 " --> pdb=" O GLY I 187 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 35 Processing helix chain 'J' and resid 38 through 63 removed outlier: 4.147A pdb=" N ILE J 42 " --> pdb=" O ASN J 38 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ASP J 63 " --> pdb=" O LEU J 59 " (cutoff:3.500A) Processing helix chain 'J' and resid 66 through 84 removed outlier: 3.627A pdb=" N ASN J 74 " --> pdb=" O LEU J 70 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 99 removed outlier: 6.459A pdb=" N VAL J 96 " --> pdb=" O LYS J 92 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU J 97 " --> pdb=" O LEU J 93 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA J 98 " --> pdb=" O ASP J 94 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LEU J 99 " --> pdb=" O TYR J 95 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 92 through 99' Processing helix chain 'J' and resid 100 through 109 removed outlier: 4.171A pdb=" N PHE J 104 " --> pdb=" O LYS J 100 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N LEU J 109 " --> pdb=" O LEU J 105 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 117 removed outlier: 3.695A pdb=" N GLY J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 121 through 132 Processing helix chain 'J' and resid 149 through 154 removed outlier: 4.769A pdb=" N LYS J 154 " --> pdb=" O LEU J 150 " (cutoff:3.500A) Processing helix chain 'J' and resid 170 through 183 removed outlier: 4.644A pdb=" N ARG J 174 " --> pdb=" O GLY J 170 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU J 183 " --> pdb=" O ALA J 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 4 through 19 Processing helix chain 'K' and resid 38 through 53 Processing helix chain 'K' and resid 69 through 81 Processing helix chain 'K' and resid 88 through 93 removed outlier: 3.759A pdb=" N LEU K 92 " --> pdb=" O PRO K 88 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N ALA K 93 " --> pdb=" O ALA K 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 88 through 93' Processing helix chain 'L' and resid 45 through 51 Processing helix chain 'M' and resid 18 through 32 removed outlier: 4.512A pdb=" N LYS M 22 " --> pdb=" O GLU M 18 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N VAL M 23 " --> pdb=" O ASP M 19 " (cutoff:3.500A) Processing helix chain 'M' and resid 37 through 48 removed outlier: 5.819A pdb=" N SER M 41 " --> pdb=" O GLY M 37 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY M 48 " --> pdb=" O ALA M 44 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 74 Processing helix chain 'M' and resid 84 through 93 Processing helix chain 'M' and resid 123 through 132 removed outlier: 4.242A pdb=" N LEU M 127 " --> pdb=" O GLU M 123 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LEU M 128 " --> pdb=" O ARG M 124 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 44 Processing helix chain 'N' and resid 46 through 57 Processing helix chain 'N' and resid 62 through 67 Processing helix chain 'N' and resid 70 through 79 Processing helix chain 'N' and resid 85 through 106 Processing helix chain 'N' and resid 108 through 133 Processing helix chain 'N' and resid 143 through 151 Processing helix chain 'O' and resid 43 through 49 removed outlier: 4.228A pdb=" N LYS O 47 " --> pdb=" O THR O 43 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL O 48 " --> pdb=" O GLY O 44 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N LYS O 49 " --> pdb=" O GLY O 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 43 through 49' Processing helix chain 'O' and resid 50 through 55 removed outlier: 6.925A pdb=" N GLU O 54 " --> pdb=" O ALA O 50 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N SER O 55 " --> pdb=" O ASP O 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 50 through 55' Processing helix chain 'O' and resid 56 through 75 Processing helix chain 'O' and resid 95 through 109 removed outlier: 4.564A pdb=" N GLN O 99 " --> pdb=" O GLY O 95 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ALA O 100 " --> pdb=" O PRO O 96 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N GLY O 109 " --> pdb=" O LEU O 105 " (cutoff:3.500A) Processing helix chain 'P' and resid 21 through 28 removed outlier: 3.951A pdb=" N GLU P 27 " --> pdb=" O GLU P 23 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N MET P 28 " --> pdb=" O LYS P 24 " (cutoff:3.500A) Processing helix chain 'P' and resid 29 through 37 Processing helix chain 'P' and resid 38 through 48 removed outlier: 3.928A pdb=" N GLY P 48 " --> pdb=" O LYS P 44 " (cutoff:3.500A) Processing helix chain 'P' and resid 50 through 67 removed outlier: 4.129A pdb=" N ALA P 54 " --> pdb=" O SER P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 115 through 121 removed outlier: 4.426A pdb=" N PHE P 119 " --> pdb=" O TYR P 115 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER P 120 " --> pdb=" O LEU P 116 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ILE P 121 " --> pdb=" O GLY P 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 115 through 121' Processing helix chain 'Q' and resid 41 through 56 removed outlier: 5.613A pdb=" N ARG Q 45 " --> pdb=" O PRO Q 41 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N PHE Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LYS Q 47 " --> pdb=" O ILE Q 43 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL Q 48 " --> pdb=" O LEU Q 44 " (cutoff:3.500A) Proline residue: Q 51 - end of helix Processing helix chain 'Q' and resid 74 through 96 Processing helix chain 'Q' and resid 98 through 113 removed outlier: 3.733A pdb=" N TYR Q 112 " --> pdb=" O ALA Q 108 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASP Q 113 " --> pdb=" O PHE Q 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 6 through 20 Processing helix chain 'R' and resid 27 through 38 removed outlier: 3.597A pdb=" N ASN R 31 " --> pdb=" O ASP R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 64 Processing helix chain 'R' and resid 71 through 85 removed outlier: 5.687A pdb=" N VAL R 85 " --> pdb=" O LYS R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 103 through 114 Processing helix chain 'S' and resid 27 through 36 removed outlier: 3.589A pdb=" N THR S 34 " --> pdb=" O TYR S 30 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE S 35 " --> pdb=" O ALA S 31 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N ARG S 36 " --> pdb=" O LEU S 32 " (cutoff:3.500A) Processing helix chain 'S' and resid 39 through 51 Processing helix chain 'S' and resid 62 through 76 Proline residue: S 76 - end of helix Processing helix chain 'S' and resid 102 through 120 removed outlier: 3.874A pdb=" N GLU S 106 " --> pdb=" O ALA S 102 " (cutoff:3.500A) Processing helix chain 'S' and resid 121 through 130 Processing helix chain 'T' and resid 5 through 10 removed outlier: 4.040A pdb=" N VAL T 9 " --> pdb=" O SER T 5 " (cutoff:3.500A) Proline residue: T 10 - end of helix No H-bonds generated for 'chain 'T' and resid 5 through 10' Processing helix chain 'T' and resid 11 through 26 removed outlier: 4.848A pdb=" N GLY T 26 " --> pdb=" O LEU T 22 " (cutoff:3.500A) Processing helix chain 'T' and resid 52 through 69 removed outlier: 4.702A pdb=" N LYS T 69 " --> pdb=" O ILE T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 72 through 81 removed outlier: 4.518A pdb=" N GLY T 81 " --> pdb=" O ASN T 77 " (cutoff:3.500A) Processing helix chain 'T' and resid 97 through 112 removed outlier: 3.643A pdb=" N ASN T 101 " --> pdb=" O SER T 97 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 144 Processing helix chain 'U' and resid 30 through 49 removed outlier: 3.948A pdb=" N LEU U 34 " --> pdb=" O LYS U 30 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 107 removed outlier: 5.828A pdb=" N VAL U 100 " --> pdb=" O PRO U 96 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N THR U 107 " --> pdb=" O ILE U 103 " (cutoff:3.500A) Processing helix chain 'V' and resid 56 through 63 removed outlier: 3.552A pdb=" N ARG V 60 " --> pdb=" O SER V 56 " (cutoff:3.500A) Processing helix chain 'V' and resid 64 through 77 Processing helix chain 'W' and resid 5 through 21 Processing helix chain 'W' and resid 31 through 45 Processing helix chain 'W' and resid 83 through 94 removed outlier: 4.459A pdb=" N GLU W 87 " --> pdb=" O ILE W 83 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS W 88 " --> pdb=" O ALA W 84 " (cutoff:3.500A) Processing helix chain 'W' and resid 112 through 120 Processing helix chain 'X' and resid 11 through 27 removed outlier: 3.774A pdb=" N TRP X 24 " --> pdb=" O ARG X 20 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ALA X 25 " --> pdb=" O ASN X 21 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLU X 26 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N THR X 27 " --> pdb=" O ARG X 23 " (cutoff:3.500A) Processing helix chain 'X' and resid 28 through 35 Processing helix chain 'X' and resid 91 through 97 removed outlier: 3.917A pdb=" N PHE X 95 " --> pdb=" O GLY X 91 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL X 96 " --> pdb=" O CYS X 92 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ASP X 97 " --> pdb=" O LEU X 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 91 through 97' Processing helix chain 'X' and resid 131 through 138 Processing helix chain 'X' and resid 36 through 41 removed outlier: 3.847A pdb=" N SER X 41 " --> pdb=" O THR X 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 36 through 41' Processing helix chain 'Y' and resid 36 through 49 Processing helix chain 'Y' and resid 51 through 56 removed outlier: 5.273A pdb=" N SER Y 56 " --> pdb=" O LYS Y 52 " (cutoff:3.500A) Processing helix chain 'Y' and resid 78 through 86 Processing helix chain 'Y' and resid 87 through 95 Processing helix chain 'Y' and resid 104 through 119 removed outlier: 4.818A pdb=" N PHE Y 119 " --> pdb=" O GLY Y 115 " (cutoff:3.500A) Processing helix chain 'Y' and resid 122 through 135 removed outlier: 3.506A pdb=" N ALA Y 126 " --> pdb=" O GLY Y 122 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LYS Y 127 " --> pdb=" O LYS Y 123 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LYS Y 128 " --> pdb=" O SER Y 124 " (cutoff:3.500A) Processing helix chain 'Z' and resid 43 through 54 Processing helix chain 'Z' and resid 61 through 69 removed outlier: 3.507A pdb=" N ARG Z 68 " --> pdb=" O VAL Z 64 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE Z 69 " --> pdb=" O LEU Z 65 " (cutoff:3.500A) Processing helix chain 'Z' and resid 72 through 85 removed outlier: 5.909A pdb=" N ALA Z 76 " --> pdb=" O GLY Z 72 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL Z 78 " --> pdb=" O SER Z 74 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASN Z 85 " --> pdb=" O ARG Z 81 " (cutoff:3.500A) Processing helix chain 'a' and resid 47 through 57 removed outlier: 4.986A pdb=" N ARG a 51 " --> pdb=" O ALA a 47 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASP a 52 " --> pdb=" O ALA a 48 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU a 55 " --> pdb=" O ARG a 51 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ALA a 56 " --> pdb=" O ASP a 52 " (cutoff:3.500A) Processing helix chain 'a' and resid 74 through 82 removed outlier: 3.629A pdb=" N ARG a 82 " --> pdb=" O ALA a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 88 through 94 removed outlier: 4.690A pdb=" N ARG a 93 " --> pdb=" O ARG a 89 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ILE a 94 " --> pdb=" O THR a 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 19 removed outlier: 5.115A pdb=" N HIS b 19 " --> pdb=" O GLU b 15 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 20 removed outlier: 4.239A pdb=" N ARG d 19 " --> pdb=" O GLY d 15 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N GLN d 20 " --> pdb=" O LYS d 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 15 through 20' Processing helix chain 'd' and resid 39 through 47 Processing helix chain 'e' and resid 12 through 18 removed outlier: 3.898A pdb=" N SER e 16 " --> pdb=" O GLY e 12 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 44 Processing helix chain 'f' and resid 100 through 107 removed outlier: 4.807A pdb=" N ASN f 104 " --> pdb=" O LEU f 100 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N TYR f 105 " --> pdb=" O ALA f 101 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR f 106 " --> pdb=" O VAL f 102 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N LYS f 107 " --> pdb=" O LEU f 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 100 through 107' Processing helix chain 'h' and resid 2 through 25 Processing helix chain 'i' and resid 9 through 15 removed outlier: 4.828A pdb=" N ARG i 13 " --> pdb=" O GLY i 9 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ARG i 14 " --> pdb=" O LYS i 10 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY i 15 " --> pdb=" O LYS i 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 9 through 15' Processing helix chain 'i' and resid 96 through 107 removed outlier: 5.342A pdb=" N ALA i 100 " --> pdb=" O ASN i 96 " (cutoff:3.500A) Processing helix chain 'j' and resid 47 through 52 removed outlier: 4.383A pdb=" N SER j 52 " --> pdb=" O LEU j 48 " (cutoff:3.500A) Processing helix chain 'j' and resid 58 through 63 removed outlier: 4.174A pdb=" N LEU j 62 " --> pdb=" O SER j 58 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ILE j 63 " --> pdb=" O ILE j 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 58 through 63' Processing helix chain 'j' and resid 92 through 120 removed outlier: 4.659A pdb=" N ILE j 96 " --> pdb=" O SER j 92 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS j 97 " --> pdb=" O GLU j 93 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG j 113 " --> pdb=" O HIS j 109 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N TYR j 114 " --> pdb=" O SER j 110 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N CYS j 115 " --> pdb=" O ILE j 111 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N ALA j 116 " --> pdb=" O LEU j 112 " (cutoff:3.500A) Processing helix chain 'j' and resid 122 through 134 removed outlier: 3.680A pdb=" N LEU j 126 " --> pdb=" O PRO j 122 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N TRP j 132 " --> pdb=" O LYS j 128 " (cutoff:3.500A) Proline residue: j 133 - end of helix Processing helix chain 'j' and resid 140 through 151 removed outlier: 4.194A pdb=" N ALA j 144 " --> pdb=" O HIS j 140 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE j 150 " --> pdb=" O LYS j 146 " (cutoff:3.500A) Processing helix chain 'j' and resid 152 through 159 removed outlier: 6.009A pdb=" N GLU j 156 " --> pdb=" O GLU j 152 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N GLY j 157 " --> pdb=" O THR j 153 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N ILE j 158 " --> pdb=" O VAL j 154 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N GLU j 159 " --> pdb=" O TRP j 155 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 152 through 159' Processing helix chain 'j' and resid 162 through 174 removed outlier: 3.714A pdb=" N LEU j 166 " --> pdb=" O SER j 162 " (cutoff:3.500A) Processing helix chain 'j' and resid 196 through 209 removed outlier: 5.716A pdb=" N ALA j 200 " --> pdb=" O GLU j 196 " (cutoff:3.500A) Processing helix chain 'j' and resid 236 through 259 removed outlier: 6.939A pdb=" N GLY j 240 " --> pdb=" O ASP j 236 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N ILE j 241 " --> pdb=" O LYS j 237 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLU j 242 " --> pdb=" O GLN j 238 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N LYS j 257 " --> pdb=" O GLU j 253 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N TYR j 258 " --> pdb=" O VAL j 254 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY j 259 " --> pdb=" O ILE j 255 " (cutoff:3.500A) Processing helix chain 'k' and resid 112 through 121 Processing helix chain 'k' and resid 129 through 135 removed outlier: 5.460A pdb=" N GLU k 133 " --> pdb=" O LYS k 129 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ARG k 134 " --> pdb=" O ASP k 130 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ASN k 135 " --> pdb=" O GLU k 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 129 through 135' Processing helix chain 'k' and resid 200 through 211 removed outlier: 4.719A pdb=" N MET k 204 " --> pdb=" O LEU k 200 " (cutoff:3.500A) Processing helix chain 'k' and resid 226 through 240 removed outlier: 3.791A pdb=" N LYS k 240 " --> pdb=" O ILE k 236 " (cutoff:3.500A) Processing helix chain 'k' and resid 250 through 255 removed outlier: 4.785A pdb=" N MET k 254 " --> pdb=" O LYS k 250 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N ARG k 255 " --> pdb=" O VAL k 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 250 through 255' Processing helix chain 'k' and resid 256 through 271 removed outlier: 3.531A pdb=" N LEU k 260 " --> pdb=" O GLU k 256 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ARG k 271 " --> pdb=" O LEU k 267 " (cutoff:3.500A) Processing helix chain 'k' and resid 290 through 302 removed outlier: 3.934A pdb=" N VAL k 294 " --> pdb=" O ASN k 290 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE k 302 " --> pdb=" O ILE k 298 " (cutoff:3.500A) Processing helix chain 'k' and resid 403 through 408 removed outlier: 3.589A pdb=" N CYS k 407 " --> pdb=" O ASP k 403 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 142 removed outlier: 4.454A pdb=" N SER l 132 " --> pdb=" O GLY l 128 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU l 133 " --> pdb=" O LEU l 129 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LEU l 134 " --> pdb=" O PRO l 130 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LEU l 142 " --> pdb=" O PHE l 138 " (cutoff:3.500A) Processing helix chain 'l' and resid 176 through 185 Processing helix chain 'l' and resid 187 through 199 Processing helix chain 'l' and resid 218 through 233 removed outlier: 3.659A pdb=" N MET l 222 " --> pdb=" O GLN l 218 " (cutoff:3.500A) Processing helix chain 'm' and resid 38 through 47 Processing helix chain 'm' and resid 49 through 62 Processing helix chain 'm' and resid 81 through 96 Processing helix chain 'm' and resid 134 through 144 removed outlier: 3.727A pdb=" N SER m 138 " --> pdb=" O HIS m 134 " (cutoff:3.500A) Proline residue: m 144 - end of helix Processing helix chain 'o' and resid 7 through 22 Processing helix chain 'o' and resid 23 through 37 removed outlier: 3.824A pdb=" N ALA o 27 " --> pdb=" O GLU o 23 " (cutoff:3.500A) Processing helix chain 'o' and resid 38 through 44 removed outlier: 4.465A pdb=" N TRP o 42 " --> pdb=" O ARG o 38 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N THR o 44 " --> pdb=" O ILE o 40 " (cutoff:3.500A) Processing helix chain 'o' and resid 45 through 63 removed outlier: 3.767A pdb=" N GLU o 49 " --> pdb=" O PRO o 45 " (cutoff:3.500A) Proline residue: o 50 - end of helix removed outlier: 4.273A pdb=" N LYS o 63 " --> pdb=" O GLY o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 64 through 80 removed outlier: 3.566A pdb=" N GLN o 80 " --> pdb=" O LYS o 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 82 through 120 Processing helix chain 'o' and resid 150 through 170 removed outlier: 3.636A pdb=" N TRP o 154 " --> pdb=" O ALA o 150 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG o 170 " --> pdb=" O LEU o 166 " (cutoff:3.500A) Processing helix chain 'o' and resid 175 through 194 removed outlier: 5.393A pdb=" N TYR o 179 " --> pdb=" O LEU o 175 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N GLN o 194 " --> pdb=" O CYS o 190 " (cutoff:3.500A) Processing helix chain 'o' and resid 195 through 217 removed outlier: 4.604A pdb=" N PHE o 199 " --> pdb=" O ARG o 195 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN o 217 " --> pdb=" O ALA o 213 " (cutoff:3.500A) Processing helix chain 'o' and resid 230 through 251 removed outlier: 4.305A pdb=" N GLN o 234 " --> pdb=" O ALA o 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU o 251 " --> pdb=" O SER o 247 " (cutoff:3.500A) Processing helix chain 'o' and resid 252 through 270 removed outlier: 4.448A pdb=" N ALA o 256 " --> pdb=" O LEU o 252 " (cutoff:3.500A) Processing helix chain 'o' and resid 275 through 291 removed outlier: 4.856A pdb=" N ALA o 280 " --> pdb=" O PRO o 276 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N PHE o 291 " --> pdb=" O VAL o 287 " (cutoff:3.500A) Processing helix chain 'o' and resid 295 through 313 removed outlier: 4.232A pdb=" N HIS o 299 " --> pdb=" O ASP o 295 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N THR o 312 " --> pdb=" O LYS o 308 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASN o 313 " --> pdb=" O LEU o 309 " (cutoff:3.500A) Processing helix chain 'o' and resid 317 through 335 Processing helix chain 'o' and resid 348 through 356 removed outlier: 4.611A pdb=" N TYR o 352 " --> pdb=" O HIS o 348 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N ARG o 353 " --> pdb=" O LEU o 349 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N LEU o 354 " --> pdb=" O ARG o 350 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N LEU o 355 " --> pdb=" O MET o 351 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASN o 356 " --> pdb=" O TYR o 352 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 348 through 356' Processing helix chain 'o' and resid 362 through 374 removed outlier: 5.234A pdb=" N GLU o 374 " --> pdb=" O ILE o 370 " (cutoff:3.500A) Processing helix chain 'o' and resid 375 through 380 removed outlier: 4.172A pdb=" N LYS o 379 " --> pdb=" O SER o 375 " (cutoff:3.500A) Processing helix chain 'o' and resid 381 through 393 Processing helix chain 'o' and resid 396 through 414 removed outlier: 5.059A pdb=" N VAL o 409 " --> pdb=" O GLU o 405 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N LYS o 410 " --> pdb=" O ASN o 406 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N LYS o 414 " --> pdb=" O LYS o 410 " (cutoff:3.500A) Processing helix chain 'o' and resid 415 through 421 removed outlier: 6.425A pdb=" N GLN o 419 " --> pdb=" O THR o 415 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N TYR o 420 " --> pdb=" O TYR o 416 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ILE o 421 " --> pdb=" O PHE o 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 415 through 421' Processing helix chain 'o' and resid 422 through 440 Processing helix chain 'o' and resid 444 through 454 removed outlier: 5.669A pdb=" N LEU o 454 " --> pdb=" O LYS o 450 " (cutoff:3.500A) Processing helix chain 'o' and resid 461 through 476 Processing helix chain 'o' and resid 813 through 857 removed outlier: 4.701A pdb=" N GLU o 829 " --> pdb=" O ARG o 825 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA o 830 " --> pdb=" O ARG o 826 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU o 842 " --> pdb=" O ILE o 838 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ALA o 847 " --> pdb=" O ARG o 843 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLN o 848 " --> pdb=" O GLN o 844 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N THR o 854 " --> pdb=" O LEU o 850 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG o 855 " --> pdb=" O ALA o 851 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS o 856 " --> pdb=" O GLU o 852 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN o 857 " --> pdb=" O ALA o 853 " (cutoff:3.500A) Processing helix chain 'o' and resid 919 through 939 removed outlier: 3.625A pdb=" N GLY o 924 " --> pdb=" O ARG o 920 " (cutoff:3.500A) Proline residue: o 927 - end of helix Proline residue: o 930 - end of helix Proline residue: o 933 - end of helix Proline residue: o 936 - end of helix Proline residue: o 939 - end of helix Processing helix chain 'p' and resid 88 through 107 removed outlier: 3.586A pdb=" N VAL p 92 " --> pdb=" O PRO p 88 " (cutoff:3.500A) Proline residue: p 93 - end of helix removed outlier: 3.514A pdb=" N LYS p 97 " --> pdb=" O PRO p 93 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LYS p 105 " --> pdb=" O SER p 101 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ALA p 106 " --> pdb=" O LEU p 102 " (cutoff:3.500A) Processing helix chain 'p' and resid 133 through 144 removed outlier: 3.817A pdb=" N ILE p 141 " --> pdb=" O ALA p 137 " (cutoff:3.500A) Processing helix chain 'p' and resid 160 through 167 removed outlier: 3.966A pdb=" N ASN p 167 " --> pdb=" O VAL p 163 " (cutoff:3.500A) Processing helix chain 'p' and resid 185 through 195 removed outlier: 5.615A pdb=" N TRP p 192 " --> pdb=" O SER p 188 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N LEU p 193 " --> pdb=" O LEU p 189 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N MET p 194 " --> pdb=" O LYS p 190 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ASP p 195 " --> pdb=" O SER p 191 " (cutoff:3.500A) Processing helix chain 'p' and resid 304 through 309 removed outlier: 3.636A pdb=" N GLU p 308 " --> pdb=" O THR p 304 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N GLY p 309 " --> pdb=" O LYS p 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 304 through 309' Processing helix chain 'p' and resid 370 through 375 Proline residue: p 375 - end of helix Processing helix chain 'p' and resid 669 through 679 removed outlier: 5.168A pdb=" N ASN p 679 " --> pdb=" O LYS p 675 " (cutoff:3.500A) Processing helix chain 'p' and resid 687 through 701 removed outlier: 3.636A pdb=" N ASP p 691 " --> pdb=" O PHE p 687 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA p 692 " --> pdb=" O GLU p 688 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG p 700 " --> pdb=" O ASP p 696 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N ASP p 701 " --> pdb=" O THR p 697 " (cutoff:3.500A) Processing helix chain 'p' and resid 705 through 728 Processing helix chain 'q' and resid 251 through 268 removed outlier: 5.088A pdb=" N LYS q 268 " --> pdb=" O SER q 264 " (cutoff:3.500A) Processing helix chain 'q' and resid 271 through 287 removed outlier: 5.158A pdb=" N GLU q 287 " --> pdb=" O LEU q 283 " (cutoff:3.500A) Processing helix chain 'q' and resid 288 through 308 Proline residue: q 301 - end of helix Processing helix chain 'q' and resid 314 through 336 Processing helix chain 'q' and resid 351 through 356 Proline residue: q 355 - end of helix No H-bonds generated for 'chain 'q' and resid 351 through 356' Processing helix chain 'q' and resid 367 through 388 removed outlier: 5.173A pdb=" N SER q 371 " --> pdb=" O GLY q 367 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N ASP q 388 " --> pdb=" O LEU q 384 " (cutoff:3.500A) Processing helix chain 'q' and resid 391 through 419 removed outlier: 3.549A pdb=" N LEU q 395 " --> pdb=" O SER q 391 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLN q 402 " --> pdb=" O LEU q 398 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N SER q 403 " --> pdb=" O ARG q 399 " (cutoff:3.500A) Processing helix chain 'q' and resid 421 through 441 removed outlier: 5.283A pdb=" N ARG q 431 " --> pdb=" O ARG q 427 " (cutoff:3.500A) Proline residue: q 432 - end of helix Processing helix chain 'q' and resid 444 through 460 Proline residue: q 460 - end of helix Processing helix chain 'q' and resid 477 through 493 removed outlier: 5.443A pdb=" N ASN q 481 " --> pdb=" O ASP q 477 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N LYS q 492 " --> pdb=" O THR q 488 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLN q 493 " --> pdb=" O ILE q 489 " (cutoff:3.500A) Processing helix chain 'q' and resid 495 through 513 removed outlier: 3.933A pdb=" N GLN q 499 " --> pdb=" O ASN q 495 " (cutoff:3.500A) Processing helix chain 'q' and resid 515 through 527 removed outlier: 4.648A pdb=" N ALA q 519 " --> pdb=" O ASP q 515 " (cutoff:3.500A) Processing helix chain 'q' and resid 528 through 536 removed outlier: 6.525A pdb=" N ILE q 532 " --> pdb=" O VAL q 528 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ASN q 533 " --> pdb=" O GLN q 529 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLN q 534 " --> pdb=" O THR q 530 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N PHE q 535 " --> pdb=" O ASN q 531 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N ASP q 536 " --> pdb=" O ILE q 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 528 through 536' Processing helix chain 'q' and resid 537 through 558 Processing helix chain 'q' and resid 559 through 572 removed outlier: 5.037A pdb=" N ASP q 569 " --> pdb=" O GLN q 565 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N LEU q 570 " --> pdb=" O ILE q 566 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU q 571 " --> pdb=" O LEU q 567 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N SER q 572 " --> pdb=" O ASN q 568 " (cutoff:3.500A) Processing helix chain 'q' and resid 575 through 580 removed outlier: 4.166A pdb=" N ILE q 579 " --> pdb=" O HIS q 575 " (cutoff:3.500A) Processing helix chain 'q' and resid 584 through 593 removed outlier: 4.321A pdb=" N ILE q 588 " --> pdb=" O SER q 584 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LEU q 590 " --> pdb=" O HIS q 586 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N ASN q 591 " --> pdb=" O ARG q 587 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER q 592 " --> pdb=" O ILE q 588 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N SER q 593 " --> pdb=" O SER q 589 " (cutoff:3.500A) Processing helix chain 'q' and resid 594 through 605 removed outlier: 4.165A pdb=" N ALA q 598 " --> pdb=" O ASN q 594 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ASP q 599 " --> pdb=" O ASN q 595 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N GLU q 600 " --> pdb=" O ALA q 596 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ALA q 602 " --> pdb=" O ALA q 598 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG q 603 " --> pdb=" O ASP q 599 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLN q 604 " --> pdb=" O GLU q 600 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N CYS q 605 " --> pdb=" O ARG q 601 " (cutoff:3.500A) Processing helix chain 'q' and resid 613 through 639 removed outlier: 4.042A pdb=" N ILE q 630 " --> pdb=" O LEU q 626 " (cutoff:3.500A) Proline residue: q 631 - end of helix Processing helix chain 'q' and resid 651 through 663 removed outlier: 4.004A pdb=" N SER q 655 " --> pdb=" O SER q 651 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N SER q 663 " --> pdb=" O TYR q 659 " (cutoff:3.500A) Processing helix chain 'q' and resid 670 through 685 Processing helix chain 'q' and resid 686 through 698 removed outlier: 5.854A pdb=" N SER q 690 " --> pdb=" O ASN q 686 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N LYS q 698 " --> pdb=" O LEU q 694 " (cutoff:3.500A) Processing helix chain 'q' and resid 706 through 729 Processing helix chain 'q' and resid 737 through 746 removed outlier: 3.979A pdb=" N LEU q 741 " --> pdb=" O SER q 737 " (cutoff:3.500A) Processing helix chain 'q' and resid 748 through 764 Processing helix chain 'q' and resid 782 through 794 removed outlier: 4.997A pdb=" N LYS q 786 " --> pdb=" O ASP q 782 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 56 removed outlier: 5.950A pdb=" N HIS r 56 " --> pdb=" O ARG r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 86 through 96 Processing helix chain 's' and resid 323 through 329 removed outlier: 3.606A pdb=" N PHE s 327 " --> pdb=" O GLU s 323 " (cutoff:3.500A) Processing helix chain 's' and resid 331 through 342 removed outlier: 4.714A pdb=" N HIS s 342 " --> pdb=" O GLU s 338 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 120 through 124 removed outlier: 4.202A pdb=" N VAL A 158 " --> pdb=" O VAL A 143 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'B' and resid 43 through 47 removed outlier: 3.522A pdb=" N GLY B 44 " --> pdb=" O ILE B 32 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 64 through 68 removed outlier: 3.970A pdb=" N ARG B 64 " --> pdb=" O VAL B 88 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 119 through 128 removed outlier: 4.913A pdb=" N THR B 119 " --> pdb=" O THR B 143 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE B 138 " --> pdb=" O ARG B 213 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 134 through 138 removed outlier: 6.675A pdb=" N VAL B 134 " --> pdb=" O LEU B 218 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N LYS B 214 " --> pdb=" O PHE B 138 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 81 through 86 removed outlier: 6.734A pdb=" N VAL C 106 " --> pdb=" O MET C 86 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 162 through 166 removed outlier: 3.888A pdb=" N ALA C 177 " --> pdb=" O ASP C 200 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ASP C 200 " --> pdb=" O ALA C 177 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 102 through 111 removed outlier: 6.652A pdb=" N HIS C 115 " --> pdb=" O ASP C 111 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 45 through 53 removed outlier: 3.580A pdb=" N VAL D 91 " --> pdb=" O ALA D 52 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 148 through 153 removed outlier: 3.687A pdb=" N GLY D 133 " --> pdb=" O MET D 189 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLY D 180 " --> pdb=" O LEU D 177 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'E' and resid 88 through 93 removed outlier: 4.326A pdb=" N ASP E 88 " --> pdb=" O LEU E 101 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU E 97 " --> pdb=" O LEU E 92 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'E' and resid 123 through 126 removed outlier: 4.524A pdb=" N ASP E 158 " --> pdb=" O VAL E 126 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ASP E 171 " --> pdb=" O LYS E 161 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'E' and resid 128 through 131 removed outlier: 4.001A pdb=" N ARG E 145 " --> pdb=" O THR E 141 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 197 through 200 Processing sheet with id= 15, first strand: chain 'F' and resid 145 through 153 No H-bonds generated for sheet with id= 15 Processing sheet with id= 16, first strand: chain 'G' and resid 11 through 18 removed outlier: 4.645A pdb=" N ALA G 110 " --> pdb=" O ALA G 53 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N VAL G 49 " --> pdb=" O THR G 114 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLN G 34 " --> pdb=" O ILE G 52 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'G' and resid 71 through 76 removed outlier: 6.332A pdb=" N THR G 71 " --> pdb=" O GLY G 99 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'G' and resid 159 through 164 removed outlier: 6.271A pdb=" N LYS G 167 " --> pdb=" O LYS G 164 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'G' and resid 54 through 57 removed outlier: 3.930A pdb=" N GLY G 54 " --> pdb=" O ALA G 110 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'H' and resid 44 through 51 removed outlier: 4.292A pdb=" N SER H 45 " --> pdb=" O PHE H 61 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LYS H 55 " --> pdb=" O VAL H 51 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'H' and resid 137 through 143 removed outlier: 3.921A pdb=" N ASN H 147 " --> pdb=" O LEU H 143 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N GLN H 180 " --> pdb=" O LYS H 148 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'I' and resid 42 through 48 removed outlier: 4.173A pdb=" N ARG I 42 " --> pdb=" O LEU I 58 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU I 58 " --> pdb=" O ARG I 42 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N ASN I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'I' and resid 72 through 75 removed outlier: 3.750A pdb=" N ASN I 64 " --> pdb=" O CYS I 180 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ASP I 181 " --> pdb=" O SER I 171 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N TYR I 167 " --> pdb=" O LEU I 185 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ALA I 100 " --> pdb=" O ILE I 170 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'K' and resid 20 through 24 removed outlier: 4.675A pdb=" N ALA K 23 " --> pdb=" O TYR K 64 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N TYR K 64 " --> pdb=" O ALA K 23 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'L' and resid 69 through 74 removed outlier: 5.634A pdb=" N LYS L 69 " --> pdb=" O GLN L 127 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N THR L 124 " --> pdb=" O LEU L 140 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'L' and resid 82 through 95 removed outlier: 6.381A pdb=" N THR L 83 " --> pdb=" O HIS L 110 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N HIS L 110 " --> pdb=" O THR L 83 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N VAL L 85 " --> pdb=" O PRO L 108 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N ARG L 87 " --> pdb=" O ASN L 106 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N ASN L 106 " --> pdb=" O ARG L 87 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ASP L 89 " --> pdb=" O HIS L 104 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N HIS L 104 " --> pdb=" O ASP L 89 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N LEU L 91 " --> pdb=" O LYS L 102 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N LYS L 102 " --> pdb=" O LEU L 91 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N TYR L 93 " --> pdb=" O TYR L 100 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TYR L 100 " --> pdb=" O TYR L 93 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'M' and resid 51 through 55 removed outlier: 3.637A pdb=" N LEU M 52 " --> pdb=" O VAL M 114 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'O' and resid 26 through 32 removed outlier: 3.688A pdb=" N HIS O 29 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG O 18 " --> pdb=" O HIS O 29 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N LYS O 82 " --> pdb=" O ALA O 17 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ILE O 81 " --> pdb=" O GLY O 113 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'P' and resid 75 through 79 removed outlier: 4.354A pdb=" N SER P 92 " --> pdb=" O ILE P 107 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'Q' and resid 5 through 12 removed outlier: 4.591A pdb=" N ASN Q 62 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'R' and resid 99 through 102 Processing sheet with id= 32, first strand: chain 'T' and resid 114 through 117 removed outlier: 3.566A pdb=" N SER T 117 " --> pdb=" O GLY T 121 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLY T 121 " --> pdb=" O SER T 117 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'U' and resid 55 through 58 removed outlier: 6.191A pdb=" N LEU U 58 " --> pdb=" O LYS U 88 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N LYS U 88 " --> pdb=" O LEU U 58 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG U 89 " --> pdb=" O LEU U 26 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ALA U 95 " --> pdb=" O HIS U 20 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N LYS U 21 " --> pdb=" O ALA U 119 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ALA U 119 " --> pdb=" O LYS U 21 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'U' and resid 60 through 68 Processing sheet with id= 35, first strand: chain 'V' and resid 15 through 18 removed outlier: 4.396A pdb=" N ARG V 15 " --> pdb=" O ILE V 24 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ARG V 22 " --> pdb=" O CYS V 17 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'W' and resid 23 through 28 removed outlier: 5.615A pdb=" N ARG W 23 " --> pdb=" O LEU W 65 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N GLN W 64 " --> pdb=" O GLU W 49 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLU W 49 " --> pdb=" O GLN W 64 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'W' and resid 71 through 74 removed outlier: 4.407A pdb=" N LYS W 71 " --> pdb=" O TYR W 130 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY W 73 " --> pdb=" O PHE W 128 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'W' and resid 78 through 81 removed outlier: 4.076A pdb=" N PHE W 79 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLY W 123 " --> pdb=" O VAL W 81 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'X' and resid 48 through 52 removed outlier: 6.542A pdb=" N LEU X 103 " --> pdb=" O VAL X 125 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'X' and resid 55 through 61 removed outlier: 5.384A pdb=" N ALA X 67 " --> pdb=" O SER X 61 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LYS X 81 " --> pdb=" O LEU X 76 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'Y' and resid 5 through 10 removed outlier: 4.331A pdb=" N VAL Y 24 " --> pdb=" O LYS Y 11 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N LYS Y 11 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'Y' and resid 59 through 63 removed outlier: 5.125A pdb=" N GLY Y 59 " --> pdb=" O PHE Y 72 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N PHE Y 72 " --> pdb=" O GLY Y 59 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N LYS Y 68 " --> pdb=" O GLN Y 63 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'Y' and resid 20 through 29 removed outlier: 4.187A pdb=" N GLY Y 67 " --> pdb=" O HIS Y 29 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Z' and resid 89 through 92 removed outlier: 6.815A pdb=" N ILE Z 100 " --> pdb=" O VAL Z 92 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'b' and resid 43 through 47 removed outlier: 6.799A pdb=" N PHE b 32 " --> pdb=" O LYS b 82 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'c' and resid 17 through 20 removed outlier: 3.889A pdb=" N GLY c 17 " --> pdb=" O GLN c 27 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL c 25 " --> pdb=" O THR c 19 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ARG c 29 " --> pdb=" O ILE c 13 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ASP c 52 " --> pdb=" O VAL c 12 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'c' and resid 25 through 31 Processing sheet with id= 48, first strand: chain 'f' and resid 136 through 139 removed outlier: 4.053A pdb=" N SER f 144 " --> pdb=" O CYS f 139 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'g' and resid 6 through 11 removed outlier: 4.012A pdb=" N MET g 7 " --> pdb=" O MET g 323 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N VAL g 319 " --> pdb=" O ARG g 11 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'g' and resid 22 through 26 removed outlier: 5.314A pdb=" N ASN g 32 " --> pdb=" O LEU g 48 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N SER g 45 " --> pdb=" O VAL g 59 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N PHE g 55 " --> pdb=" O THR g 49 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'g' and resid 70 through 75 removed outlier: 5.558A pdb=" N TYR g 80 " --> pdb=" O SER g 75 " (cutoff:3.500A) removed outlier: 8.190A pdb=" N ASN g 79 " --> pdb=" O LEU g 95 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N THR g 89 " --> pdb=" O SER g 85 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N LEU g 92 " --> pdb=" O GLU g 101 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN g 99 " --> pdb=" O ASN g 94 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'g' and resid 112 through 117 removed outlier: 6.069A pdb=" N LYS g 122 " --> pdb=" O ASP g 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER g 127 " --> pdb=" O THR g 131 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N THR g 131 " --> pdb=" O SER g 127 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'g' and resid 154 through 158 removed outlier: 4.462A pdb=" N THR g 173 " --> pdb=" O ALA g 158 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'g' and resid 207 through 212 removed outlier: 5.882A pdb=" N LEU g 217 " --> pdb=" O SER g 212 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N GLY g 222 " --> pdb=" O GLN g 226 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N GLN g 226 " --> pdb=" O GLY g 222 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N GLY g 225 " --> pdb=" O ALA g 243 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'g' and resid 249 through 253 removed outlier: 3.995A pdb=" N ALA g 249 " --> pdb=" O ALA g 262 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER g 253 " --> pdb=" O TRP g 258 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N TRP g 258 " --> pdb=" O SER g 253 " (cutoff:3.500A) removed outlier: 8.766A pdb=" N PHE g 257 " --> pdb=" O LEU g 272 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLY g 266 " --> pdb=" O THR g 263 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ILE g 269 " --> pdb=" O ILE g 278 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'g' and resid 298 through 302 removed outlier: 3.513A pdb=" N SER g 298 " --> pdb=" O GLY g 311 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N THR g 307 " --> pdb=" O SER g 302 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'g' and resid 42 through 45 removed outlier: 3.567A pdb=" N LEU g 43 " --> pdb=" O TYR g 62 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG g 60 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'g' and resid 89 through 92 removed outlier: 3.649A pdb=" N ALA g 102 " --> pdb=" O LEU g 92 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'g' and resid 266 through 269 removed outlier: 3.625A pdb=" N ASP g 279 " --> pdb=" O ILE g 269 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'g' and resid 306 through 313 removed outlier: 7.334A pdb=" N GLN g 306 " --> pdb=" O VAL g 322 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL g 316 " --> pdb=" O TYR g 312 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'i' and resid 33 through 37 removed outlier: 6.725A pdb=" N LEU i 78 " --> pdb=" O VAL i 92 " (cutoff:3.500A) removed outlier: 8.419A pdb=" N ASP i 87 " --> pdb=" O LYS i 56 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET i 58 " --> pdb=" O ASP i 87 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'j' and resid 20 through 23 Processing sheet with id= 63, first strand: chain 'j' and resid 32 through 35 Processing sheet with id= 64, first strand: chain 'j' and resid 74 through 77 removed outlier: 4.102A pdb=" N TYR j 82 " --> pdb=" O ASP j 77 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'j' and resid 219 through 222 removed outlier: 4.666A pdb=" N LYS j 219 " --> pdb=" O THR j 231 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL j 188 " --> pdb=" O TYR j 228 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N VAL j 261 " --> pdb=" O SER j 191 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'k' and resid 140 through 150 removed outlier: 4.212A pdb=" N ILE k 101 " --> pdb=" O HIS k 188 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N THR k 105 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N HIS k 243 " --> pdb=" O ASP k 212 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'k' and resid 315 through 318 removed outlier: 6.808A pdb=" N GLY k 339 " --> pdb=" O ILE k 318 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY k 335 " --> pdb=" O VAL k 323 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'k' and resid 358 through 361 removed outlier: 6.103A pdb=" N GLN k 369 " --> pdb=" O THR k 361 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASP k 351 " --> pdb=" O ILE k 377 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N VAL k 416 " --> pdb=" O ARG k 356 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'k' and resid 424 through 428 Processing sheet with id= 70, first strand: chain 'k' and resid 470 through 475 removed outlier: 3.870A pdb=" N VAL k 475 " --> pdb=" O GLU k 460 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU k 460 " --> pdb=" O VAL k 475 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N VAL k 461 " --> pdb=" O ARG k 504 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ARG k 504 " --> pdb=" O VAL k 461 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'k' and resid 336 through 341 removed outlier: 3.657A pdb=" N GLY k 336 " --> pdb=" O THR k 400 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'l' and resid 171 through 175 Processing sheet with id= 73, first strand: chain 'l' and resid 244 through 248 removed outlier: 3.654A pdb=" N LYS l 247 " --> pdb=" O PHE l 256 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'm' and resid 22 through 26 removed outlier: 7.028A pdb=" N GLN m 22 " --> pdb=" O LEU m 37 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N ILE m 32 " --> pdb=" O GLY m 78 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR m 74 " --> pdb=" O VAL m 36 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ARG m 73 " --> pdb=" O SER m 68 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N GLN m 64 " --> pdb=" O ASN m 77 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'm' and resid 107 through 111 removed outlier: 3.513A pdb=" N VAL m 118 " --> pdb=" O ILE m 110 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N LEU m 117 " --> pdb=" O MET m 130 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS m 126 " --> pdb=" O CYS m 121 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'o' and resid 479 through 484 removed outlier: 5.107A pdb=" N SER o 479 " --> pdb=" O ALA o 492 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'p' and resid 110 through 114 removed outlier: 3.856A pdb=" N CYS p 131 " --> pdb=" O GLN p 77 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N GLN p 77 " --> pdb=" O CYS p 131 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N HIS p 153 " --> pdb=" O LEU p 149 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS p 147 " --> pdb=" O LEU p 155 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'p' and resid 225 through 229 removed outlier: 3.514A pdb=" N GLU p 226 " --> pdb=" O VAL p 212 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N GLN p 201 " --> pdb=" O ARG p 661 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASN p 657 " --> pdb=" O GLN p 205 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'p' and resid 236 through 239 removed outlier: 5.874A pdb=" N TYR p 244 " --> pdb=" O SER p 239 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG p 265 " --> pdb=" O ALA p 255 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'p' and resid 273 through 278 removed outlier: 5.717A pdb=" N TYR p 283 " --> pdb=" O SER p 278 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N LYS p 282 " --> pdb=" O ILE p 317 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLN p 311 " --> pdb=" O SER p 288 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'p' and resid 339 through 342 removed outlier: 6.215A pdb=" N TYR p 347 " --> pdb=" O SER p 342 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LYS p 346 " --> pdb=" O ALA p 361 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N CYS p 348 " --> pdb=" O HIS p 359 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER p 355 " --> pdb=" O VAL p 352 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N VAL p 358 " --> pdb=" O LEU p 368 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'p' and resid 381 through 384 removed outlier: 6.062A pdb=" N LEU p 402 " --> pdb=" O ALA p 384 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N GLU p 409 " --> pdb=" O ALA p 414 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ALA p 414 " --> pdb=" O GLU p 409 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N CYS p 415 " --> pdb=" O LEU p 433 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS p 429 " --> pdb=" O ILE p 419 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'p' and resid 437 through 444 removed outlier: 3.581A pdb=" N ASN p 438 " --> pdb=" O GLU p 455 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N PHE p 449 " --> pdb=" O GLN p 444 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N GLU p 448 " --> pdb=" O LEU p 473 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N THR p 463 " --> pdb=" O THR p 458 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'p' and resid 491 through 495 removed outlier: 5.593A pdb=" N ARG p 500 " --> pdb=" O GLU p 495 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE p 523 " --> pdb=" O VAL p 541 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ARG p 537 " --> pdb=" O GLU p 527 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'p' and resid 550 through 555 removed outlier: 5.990A pdb=" N PHE p 560 " --> pdb=" O SER p 555 " (cutoff:3.500A) removed outlier: 7.483A pdb=" N ARG p 559 " --> pdb=" O MET p 581 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N VAL p 567 " --> pdb=" O ARG p 573 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N ARG p 573 " --> pdb=" O VAL p 567 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N PHE p 578 " --> pdb=" O VAL p 602 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'p' and resid 612 through 616 removed outlier: 5.309A pdb=" N TYR p 621 " --> pdb=" O ASP p 616 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N HIS p 635 " --> pdb=" O ILE p 652 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS p 648 " --> pdb=" O ILE p 639 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'p' and resid 520 through 523 removed outlier: 3.825A pdb=" N LYS p 542 " --> pdb=" O PHE p 523 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 's' and resid 1 through 7 removed outlier: 4.840A pdb=" N LYS s 2 " --> pdb=" O HIS s 321 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N HIS s 321 " --> pdb=" O LYS s 2 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE s 316 " --> pdb=" O GLY s 312 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N THR s 306 " --> pdb=" O PHE s 322 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N SER s 307 " --> pdb=" O SER s 302 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 's' and resid 15 through 19 removed outlier: 6.112A pdb=" N LEU s 24 " --> pdb=" O ASN s 19 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 's' and resid 57 through 60 removed outlier: 3.611A pdb=" N ALA s 88 " --> pdb=" O LEU s 78 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 's' and resid 98 through 102 removed outlier: 4.213A pdb=" N ARG s 98 " --> pdb=" O ILE s 111 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU s 100 " --> pdb=" O LEU s 109 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N TYR s 107 " --> pdb=" O SER s 102 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 's' and resid 121 through 125 removed outlier: 3.583A pdb=" N HIS s 145 " --> pdb=" O ILE s 124 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 's' and resid 158 through 162 removed outlier: 5.775A pdb=" N TYR s 167 " --> pdb=" O SER s 162 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N LYS s 166 " --> pdb=" O VAL s 182 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LYS s 176 " --> pdb=" O HIS s 172 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N GLY s 175 " --> pdb=" O LEU s 194 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP s 190 " --> pdb=" O LYS s 179 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 's' and resid 201 through 205 removed outlier: 3.634A pdb=" N ASP s 201 " --> pdb=" O SER s 214 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR s 210 " --> pdb=" O SER s 205 " (cutoff:3.500A) removed outlier: 9.101A pdb=" N THR s 209 " --> pdb=" O VAL s 225 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N LEU s 222 " --> pdb=" O LEU s 231 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLN s 229 " --> pdb=" O ASP s 224 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 's' and resid 242 through 246 removed outlier: 4.680A pdb=" N PHE s 251 " --> pdb=" O THR s 246 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N ALA s 275 " --> pdb=" O ARG s 288 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ARG s 288 " --> pdb=" O ALA s 275 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N PHE s 277 " --> pdb=" O ILE s 286 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLU s 284 " --> pdb=" O HIS s 279 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 's' and resid 219 through 222 2736 hydrogen bonds defined for protein. 8130 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1286 hydrogen bonds 2058 hydrogen bond angles 0 basepair planarities 526 basepair parallelities 941 stacking parallelities Total time for adding SS restraints: 75.31 Time building geometry restraints manager: 45.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 14633 1.33 - 1.45: 38777 1.45 - 1.57: 52600 1.57 - 1.70: 3776 1.70 - 1.82: 265 Bond restraints: 110051 Sorted by residual: bond pdb=" C2A RIA 1 64 " pdb=" C3A RIA 1 64 " ideal model delta sigma weight residual 1.250 1.533 -0.283 2.00e-02 2.50e+03 2.00e+02 bond pdb=" C2' GCP k 603 " pdb=" C3' GCP k 603 " ideal model delta sigma weight residual 1.241 1.523 -0.282 2.00e-02 2.50e+03 1.98e+02 bond pdb=" C3' RIA 1 64 " pdb=" C2' RIA 1 64 " ideal model delta sigma weight residual 1.251 1.528 -0.277 2.00e-02 2.50e+03 1.92e+02 bond pdb=" N3 2MG 21426 " pdb=" C4 2MG 21426 " ideal model delta sigma weight residual 1.496 1.341 0.155 2.00e-02 2.50e+03 5.98e+01 bond pdb=" C6 RIA 1 64 " pdb=" N6 RIA 1 64 " ideal model delta sigma weight residual 1.478 1.334 0.144 2.00e-02 2.50e+03 5.20e+01 ... (remaining 110046 not shown) Histogram of bond angle deviations from ideal: 96.24 - 104.73: 8731 104.73 - 113.23: 61747 113.23 - 121.72: 57456 121.72 - 130.21: 28542 130.21 - 138.71: 1295 Bond angle restraints: 157771 Sorted by residual: angle pdb=" N6 T6A 1 37 " pdb=" C6 T6A 1 37 " pdb=" N1 T6A 1 37 " ideal model delta sigma weight residual 70.49 122.61 -52.12 3.00e+00 1.11e-01 3.02e+02 angle pdb=" C5 T6A 1 37 " pdb=" C6 T6A 1 37 " pdb=" N6 T6A 1 37 " ideal model delta sigma weight residual 166.22 120.36 45.86 3.00e+00 1.11e-01 2.34e+02 angle pdb=" C1' 1MG 1 9 " pdb=" N9 1MG 1 9 " pdb=" C8 1MG 1 9 " ideal model delta sigma weight residual 100.16 127.84 -27.68 3.00e+00 1.11e-01 8.52e+01 angle pdb=" O3' C 21470 " pdb=" C3' C 21470 " pdb=" C2' C 21470 " ideal model delta sigma weight residual 109.50 123.33 -13.83 1.50e+00 4.44e-01 8.51e+01 angle pdb=" O3' C 21206 " pdb=" C3' C 21206 " pdb=" C2' C 21206 " ideal model delta sigma weight residual 109.50 122.98 -13.48 1.50e+00 4.44e-01 8.08e+01 ... (remaining 157766 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 61629 36.00 - 72.00: 6553 72.00 - 107.99: 717 107.99 - 143.99: 36 143.99 - 179.99: 76 Dihedral angle restraints: 69011 sinusoidal: 45402 harmonic: 23609 Sorted by residual: dihedral pdb=" C5' C 2 130 " pdb=" C4' C 2 130 " pdb=" C3' C 2 130 " pdb=" O3' C 2 130 " ideal model delta sinusoidal sigma weight residual 147.00 72.74 74.26 1 8.00e+00 1.56e-02 1.09e+02 dihedral pdb=" C5' U 2 279 " pdb=" C4' U 2 279 " pdb=" C3' U 2 279 " pdb=" O3' U 2 279 " ideal model delta sinusoidal sigma weight residual 147.00 74.58 72.42 1 8.00e+00 1.56e-02 1.05e+02 dihedral pdb=" N PHE K 41 " pdb=" C PHE K 41 " pdb=" CA PHE K 41 " pdb=" CB PHE K 41 " ideal model delta harmonic sigma weight residual 122.80 147.03 -24.23 0 2.50e+00 1.60e-01 9.39e+01 ... (remaining 69008 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.205: 18153 0.205 - 0.410: 1051 0.410 - 0.615: 27 0.615 - 0.819: 11 0.819 - 1.024: 5 Chirality restraints: 19247 Sorted by residual: chirality pdb=" CA PHE K 41 " pdb=" N PHE K 41 " pdb=" C PHE K 41 " pdb=" CB PHE K 41 " both_signs ideal model delta sigma weight residual False 2.51 1.49 1.02 2.00e-01 2.50e+01 2.62e+01 chirality pdb=" C3' G 21765 " pdb=" C4' G 21765 " pdb=" O3' G 21765 " pdb=" C2' G 21765 " both_signs ideal model delta sigma weight residual False -2.74 -1.84 -0.90 2.00e-01 2.50e+01 2.03e+01 chirality pdb=" C3' C 21470 " pdb=" C4' C 21470 " pdb=" O3' C 21470 " pdb=" C2' C 21470 " both_signs ideal model delta sigma weight residual False -2.74 -1.85 -0.89 2.00e-01 2.50e+01 1.98e+01 ... (remaining 19244 not shown) Planarity restraints: 13123 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" O4' RIA 1 64 " -0.724 2.00e-02 2.50e+03 6.08e-01 8.31e+03 pdb=" N9 RIA 1 64 " 0.926 2.00e-02 2.50e+03 pdb=" C1A RIA 1 64 " -0.174 2.00e-02 2.50e+03 pdb=" C2A RIA 1 64 " 0.195 2.00e-02 2.50e+03 pdb=" C3A RIA 1 64 " 0.611 2.00e-02 2.50e+03 pdb=" C4A RIA 1 64 " -0.440 2.00e-02 2.50e+03 pdb=" C5A RIA 1 64 " -0.071 2.00e-02 2.50e+03 pdb=" O2A RIA 1 64 " -0.952 2.00e-02 2.50e+03 pdb=" O3A RIA 1 64 " 0.629 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 5MC 21006 " 0.011 2.00e-02 2.50e+03 5.86e-01 7.72e+03 pdb=" C4' 5MC 21006 " -0.475 2.00e-02 2.50e+03 pdb=" O4' 5MC 21006 " -0.668 2.00e-02 2.50e+03 pdb=" C3' 5MC 21006 " 0.535 2.00e-02 2.50e+03 pdb=" O3' 5MC 21006 " 0.585 2.00e-02 2.50e+03 pdb=" C2' 5MC 21006 " 0.190 2.00e-02 2.50e+03 pdb=" O2' 5MC 21006 " -0.895 2.00e-02 2.50e+03 pdb=" C1' 5MC 21006 " -0.231 2.00e-02 2.50e+03 pdb=" N1 5MC 21006 " 0.947 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' MA6 21780 " 0.040 2.00e-02 2.50e+03 5.80e-01 7.58e+03 pdb=" C4' MA6 21780 " -0.491 2.00e-02 2.50e+03 pdb=" O4' MA6 21780 " -0.772 2.00e-02 2.50e+03 pdb=" C3' MA6 21780 " 0.551 2.00e-02 2.50e+03 pdb=" O3' MA6 21780 " 0.527 2.00e-02 2.50e+03 pdb=" C2' MA6 21780 " 0.244 2.00e-02 2.50e+03 pdb=" O2' MA6 21780 " -0.791 2.00e-02 2.50e+03 pdb=" C1' MA6 21780 " -0.238 2.00e-02 2.50e+03 pdb=" N9 MA6 21780 " 0.931 2.00e-02 2.50e+03 ... (remaining 13120 not shown) Histogram of nonbonded interaction distances: 0.82 - 1.63: 7 1.63 - 2.45: 214 2.45 - 3.27: 100946 3.27 - 4.08: 326513 4.08 - 4.90: 498266 Warning: very small nonbonded interaction distances. Nonbonded interactions: 925946 Sorted by model distance: nonbonded pdb=" C4'A U 3 16 " pdb=" CZ ARG o 38 " model vdw 0.817 3.700 nonbonded pdb=" C4'A U 3 16 " pdb=" NH2 ARG o 38 " model vdw 0.941 3.550 nonbonded pdb=" C5'A U 3 16 " pdb=" NH2 ARG o 38 " model vdw 0.992 3.520 nonbonded pdb=" O4 A U 3 16 " pdb=" CG ARG o 41 " model vdw 1.121 3.440 nonbonded pdb=" O4'A U 3 16 " pdb=" NE ARG o 38 " model vdw 1.228 2.520 ... (remaining 925941 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 10.680 Check model and map are aligned: 1.230 Set scattering table: 0.800 Process input model: 321.800 Find NCS groups from input model: 2.590 Set up NCS constraints: 0.280 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: 0.030 Load rotamer database and sin/cos tables:2.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 341.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 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 : 0.008 0.283 110051 Z= 0.510 Angle : 1.360 52.121 157771 Z= 0.876 Chirality : 0.101 1.024 19247 Planarity : 0.021 0.608 13123 Dihedral : 24.506 179.991 53721 Min Nonbonded Distance : 0.817 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 2.69 % Allowed : 8.20 % Favored : 89.11 % Rotamer: Outliers : 10.74 % Allowed : 14.94 % Favored : 74.32 % Cbeta Deviations : 0.75 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % 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: -1.95 (0.08), residues: 7928 helix: 0.48 (0.09), residues: 2725 sheet: -1.67 (0.12), residues: 1425 loop : -2.55 (0.09), residues: 3778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP I 112 HIS 0.010 0.002 HIS J 123 PHE 0.035 0.002 PHE K 41 TYR 0.025 0.002 TYR S 30 ARG 0.029 0.001 ARG H 139 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2722 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 733 poor density : 1989 time to evaluate : 6.690 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: A 21 ARG cc_start: 0.8199 (mtm110) cc_final: 0.7781 (mtp85) REVERT: A 24 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8866 (tp) REVERT: A 33 GLN cc_start: 0.8863 (OUTLIER) cc_final: 0.8422 (mm-40) REVERT: A 114 SER cc_start: 0.8947 (t) cc_final: 0.8739 (p) REVERT: A 148 ASP cc_start: 0.8733 (t70) cc_final: 0.8444 (t70) REVERT: A 151 SER cc_start: 0.9056 (t) cc_final: 0.8595 (p) REVERT: A 154 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7818 (mp0) REVERT: A 208 GLU cc_start: 0.7096 (tt0) cc_final: 0.6560 (tm-30) REVERT: B 24 PHE cc_start: 0.8138 (m-80) cc_final: 0.7671 (p90) REVERT: B 28 GLU cc_start: 0.8034 (tt0) cc_final: 0.7708 (tt0) REVERT: B 40 ASN cc_start: 0.8238 (m110) cc_final: 0.7620 (m-40) REVERT: B 66 VAL cc_start: 0.9146 (t) cc_final: 0.8917 (p) REVERT: B 72 ASP cc_start: 0.8124 (OUTLIER) cc_final: 0.7671 (m-30) REVERT: B 74 GLN cc_start: 0.8654 (mm-40) cc_final: 0.7912 (mm-40) REVERT: B 78 ASP cc_start: 0.8574 (m-30) cc_final: 0.8335 (m-30) REVERT: B 83 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8210 (mtpp) REVERT: B 104 ASP cc_start: 0.7947 (t0) cc_final: 0.7468 (t0) REVERT: B 105 PHE cc_start: 0.9276 (OUTLIER) cc_final: 0.8537 (m-80) REVERT: B 131 ASP cc_start: 0.8386 (m-30) cc_final: 0.8112 (m-30) REVERT: B 132 ASP cc_start: 0.8271 (t70) cc_final: 0.8009 (m-30) REVERT: B 155 TYR cc_start: 0.9118 (m-80) cc_final: 0.8779 (m-80) REVERT: B 157 GLN cc_start: 0.8834 (mt0) cc_final: 0.8618 (mt0) REVERT: B 174 ARG cc_start: 0.8049 (mtm110) cc_final: 0.7452 (mtp-110) REVERT: C 43 VAL cc_start: 0.8395 (t) cc_final: 0.7962 (p) REVERT: C 51 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8464 (mmtt) REVERT: C 60 GLU cc_start: 0.8175 (tt0) cc_final: 0.7735 (mp0) REVERT: C 72 GLN cc_start: 0.9075 (OUTLIER) cc_final: 0.8572 (mp10) REVERT: C 99 GLN cc_start: 0.8061 (OUTLIER) cc_final: 0.7859 (pt0) REVERT: C 113 ASN cc_start: 0.8297 (t0) cc_final: 0.7553 (t0) REVERT: C 125 GLU cc_start: 0.8301 (tt0) cc_final: 0.8050 (tt0) REVERT: C 131 ARG cc_start: 0.7805 (OUTLIER) cc_final: 0.7431 (ttm110) REVERT: C 135 ILE cc_start: 0.8677 (mt) cc_final: 0.8448 (mm) REVERT: C 173 ARG cc_start: 0.9044 (ttt90) cc_final: 0.8811 (tpt-90) REVERT: C 211 THR cc_start: 0.8730 (p) cc_final: 0.8287 (m) REVERT: C 216 LEU cc_start: 0.8861 (mt) cc_final: 0.8599 (mt) REVERT: C 234 LEU cc_start: 0.9070 (tp) cc_final: 0.8741 (tp) REVERT: C 236 GLU cc_start: 0.8259 (pt0) cc_final: 0.7767 (tm-30) REVERT: D 4 ILE cc_start: 0.7261 (mt) cc_final: 0.6773 (pt) REVERT: D 10 LYS cc_start: 0.8613 (tmtt) cc_final: 0.8360 (ttpp) REVERT: D 38 GLU cc_start: 0.8083 (tp30) cc_final: 0.7431 (tt0) REVERT: D 45 LYS cc_start: 0.8321 (tttt) cc_final: 0.7763 (ttmt) REVERT: D 47 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7037 (mm-30) REVERT: D 71 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8519 (tp) REVERT: D 75 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8330 (mtpp) REVERT: D 90 ARG cc_start: 0.7710 (mtt90) cc_final: 0.7215 (ttp-110) REVERT: D 105 MET cc_start: 0.8849 (mmm) cc_final: 0.8380 (tpp) REVERT: D 108 LYS cc_start: 0.8197 (mttt) cc_final: 0.7778 (mtmt) REVERT: D 143 ARG cc_start: 0.7176 (OUTLIER) cc_final: 0.6015 (tpt170) REVERT: D 162 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.8438 (tp-100) REVERT: D 223 LYS cc_start: 0.8495 (tttt) cc_final: 0.7900 (mmtm) REVERT: D 226 ARG cc_start: 0.7366 (OUTLIER) cc_final: 0.6967 (mmm160) REVERT: E 69 HIS cc_start: 0.7708 (m90) cc_final: 0.7504 (m170) REVERT: E 96 ASN cc_start: 0.8676 (OUTLIER) cc_final: 0.8456 (m110) REVERT: E 97 GLU cc_start: 0.8252 (mt-10) cc_final: 0.7799 (mt-10) REVERT: E 104 ASP cc_start: 0.7721 (t70) cc_final: 0.7502 (t0) REVERT: E 106 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8215 (mmtp) REVERT: E 108 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.7835 (pmt-80) REVERT: E 113 ARG cc_start: 0.8130 (OUTLIER) cc_final: 0.7893 (mtt90) REVERT: E 128 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8776 (ttmm) REVERT: E 130 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.7986 (mt0) REVERT: E 136 ILE cc_start: 0.8750 (mt) cc_final: 0.8543 (mt) REVERT: E 155 LYS cc_start: 0.8924 (OUTLIER) cc_final: 0.8336 (mptt) REVERT: E 188 ASN cc_start: 0.8932 (m110) cc_final: 0.8698 (m-40) REVERT: E 198 ARG cc_start: 0.8968 (OUTLIER) cc_final: 0.8412 (ttt180) REVERT: E 199 GLU cc_start: 0.8475 (mt-10) cc_final: 0.7793 (mt-10) REVERT: E 200 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7056 (mmt180) REVERT: E 206 ASP cc_start: 0.8571 (OUTLIER) cc_final: 0.8359 (m-30) REVERT: E 221 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8233 (mpt-90) REVERT: E 230 GLU cc_start: 0.7743 (tp30) cc_final: 0.7526 (mm-30) REVERT: E 245 LYS cc_start: 0.8445 (tttt) cc_final: 0.8031 (tptt) REVERT: E 251 GLU cc_start: 0.8114 (tt0) cc_final: 0.7764 (tt0) REVERT: F 43 LYS cc_start: 0.8194 (mttt) cc_final: 0.7974 (mttm) REVERT: F 46 ASN cc_start: 0.8388 (t0) cc_final: 0.8074 (t0) REVERT: F 78 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7551 (ttm110) REVERT: F 82 LYS cc_start: 0.8890 (tttt) cc_final: 0.8494 (mptt) REVERT: F 85 ARG cc_start: 0.8161 (ptp-110) cc_final: 0.7853 (ptp-110) REVERT: F 100 MET cc_start: 0.9204 (ptt) cc_final: 0.8834 (ptt) REVERT: F 119 THR cc_start: 0.8691 (m) cc_final: 0.8471 (m) REVERT: F 128 ASP cc_start: 0.8114 (t70) cc_final: 0.7535 (m-30) REVERT: F 137 ASP cc_start: 0.8465 (OUTLIER) cc_final: 0.8159 (m-30) REVERT: F 146 GLU cc_start: 0.8403 (tt0) cc_final: 0.8176 (tt0) REVERT: F 150 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.8216 (mmm-85) REVERT: F 158 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7431 (ptm160) REVERT: F 187 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8205 (ptt180) REVERT: F 190 LYS cc_start: 0.8589 (mttt) cc_final: 0.7651 (mtmt) REVERT: F 207 SER cc_start: 0.8638 (t) cc_final: 0.8424 (t) REVERT: F 216 LYS cc_start: 0.8589 (tttt) cc_final: 0.8009 (tttp) REVERT: F 220 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7685 (mt-10) REVERT: F 225 SER cc_start: 0.9360 (t) cc_final: 0.9020 (m) REVERT: G 20 ASP cc_start: 0.8518 (t70) cc_final: 0.7998 (t70) REVERT: G 31 ARG cc_start: 0.7469 (ptt90) cc_final: 0.7189 (ptt90) REVERT: G 34 GLN cc_start: 0.7019 (mt0) cc_final: 0.6782 (mt0) REVERT: G 37 ASP cc_start: 0.8302 (p0) cc_final: 0.7991 (p0) REVERT: G 48 TYR cc_start: 0.8182 (m-80) cc_final: 0.7869 (m-10) REVERT: G 50 PHE cc_start: 0.8078 (m-80) cc_final: 0.7877 (m-80) REVERT: G 51 LYS cc_start: 0.8318 (tttt) cc_final: 0.8077 (tttp) REVERT: G 57 ASP cc_start: 0.8525 (t70) cc_final: 0.7201 (t70) REVERT: G 58 LYS cc_start: 0.8987 (mttt) cc_final: 0.8747 (mtmm) REVERT: G 59 GLN cc_start: 0.8627 (mp10) cc_final: 0.7678 (mp10) REVERT: G 71 THR cc_start: 0.8853 (p) cc_final: 0.8538 (t) REVERT: G 84 TYR cc_start: 0.8885 (t80) cc_final: 0.8160 (t80) REVERT: G 91 GLU cc_start: 0.8328 (tt0) cc_final: 0.7926 (tt0) REVERT: G 106 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8161 (mt) REVERT: G 111 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8328 (mt) REVERT: G 115 LYS cc_start: 0.7806 (mttt) cc_final: 0.7593 (mttp) REVERT: G 116 LYS cc_start: 0.8427 (tttt) cc_final: 0.7926 (tttm) REVERT: G 119 GLN cc_start: 0.7426 (mt0) cc_final: 0.7050 (mt0) REVERT: G 150 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7516 (mp0) REVERT: G 151 ASP cc_start: 0.7275 (m-30) cc_final: 0.6443 (t0) REVERT: G 154 ARG cc_start: 0.8136 (OUTLIER) cc_final: 0.7881 (mtt90) REVERT: G 177 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.8412 (mtt180) REVERT: G 189 GLN cc_start: 0.8092 (OUTLIER) cc_final: 0.7866 (tm-30) REVERT: G 203 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7406 (mt-10) REVERT: G 223 LYS cc_start: 0.6846 (tttp) cc_final: 0.6429 (tttm) REVERT: G 225 GLU cc_start: 0.7081 (mm-30) cc_final: 0.6752 (mm-30) REVERT: H 38 LEU cc_start: 0.7585 (OUTLIER) cc_final: 0.7374 (tp) REVERT: H 42 GLN cc_start: 0.7756 (mt0) cc_final: 0.7504 (mm-40) REVERT: H 47 ARG cc_start: 0.8029 (ptt90) cc_final: 0.7363 (ttp-110) REVERT: H 48 GLU cc_start: 0.7857 (pt0) cc_final: 0.7579 (tm-30) REVERT: H 71 HIS cc_start: 0.7749 (OUTLIER) cc_final: 0.7527 (m170) REVERT: H 96 ARG cc_start: 0.7899 (mtt90) cc_final: 0.7568 (mtt90) REVERT: H 116 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8010 (mpt90) REVERT: H 125 ILE cc_start: 0.8028 (mt) cc_final: 0.7702 (mt) REVERT: H 127 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7608 (tt0) REVERT: H 128 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7707 (m-30) REVERT: I 22 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.8645 (ptt180) REVERT: I 28 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7241 (mt-10) REVERT: I 47 ARG cc_start: 0.9056 (OUTLIER) cc_final: 0.8470 (tmt170) REVERT: I 92 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.7562 (ttp-170) REVERT: I 113 TYR cc_start: 0.8820 (t80) cc_final: 0.8242 (t80) REVERT: I 116 HIS cc_start: 0.8007 (t70) cc_final: 0.7646 (t70) REVERT: I 152 LYS cc_start: 0.8659 (ttmt) cc_final: 0.8142 (tptp) REVERT: I 165 ARG cc_start: 0.7917 (mmt90) cc_final: 0.7604 (mtm110) REVERT: I 176 GLN cc_start: 0.9142 (OUTLIER) cc_final: 0.8867 (mm-40) REVERT: I 179 ARG cc_start: 0.8994 (OUTLIER) cc_final: 0.7411 (tpp-160) REVERT: I 183 TYR cc_start: 0.9131 (p90) cc_final: 0.8649 (p90) REVERT: I 186 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7765 (mt-10) REVERT: J 3 ARG cc_start: 0.7656 (tmm-80) cc_final: 0.7360 (tmm-80) REVERT: J 16 LYS cc_start: 0.8498 (ttmt) cc_final: 0.8086 (mptt) REVERT: J 37 LYS cc_start: 0.9167 (OUTLIER) cc_final: 0.8711 (tttp) REVERT: J 66 ASP cc_start: 0.8413 (t70) cc_final: 0.8157 (t70) REVERT: J 88 GLU cc_start: 0.8175 (mp0) cc_final: 0.7970 (mp0) REVERT: J 94 ASP cc_start: 0.8733 (t70) cc_final: 0.8465 (t0) REVERT: J 102 GLU cc_start: 0.8517 (mp0) cc_final: 0.8273 (mp0) REVERT: J 131 GLN cc_start: 0.8832 (OUTLIER) cc_final: 0.8619 (mp10) REVERT: J 143 ILE cc_start: 0.9405 (mm) cc_final: 0.8998 (mm) REVERT: J 156 ILE cc_start: 0.9432 (mt) cc_final: 0.9211 (mp) REVERT: J 158 PHE cc_start: 0.9412 (m-80) cc_final: 0.8756 (m-80) REVERT: K 14 HIS cc_start: 0.7639 (t-90) cc_final: 0.7066 (t-90) REVERT: K 18 GLU cc_start: 0.8199 (mp0) cc_final: 0.6984 (mp0) REVERT: K 34 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.6615 (mm-30) REVERT: L 46 LYS cc_start: 0.8500 (mttt) cc_final: 0.7933 (mtpp) REVERT: L 91 LEU cc_start: 0.9204 (mt) cc_final: 0.8974 (mt) REVERT: L 117 VAL cc_start: 0.8989 (OUTLIER) cc_final: 0.8577 (m) REVERT: L 125 VAL cc_start: 0.9190 (OUTLIER) cc_final: 0.8927 (p) REVERT: M 26 ARG cc_start: 0.7165 (OUTLIER) cc_final: 0.6883 (mmm160) REVERT: M 34 LEU cc_start: 0.7681 (OUTLIER) cc_final: 0.7299 (mt) REVERT: M 71 LEU cc_start: 0.7891 (mt) cc_final: 0.7604 (mt) REVERT: N 1 MET cc_start: 0.6453 (ppp) cc_final: 0.4650 (ppp) REVERT: N 11 MET cc_start: 0.8947 (ptp) cc_final: 0.8375 (ptm) REVERT: N 53 LEU cc_start: 0.8185 (mm) cc_final: 0.7969 (mt) REVERT: N 89 TYR cc_start: 0.8893 (t80) cc_final: 0.8556 (t80) REVERT: N 106 ARG cc_start: 0.8121 (ttm110) cc_final: 0.7882 (ttm110) REVERT: N 115 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8810 (tp) REVERT: N 116 ILE cc_start: 0.8872 (OUTLIER) cc_final: 0.8441 (mp) REVERT: N 122 ILE cc_start: 0.9334 (mt) cc_final: 0.9121 (mt) REVERT: O 46 MET cc_start: 0.9095 (mtp) cc_final: 0.8715 (mtt) REVERT: O 61 MET cc_start: 0.8312 (ttm) cc_final: 0.8065 (ttm) REVERT: O 71 CYS cc_start: 0.8670 (m) cc_final: 0.8382 (m) REVERT: O 72 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.7807 (mmtm) REVERT: O 92 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8840 (ttmt) REVERT: O 114 ARG cc_start: 0.8912 (OUTLIER) cc_final: 0.8615 (mmt180) REVERT: O 128 LYS cc_start: 0.8878 (tttt) cc_final: 0.8542 (tttm) REVERT: P 22 LEU cc_start: 0.7533 (tt) cc_final: 0.7242 (tp) REVERT: P 23 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7760 (pm20) REVERT: P 49 LEU cc_start: 0.6728 (OUTLIER) cc_final: 0.6303 (pt) REVERT: P 57 MET cc_start: 0.8648 (mmm) cc_final: 0.8169 (mmm) REVERT: P 59 LYS cc_start: 0.8063 (tppp) cc_final: 0.7748 (mttp) REVERT: P 72 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7329 (mttp) REVERT: P 77 ARG cc_start: 0.8129 (mtp-110) cc_final: 0.7837 (mtm180) REVERT: P 88 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7480 (tm-30) REVERT: P 100 LYS cc_start: 0.8036 (tttm) cc_final: 0.7602 (tttm) REVERT: P 101 VAL cc_start: 0.8833 (t) cc_final: 0.8581 (m) REVERT: P 103 ASN cc_start: 0.8180 (m110) cc_final: 0.7043 (m110) REVERT: P 108 ARG cc_start: 0.7971 (mtm180) cc_final: 0.7484 (mtp85) REVERT: P 123 TYR cc_start: 0.9353 (p90) cc_final: 0.9141 (p90) REVERT: Q 36 ILE cc_start: 0.9363 (tt) cc_final: 0.9153 (tt) REVERT: Q 42 GLU cc_start: 0.8459 (tp30) cc_final: 0.7876 (tp30) REVERT: Q 46 PHE cc_start: 0.8491 (m-80) cc_final: 0.7896 (m-80) REVERT: Q 79 TYR cc_start: 0.8638 (m-80) cc_final: 0.8243 (m-80) REVERT: Q 82 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.8519 (mtp180) REVERT: Q 92 TYR cc_start: 0.8891 (t80) cc_final: 0.8618 (t80) REVERT: Q 94 GLN cc_start: 0.8863 (tm130) cc_final: 0.8513 (tm-30) REVERT: Q 101 SER cc_start: 0.8909 (t) cc_final: 0.8654 (p) REVERT: Q 125 GLU cc_start: 0.8645 (tt0) cc_final: 0.8312 (mt-10) REVERT: Q 127 LYS cc_start: 0.9183 (OUTLIER) cc_final: 0.8747 (tmtt) REVERT: Q 137 ARG cc_start: 0.8958 (OUTLIER) cc_final: 0.8639 (mmm160) REVERT: R 25 THR cc_start: 0.9142 (p) cc_final: 0.8922 (p) REVERT: R 26 MET cc_start: 0.8680 (mpt) cc_final: 0.8312 (mtp) REVERT: R 45 ARG cc_start: 0.8820 (ttt-90) cc_final: 0.8460 (ttt180) REVERT: R 58 MET cc_start: 0.8396 (mmm) cc_final: 0.8176 (tpp) REVERT: R 78 ARG cc_start: 0.8124 (mpt-90) cc_final: 0.7808 (mmp80) REVERT: R 80 ARG cc_start: 0.7503 (tpp80) cc_final: 0.7005 (ttp80) REVERT: R 89 SER cc_start: 0.8692 (m) cc_final: 0.8272 (p) REVERT: S 23 ASP cc_start: 0.8228 (m-30) cc_final: 0.8024 (t0) REVERT: S 33 THR cc_start: 0.9048 (p) cc_final: 0.8840 (p) REVERT: S 53 ASP cc_start: 0.8198 (t70) cc_final: 0.7849 (t0) REVERT: S 60 GLU cc_start: 0.7797 (tt0) cc_final: 0.7567 (tp30) REVERT: S 70 VAL cc_start: 0.7660 (t) cc_final: 0.7340 (t) REVERT: S 71 GLN cc_start: 0.8604 (mt0) cc_final: 0.8250 (tp40) REVERT: S 76 PRO cc_start: 0.7188 (Cg_endo) cc_final: 0.6979 (Cg_exo) REVERT: S 80 LYS cc_start: 0.8893 (mtpt) cc_final: 0.8434 (mmmt) REVERT: S 90 LYS cc_start: 0.8198 (mptt) cc_final: 0.7965 (mmtt) REVERT: S 91 ASP cc_start: 0.7478 (t0) cc_final: 0.6780 (t70) REVERT: S 94 ASP cc_start: 0.7772 (p0) cc_final: 0.7316 (p0) REVERT: S 110 ARG cc_start: 0.6893 (ttp-110) cc_final: 0.6132 (ttp80) REVERT: S 114 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.6912 (mp0) REVERT: S 123 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8414 (ttp80) REVERT: S 136 GLN cc_start: 0.8413 (OUTLIER) cc_final: 0.7214 (mp10) REVERT: T 5 SER cc_start: 0.9291 (m) cc_final: 0.8683 (p) REVERT: T 8 ASP cc_start: 0.8342 (m-30) cc_final: 0.7499 (m-30) REVERT: T 33 TYR cc_start: 0.8827 (p90) cc_final: 0.8106 (p90) REVERT: T 56 LYS cc_start: 0.8846 (tttt) cc_final: 0.8560 (tttt) REVERT: T 68 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8259 (mmt180) REVERT: T 78 LYS cc_start: 0.8783 (tttp) cc_final: 0.8580 (tttm) REVERT: T 84 LYS cc_start: 0.8895 (tptt) cc_final: 0.8586 (tttp) REVERT: T 86 ARG cc_start: 0.8666 (OUTLIER) cc_final: 0.8276 (mtp85) REVERT: T 92 LYS cc_start: 0.8777 (mttp) cc_final: 0.8435 (mttt) REVERT: U 84 MET cc_start: 0.8915 (ttm) cc_final: 0.8642 (ttm) REVERT: V 7 GLN cc_start: 0.8060 (pt0) cc_final: 0.7757 (pm20) REVERT: V 12 TYR cc_start: 0.9446 (OUTLIER) cc_final: 0.8277 (p90) REVERT: V 21 ASN cc_start: 0.8336 (t0) cc_final: 0.7612 (t0) REVERT: V 38 GLN cc_start: 0.8804 (mm110) cc_final: 0.8453 (mm-40) REVERT: V 76 ASP cc_start: 0.8485 (m-30) cc_final: 0.8121 (m-30) REVERT: W 5 SER cc_start: 0.8883 (t) cc_final: 0.8673 (t) REVERT: W 23 ARG cc_start: 0.8303 (mmm160) cc_final: 0.8101 (mtt-85) REVERT: W 28 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.6410 (ttp-170) REVERT: W 32 LYS cc_start: 0.8842 (mtmt) cc_final: 0.8580 (mtmt) REVERT: W 47 ILE cc_start: 0.9010 (OUTLIER) cc_final: 0.8760 (mp) REVERT: W 49 GLU cc_start: 0.8155 (tt0) cc_final: 0.7884 (tt0) REVERT: W 56 HIS cc_start: 0.8466 (m-70) cc_final: 0.8176 (m-70) REVERT: W 88 LYS cc_start: 0.8234 (OUTLIER) cc_final: 0.7951 (mmtt) REVERT: W 112 ASP cc_start: 0.8496 (p0) cc_final: 0.8103 (p0) REVERT: W 118 ARG cc_start: 0.8546 (mtm110) cc_final: 0.8253 (mtm-85) REVERT: W 119 LYS cc_start: 0.9108 (mttp) cc_final: 0.8776 (mttm) REVERT: X 60 GLU cc_start: 0.8428 (mm-30) cc_final: 0.8221 (mm-30) REVERT: X 62 LYS cc_start: 0.8494 (OUTLIER) cc_final: 0.8094 (mtpp) REVERT: X 68 ILE cc_start: 0.9356 (mp) cc_final: 0.9032 (mm) REVERT: X 100 ASP cc_start: 0.8828 (OUTLIER) cc_final: 0.7938 (t0) REVERT: X 112 LYS cc_start: 0.8809 (mtpt) cc_final: 0.8503 (mmtt) REVERT: Y 38 ASP cc_start: 0.8316 (t70) cc_final: 0.7922 (t70) REVERT: Y 43 LYS cc_start: 0.8452 (mtpt) cc_final: 0.8080 (mptt) REVERT: Y 46 GLU cc_start: 0.8207 (pt0) cc_final: 0.7918 (pt0) REVERT: Y 52 LYS cc_start: 0.8582 (ttpt) cc_final: 0.8331 (tttp) REVERT: Y 61 ARG cc_start: 0.8130 (ttt90) cc_final: 0.7735 (mmm160) REVERT: Y 77 ASN cc_start: 0.8937 (m-40) cc_final: 0.8697 (m110) REVERT: Y 84 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8581 (ptpt) REVERT: Y 90 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.8386 (mtt180) REVERT: Y 117 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8680 (mmtm) REVERT: Z 46 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7654 (ttmt) REVERT: Z 47 PHE cc_start: 0.8476 (t80) cc_final: 0.8170 (t80) REVERT: Z 51 MET cc_start: 0.8513 (mmm) cc_final: 0.8068 (mmm) REVERT: Z 71 LEU cc_start: 0.7905 (mt) cc_final: 0.7411 (mt) REVERT: a 11 ASN cc_start: 0.8633 (t0) cc_final: 0.8405 (t0) REVERT: a 27 SER cc_start: 0.9224 (m) cc_final: 0.8897 (m) REVERT: a 28 ARG cc_start: 0.8419 (ttt90) cc_final: 0.8142 (ttt180) REVERT: a 38 ARG cc_start: 0.9140 (OUTLIER) cc_final: 0.8853 (mmt-90) REVERT: a 39 MET cc_start: 0.8610 (mmt) cc_final: 0.8346 (tpt) REVERT: a 43 ASN cc_start: 0.9072 (m-40) cc_final: 0.8830 (m-40) REVERT: a 46 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7643 (mt-10) REVERT: a 51 ARG cc_start: 0.7944 (ttt-90) cc_final: 0.7732 (ttt-90) REVERT: a 64 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8526 (tm) REVERT: a 83 ILE cc_start: 0.9440 (OUTLIER) cc_final: 0.9209 (mt) REVERT: b 15 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7929 (mm-30) REVERT: b 17 ARG cc_start: 0.8414 (ptt90) cc_final: 0.8131 (mtm-85) REVERT: b 18 LYS cc_start: 0.8669 (mtmm) cc_final: 0.8272 (mtpt) REVERT: b 43 ILE cc_start: 0.8274 (OUTLIER) cc_final: 0.7792 (mt) REVERT: b 44 THR cc_start: 0.7787 (OUTLIER) cc_final: 0.7384 (p) REVERT: b 51 GLN cc_start: 0.8851 (mt0) cc_final: 0.8591 (mt0) REVERT: b 55 THR cc_start: 0.8808 (p) cc_final: 0.8471 (t) REVERT: b 63 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8438 (mt) REVERT: b 64 CYS cc_start: 0.8212 (m) cc_final: 0.7610 (p) REVERT: b 80 ARG cc_start: 0.8387 (ttm110) cc_final: 0.7973 (ttm110) REVERT: c 14 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8477 (tppt) REVERT: c 40 ILE cc_start: 0.8606 (mm) cc_final: 0.8317 (mm) REVERT: d 6 VAL cc_start: 0.9350 (t) cc_final: 0.9073 (t) REVERT: d 41 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.9026 (mp10) REVERT: e 24 GLN cc_start: 0.8335 (OUTLIER) cc_final: 0.7915 (mm-40) REVERT: e 29 GLN cc_start: 0.7834 (tt0) cc_final: 0.7619 (tt0) REVERT: e 35 TYR cc_start: 0.9157 (t80) cc_final: 0.8695 (t80) REVERT: e 36 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8305 (mmtt) REVERT: e 47 VAL cc_start: 0.7266 (m) cc_final: 0.7034 (t) REVERT: e 55 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8580 (tppp) REVERT: f 81 LYS cc_start: 0.6064 (OUTLIER) cc_final: 0.5391 (pttm) REVERT: f 94 LYS cc_start: 0.7814 (mttp) cc_final: 0.7581 (mmmt) REVERT: f 96 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7729 (mtmt) REVERT: f 128 ILE cc_start: 0.8256 (mt) cc_final: 0.7740 (pt) REVERT: f 144 SER cc_start: 0.7540 (m) cc_final: 0.6595 (p) REVERT: f 146 PHE cc_start: 0.8036 (m-80) cc_final: 0.7728 (m-80) REVERT: g 54 GLN cc_start: 0.7447 (OUTLIER) cc_final: 0.7005 (pt0) REVERT: g 63 LYS cc_start: 0.8933 (mmtt) cc_final: 0.8579 (mtpt) REVERT: g 71 ASP cc_start: 0.8405 (t70) cc_final: 0.7680 (t0) REVERT: g 150 ASP cc_start: 0.7974 (t70) cc_final: 0.7559 (t0) REVERT: g 179 MET cc_start: 0.8854 (mmt) cc_final: 0.8331 (mmp) REVERT: g 181 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7864 (mtmm) REVERT: g 223 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8611 (mmmm) REVERT: g 242 ASP cc_start: 0.8492 (t70) cc_final: 0.8262 (m-30) REVERT: g 268 LYS cc_start: 0.8397 (mttt) cc_final: 0.8186 (mttt) REVERT: g 277 LEU cc_start: 0.8913 (tt) cc_final: 0.8567 (tp) REVERT: g 282 LYS cc_start: 0.8984 (mtmt) cc_final: 0.8783 (mttm) REVERT: h 1 MET cc_start: 0.8811 (ttt) cc_final: 0.8591 (ttt) REVERT: h 12 ARG cc_start: 0.7935 (mpt-90) cc_final: 0.7622 (mmt-90) REVERT: h 16 LYS cc_start: 0.8119 (OUTLIER) cc_final: 0.7800 (mmmm) REVERT: i 3 LYS cc_start: 0.4667 (OUTLIER) cc_final: 0.4358 (ptmt) REVERT: i 7 LYS cc_start: 0.8263 (mttt) cc_final: 0.7834 (mttt) REVERT: i 14 ARG cc_start: 0.8764 (mpp80) cc_final: 0.8303 (mtt180) REVERT: i 23 LYS cc_start: 0.7253 (OUTLIER) cc_final: 0.7044 (mtmt) REVERT: i 29 LYS cc_start: 0.8270 (pttt) cc_final: 0.8048 (ptmt) REVERT: i 39 THR cc_start: 0.8690 (OUTLIER) cc_final: 0.8428 (p) REVERT: i 40 LYS cc_start: 0.8903 (pttt) cc_final: 0.8556 (ptmm) REVERT: i 56 LYS cc_start: 0.7020 (OUTLIER) cc_final: 0.6736 (mtmm) REVERT: i 64 LYS cc_start: 0.8800 (tttt) cc_final: 0.8578 (tttm) REVERT: i 65 LEU cc_start: 0.8499 (mp) cc_final: 0.8277 (mt) REVERT: i 67 LYS cc_start: 0.8603 (mtpt) cc_final: 0.8309 (mtmt) REVERT: i 71 MET cc_start: 0.7762 (mtt) cc_final: 0.7479 (mtt) REVERT: i 73 GLN cc_start: 0.8516 (tt0) cc_final: 0.8196 (tt0) REVERT: i 88 GLN cc_start: 0.8533 (mt0) cc_final: 0.8244 (mt0) REVERT: i 90 ASP cc_start: 0.8551 (OUTLIER) cc_final: 0.8292 (p0) REVERT: i 99 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7776 (mt-10) REVERT: j 39 TYR cc_start: 0.4236 (OUTLIER) cc_final: 0.3570 (t80) REVERT: j 84 ASP cc_start: 0.3634 (OUTLIER) cc_final: 0.2924 (m-30) REVERT: j 86 SER cc_start: 0.2768 (t) cc_final: 0.2177 (m) REVERT: j 95 ILE cc_start: 0.7198 (mt) cc_final: 0.6990 (mt) REVERT: j 124 GLU cc_start: 0.2471 (OUTLIER) cc_final: 0.2252 (pt0) REVERT: j 163 LYS cc_start: 0.4518 (OUTLIER) cc_final: 0.4147 (ttmm) REVERT: j 219 LYS cc_start: 0.3609 (mptt) cc_final: 0.3062 (mttm) REVERT: j 251 ILE cc_start: 0.0784 (OUTLIER) cc_final: 0.0499 (pt) REVERT: k 252 ASP cc_start: 0.2913 (p0) cc_final: 0.2608 (p0) REVERT: k 307 ARG cc_start: 0.0144 (ttm170) cc_final: -0.1421 (pmt-80) REVERT: k 356 ARG cc_start: 0.1831 (mtt-85) cc_final: 0.1397 (mmt180) REVERT: k 455 LYS cc_start: 0.1036 (mttt) cc_final: 0.0345 (ptpt) REVERT: k 474 ARG cc_start: 0.2120 (mtt180) cc_final: 0.1543 (mtp85) REVERT: k 482 MET cc_start: 0.2818 (mtp) cc_final: 0.2333 (tmm) REVERT: k 495 ILE cc_start: 0.0371 (OUTLIER) cc_final: 0.0111 (tt) REVERT: l 257 MET cc_start: 0.0917 (ptm) cc_final: 0.0477 (mtt) REVERT: m 24 LYS cc_start: 0.6267 (OUTLIER) cc_final: 0.5471 (mmtt) REVERT: m 71 LYS cc_start: 0.4395 (OUTLIER) cc_final: 0.4042 (pttm) REVERT: m 81 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6678 (tt0) REVERT: m 84 LYS cc_start: 0.7872 (ttpp) cc_final: 0.6606 (mmtt) REVERT: m 132 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7317 (tp) REVERT: o 217 GLN cc_start: -0.0364 (OUTLIER) cc_final: -0.0621 (mm-40) REVERT: o 239 GLN cc_start: 0.1066 (OUTLIER) cc_final: 0.0840 (tm-30) REVERT: p 616 ASP cc_start: 0.1853 (OUTLIER) cc_final: 0.1573 (p0) REVERT: p 724 MET cc_start: -0.0460 (mmt) cc_final: -0.0740 (mmt) REVERT: q 656 LEU cc_start: 0.1376 (OUTLIER) cc_final: 0.0812 (mt) REVERT: q 682 MET cc_start: -0.0032 (mtp) cc_final: -0.0555 (tpp) REVERT: q 783 GLU cc_start: -0.0191 (OUTLIER) cc_final: -0.0971 (mp0) outliers start: 733 outliers final: 202 residues processed: 2418 average time/residue: 1.0955 time to fit residues: 4416.4676 Evaluate side-chains 1804 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 1486 time to evaluate : 6.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 154 GLU Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 162 CYS Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 105 PHE Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 160 HIS Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 72 GLN Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 99 GLN Chi-restraints excluded: chain C residue 131 ARG Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 206 THR Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 31 GLU Chi-restraints excluded: chain D residue 70 THR Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 81 ARG Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain D residue 226 ARG Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 96 ASN Chi-restraints excluded: chain E residue 106 LYS Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 128 LYS Chi-restraints excluded: chain E residue 130 GLN Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 220 THR Chi-restraints excluded: chain E residue 221 ARG Chi-restraints excluded: chain F residue 40 GLN Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 78 ARG Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 121 GLU Chi-restraints excluded: chain F residue 137 ASP Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 150 ARG Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain F residue 187 ARG Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain F residue 219 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 67 VAL Chi-restraints excluded: chain G residue 75 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 154 ARG Chi-restraints excluded: chain G residue 170 THR Chi-restraints excluded: chain G residue 177 ARG Chi-restraints excluded: chain G residue 189 GLN Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 19 GLN Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 128 ASP Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 47 ARG Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 92 ARG Chi-restraints excluded: chain I residue 176 GLN Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 6 ARG Chi-restraints excluded: chain J residue 7 THR Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 37 LYS Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 142 ASN Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 70 ILE Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 26 ARG Chi-restraints excluded: chain M residue 34 LEU Chi-restraints excluded: chain M residue 52 LEU Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 121 ARG Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 92 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 112 ILE Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 72 LYS Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain Q residue 137 ARG Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 123 ARG Chi-restraints excluded: chain S residue 136 GLN Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 68 ARG Chi-restraints excluded: chain T residue 86 ARG Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 74 GLU Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 24 GLN Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 88 LYS Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 62 LYS Chi-restraints excluded: chain X residue 72 VAL Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 100 ASP Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 8 ARG Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 74 LEU Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain a residue 12 LYS Chi-restraints excluded: chain a residue 38 ARG Chi-restraints excluded: chain a residue 59 TYR Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 63 LEU Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 17 GLN Chi-restraints excluded: chain e residue 24 GLN Chi-restraints excluded: chain e residue 36 LYS Chi-restraints excluded: chain e residue 55 LYS Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 87 THR Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain g residue 54 GLN Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 130 LYS Chi-restraints excluded: chain g residue 181 LYS Chi-restraints excluded: chain g residue 196 GLU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 223 LYS Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain h residue 13 LEU Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 3 LYS Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 56 LYS Chi-restraints excluded: chain i residue 77 ILE Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 109 LEU Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 27 ILE Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain j residue 169 LEU Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 251 ILE Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 318 ILE Chi-restraints excluded: chain k residue 432 ILE Chi-restraints excluded: chain k residue 495 ILE Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 24 LYS Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 81 GLU Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 72 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 152 THR Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 217 GLN Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 278 THR Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 384 LEU Chi-restraints excluded: chain p residue 77 GLN Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 489 VAL Chi-restraints excluded: chain p residue 616 ASP Chi-restraints excluded: chain q residue 258 LEU Chi-restraints excluded: chain q residue 273 GLN Chi-restraints excluded: chain q residue 305 ASP Chi-restraints excluded: chain q residue 335 THR Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 630 ILE Chi-restraints excluded: chain q residue 656 LEU Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 829 optimal weight: 20.0000 chunk 744 optimal weight: 20.0000 chunk 413 optimal weight: 7.9990 chunk 254 optimal weight: 1.9990 chunk 502 optimal weight: 0.9980 chunk 397 optimal weight: 0.9980 chunk 769 optimal weight: 10.0000 chunk 297 optimal weight: 4.9990 chunk 468 optimal weight: 8.9990 chunk 572 optimal weight: 0.9980 chunk 891 optimal weight: 5.9990 overall best weight: 1.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN A 109 ASN A 131 GLN A 213 GLN B 124 ASN B 177 GLN C 64 HIS C 92 GLN C 233 ASN ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 159 HIS D 162 GLN D 165 ASN E 112 HIS E 130 GLN F 65 GLN F 102 ASN F 133 GLN F 188 ASN G 22 HIS ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 139 ASN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 74 GLN H 108 GLN H 110 GLN H 150 GLN H 170 GLN I 32 GLN I 64 ASN I 88 ASN I 94 ASN ** I 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 110 GLN J 131 GLN J 142 ASN J 155 HIS K 39 ASN K 85 HIS L 14 GLN L 18 HIS M 69 GLN M 87 GLN N 62 GLN N 69 ASN N 151 ASN O 24 ASN O 80 HIS P 82 ASN Q 40 GLN ** R 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 75 ASN S 78 HIS S 87 ASN S 99 HIS S 136 GLN T 17 ASN ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 64 HIS U 20 HIS V 33 GLN W 12 ASN W 24 GLN W 39 GLN W 42 GLN W 56 HIS W 80 ASN Y 29 HIS a 17 HIS a 80 HIS ** b 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 31 HIS b 42 ASN c 43 ASN d 37 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 46 ASN f 95 HIS g 51 ASN ** g 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 203 ASN g 234 HIS i 85 GLN j 60 GLN j 103 GLN j 109 HIS k 98 GLN ** k 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 197 HIS k 286 GLN k 295 ASN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 415 GLN l 224 ASN l 252 ASN ** m 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 94 ASN m 134 HIS o 194 GLN o 243 GLN o 394 ASN o 403 GLN o 445 GLN p 135 ASN ** p 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 467 ASN p 592 ASN p 705 HIS p 712 GLN q 323 ASN q 495 ASN ** q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 582 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 610 GLN s 106 ASN s 145 HIS Total number of N/Q/H flips: 101 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8093 moved from start: 0.2007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 110051 Z= 0.251 Angle : 0.853 24.888 157771 Z= 0.448 Chirality : 0.044 0.341 19247 Planarity : 0.007 0.143 13123 Dihedral : 24.667 179.817 38796 Min Nonbonded Distance : 1.667 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.95 % Allowed : 7.08 % Favored : 91.98 % Rotamer: Outliers : 7.42 % Allowed : 19.55 % Favored : 73.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.58 % Twisted General : 0.04 % 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: -0.69 (0.09), residues: 7928 helix: 2.19 (0.10), residues: 2745 sheet: -1.39 (0.12), residues: 1493 loop : -2.22 (0.09), residues: 3690 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP M 91 HIS 0.014 0.001 HIS J 124 PHE 0.030 0.002 PHE A 203 TYR 0.018 0.002 TYR K 63 ARG 0.008 0.001 ARG G 202 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2072 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 506 poor density : 1566 time to evaluate : 6.789 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: A 21 ARG cc_start: 0.8204 (mtm110) cc_final: 0.7781 (mtp85) REVERT: A 33 GLN cc_start: 0.8973 (OUTLIER) cc_final: 0.8578 (mm-40) REVERT: A 71 GLU cc_start: 0.7727 (mp0) cc_final: 0.7162 (pm20) REVERT: A 148 ASP cc_start: 0.8641 (t70) cc_final: 0.8404 (t0) REVERT: A 180 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8332 (mm-30) REVERT: B 24 PHE cc_start: 0.8451 (m-80) cc_final: 0.7914 (p90) REVERT: B 31 ASP cc_start: 0.8020 (OUTLIER) cc_final: 0.7557 (t0) REVERT: B 40 ASN cc_start: 0.7943 (m110) cc_final: 0.7560 (m-40) REVERT: B 72 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7775 (m-30) REVERT: B 74 GLN cc_start: 0.8502 (mm-40) cc_final: 0.8162 (mm-40) REVERT: B 78 ASP cc_start: 0.8599 (m-30) cc_final: 0.8386 (m-30) REVERT: B 131 ASP cc_start: 0.7743 (OUTLIER) cc_final: 0.6321 (m-30) REVERT: B 132 ASP cc_start: 0.8139 (OUTLIER) cc_final: 0.7706 (m-30) REVERT: B 152 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8185 (mtm110) REVERT: B 174 ARG cc_start: 0.7664 (mtm110) cc_final: 0.7451 (mtm110) REVERT: B 198 GLU cc_start: 0.8172 (tt0) cc_final: 0.7817 (mt-10) REVERT: B 202 LYS cc_start: 0.8543 (pttt) cc_final: 0.8188 (ptmt) REVERT: B 214 LYS cc_start: 0.8778 (mmtt) cc_final: 0.8403 (tppp) REVERT: C 51 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8683 (mmtt) REVERT: C 60 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7980 (mp0) REVERT: C 72 GLN cc_start: 0.9028 (OUTLIER) cc_final: 0.8795 (mp10) REVERT: C 75 ASP cc_start: 0.7484 (t0) cc_final: 0.7076 (m-30) REVERT: C 113 ASN cc_start: 0.8412 (t0) cc_final: 0.8131 (t0) REVERT: C 125 GLU cc_start: 0.8351 (tt0) cc_final: 0.7882 (tt0) REVERT: C 131 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7547 (ttm110) REVERT: C 173 ARG cc_start: 0.8891 (ttt90) cc_final: 0.8681 (tpt-90) REVERT: C 210 ARG cc_start: 0.8396 (mmm-85) cc_final: 0.7950 (mtm-85) REVERT: C 236 GLU cc_start: 0.8303 (pt0) cc_final: 0.7726 (tm-30) REVERT: D 10 LYS cc_start: 0.8723 (tmtt) cc_final: 0.8511 (ttpp) REVERT: D 23 GLU cc_start: 0.8226 (tp30) cc_final: 0.7528 (tp30) REVERT: D 31 GLU cc_start: 0.6984 (OUTLIER) cc_final: 0.6723 (mm-30) REVERT: D 38 GLU cc_start: 0.8262 (tp30) cc_final: 0.7434 (tt0) REVERT: D 40 ARG cc_start: 0.8039 (OUTLIER) cc_final: 0.7582 (ptp90) REVERT: D 75 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8385 (mttm) REVERT: D 90 ARG cc_start: 0.7670 (mtt90) cc_final: 0.7231 (ttp-170) REVERT: D 101 GLN cc_start: 0.8516 (mm-40) cc_final: 0.8207 (mm110) REVERT: D 103 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.7719 (mp0) REVERT: D 120 TYR cc_start: 0.8543 (OUTLIER) cc_final: 0.7689 (m-10) REVERT: D 143 ARG cc_start: 0.7064 (OUTLIER) cc_final: 0.5927 (tpt170) REVERT: D 207 THR cc_start: 0.8749 (OUTLIER) cc_final: 0.8484 (p) REVERT: D 223 LYS cc_start: 0.8405 (tttt) cc_final: 0.7800 (mmtm) REVERT: E 104 ASP cc_start: 0.7848 (t0) cc_final: 0.7477 (t0) REVERT: E 106 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.8119 (mmtp) REVERT: E 108 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.7464 (pmt-80) REVERT: E 127 LYS cc_start: 0.8716 (mmmm) cc_final: 0.8505 (mmtm) REVERT: E 155 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8535 (mptt) REVERT: E 198 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8520 (ttt180) REVERT: E 199 GLU cc_start: 0.8431 (mt-10) cc_final: 0.7970 (mt-10) REVERT: E 200 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7552 (mmt-90) REVERT: E 221 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7882 (mpt-90) REVERT: E 245 LYS cc_start: 0.8647 (tttt) cc_final: 0.8318 (tptt) REVERT: E 251 GLU cc_start: 0.8123 (tt0) cc_final: 0.7796 (tt0) REVERT: E 255 ARG cc_start: 0.7287 (mtt-85) cc_final: 0.6791 (mmt90) REVERT: F 40 GLN cc_start: 0.7566 (tt0) cc_final: 0.6933 (mm110) REVERT: F 43 LYS cc_start: 0.8532 (mttt) cc_final: 0.8237 (mttm) REVERT: F 57 ASP cc_start: 0.8595 (t0) cc_final: 0.8156 (t0) REVERT: F 62 ASP cc_start: 0.8132 (t70) cc_final: 0.7591 (t70) REVERT: F 67 SER cc_start: 0.8832 (t) cc_final: 0.8555 (p) REVERT: F 78 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7926 (mtp-110) REVERT: F 82 LYS cc_start: 0.8995 (tttt) cc_final: 0.8613 (mptt) REVERT: F 100 MET cc_start: 0.9221 (ptt) cc_final: 0.8906 (ptt) REVERT: F 104 ARG cc_start: 0.8532 (ptm-80) cc_final: 0.7976 (ttp-170) REVERT: F 119 THR cc_start: 0.8855 (m) cc_final: 0.8602 (m) REVERT: F 128 ASP cc_start: 0.8211 (t70) cc_final: 0.7751 (m-30) REVERT: F 129 GLN cc_start: 0.8762 (OUTLIER) cc_final: 0.8275 (mt0) REVERT: F 137 ASP cc_start: 0.8489 (OUTLIER) cc_final: 0.8238 (m-30) REVERT: F 145 ARG cc_start: 0.8285 (OUTLIER) cc_final: 0.7422 (ptt90) REVERT: F 150 ARG cc_start: 0.8452 (mmm160) cc_final: 0.8241 (mmm-85) REVERT: F 158 ARG cc_start: 0.8116 (OUTLIER) cc_final: 0.7741 (ptt90) REVERT: F 187 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.8126 (ptt180) REVERT: F 194 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7559 (tm-30) REVERT: F 218 GLU cc_start: 0.8354 (tt0) cc_final: 0.8083 (tt0) REVERT: F 225 SER cc_start: 0.9185 (t) cc_final: 0.8901 (m) REVERT: G 1 MET cc_start: 0.7240 (OUTLIER) cc_final: 0.6925 (ptt) REVERT: G 20 ASP cc_start: 0.8270 (t70) cc_final: 0.8054 (t0) REVERT: G 25 ARG cc_start: 0.8241 (ttm110) cc_final: 0.7967 (ttm110) REVERT: G 34 GLN cc_start: 0.6930 (mt0) cc_final: 0.6473 (mt0) REVERT: G 37 ASP cc_start: 0.8430 (p0) cc_final: 0.8156 (p0) REVERT: G 48 TYR cc_start: 0.8235 (m-80) cc_final: 0.7881 (m-10) REVERT: G 50 PHE cc_start: 0.8174 (m-80) cc_final: 0.7867 (m-80) REVERT: G 51 LYS cc_start: 0.8547 (tttt) cc_final: 0.8304 (tttp) REVERT: G 57 ASP cc_start: 0.8457 (t70) cc_final: 0.7444 (t0) REVERT: G 59 GLN cc_start: 0.8578 (mp10) cc_final: 0.7890 (mp10) REVERT: G 63 MET cc_start: 0.8909 (mtp) cc_final: 0.8404 (mtm) REVERT: G 71 THR cc_start: 0.8777 (p) cc_final: 0.8494 (t) REVERT: G 106 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7936 (mt) REVERT: G 116 LYS cc_start: 0.8311 (tttt) cc_final: 0.7951 (tttm) REVERT: G 119 GLN cc_start: 0.7263 (mt0) cc_final: 0.6978 (mt0) REVERT: G 120 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7899 (mm-30) REVERT: G 150 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7591 (mp0) REVERT: G 151 ASP cc_start: 0.7497 (m-30) cc_final: 0.6762 (t0) REVERT: G 154 ARG cc_start: 0.7906 (mtt90) cc_final: 0.7699 (mtt90) REVERT: G 189 GLN cc_start: 0.8275 (tt0) cc_final: 0.7685 (tm-30) REVERT: G 203 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7317 (mt-10) REVERT: G 223 LYS cc_start: 0.7112 (tttp) cc_final: 0.6691 (ptmm) REVERT: H 47 ARG cc_start: 0.8183 (ptt90) cc_final: 0.7606 (ttp-170) REVERT: H 79 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7497 (ttm-80) REVERT: H 125 ILE cc_start: 0.7981 (mt) cc_final: 0.7591 (mt) REVERT: I 22 ARG cc_start: 0.8937 (OUTLIER) cc_final: 0.8685 (ptt180) REVERT: I 28 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7222 (mt-10) REVERT: I 47 ARG cc_start: 0.9042 (OUTLIER) cc_final: 0.8696 (tmt170) REVERT: I 89 GLU cc_start: 0.8389 (mm-30) cc_final: 0.8036 (tp30) REVERT: I 116 HIS cc_start: 0.8032 (t70) cc_final: 0.7405 (t70) REVERT: I 117 TYR cc_start: 0.7885 (m-80) cc_final: 0.7295 (m-80) REVERT: I 152 LYS cc_start: 0.8730 (ttmt) cc_final: 0.7986 (tptp) REVERT: I 165 ARG cc_start: 0.7835 (mmt90) cc_final: 0.7514 (mtm110) REVERT: I 176 GLN cc_start: 0.8960 (OUTLIER) cc_final: 0.8627 (mm110) REVERT: I 179 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.8093 (tpp80) REVERT: J 16 LYS cc_start: 0.8526 (ttmt) cc_final: 0.8169 (mptt) REVERT: J 17 ARG cc_start: 0.8292 (mtt-85) cc_final: 0.8018 (mtt-85) REVERT: J 37 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8706 (tptm) REVERT: J 94 ASP cc_start: 0.8591 (t70) cc_final: 0.8221 (t0) REVERT: J 134 ILE cc_start: 0.9072 (mt) cc_final: 0.8863 (mt) REVERT: J 143 ILE cc_start: 0.9397 (mm) cc_final: 0.9118 (mm) REVERT: J 158 PHE cc_start: 0.9423 (m-80) cc_final: 0.8894 (m-80) REVERT: K 18 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: K 24 LYS cc_start: 0.8172 (ttmt) cc_final: 0.7635 (tttm) REVERT: K 33 GLU cc_start: 0.8172 (mp0) cc_final: 0.7566 (mp0) REVERT: K 34 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.6545 (mm-30) REVERT: K 63 TYR cc_start: 0.7753 (OUTLIER) cc_final: 0.5385 (m-80) REVERT: K 78 GLU cc_start: 0.8528 (tt0) cc_final: 0.8050 (tp30) REVERT: L 19 ILE cc_start: 0.9068 (OUTLIER) cc_final: 0.8853 (mp) REVERT: L 24 LYS cc_start: 0.8833 (ttmm) cc_final: 0.8314 (mttm) REVERT: L 46 LYS cc_start: 0.8564 (mttt) cc_final: 0.8005 (mtpp) REVERT: L 55 ASP cc_start: 0.7837 (t0) cc_final: 0.7514 (t70) REVERT: L 91 LEU cc_start: 0.9238 (mt) cc_final: 0.9035 (mt) REVERT: L 117 VAL cc_start: 0.8922 (OUTLIER) cc_final: 0.8568 (m) REVERT: M 26 ARG cc_start: 0.7041 (OUTLIER) cc_final: 0.6832 (mmp80) REVERT: M 71 LEU cc_start: 0.7776 (mt) cc_final: 0.7404 (mt) REVERT: M 94 LEU cc_start: 0.5010 (OUTLIER) cc_final: 0.4637 (tp) REVERT: M 124 ARG cc_start: 0.6592 (mmp80) cc_final: 0.6254 (mmp80) REVERT: N 1 MET cc_start: 0.6239 (ppp) cc_final: 0.4378 (ppp) REVERT: N 11 MET cc_start: 0.9089 (ptp) cc_final: 0.8630 (ptm) REVERT: N 89 TYR cc_start: 0.8947 (t80) cc_final: 0.8646 (t80) REVERT: N 106 ARG cc_start: 0.7718 (ttm110) cc_final: 0.7487 (ttm110) REVERT: N 108 ASP cc_start: 0.9253 (t0) cc_final: 0.8760 (t0) REVERT: N 116 ILE cc_start: 0.8944 (OUTLIER) cc_final: 0.8517 (mp) REVERT: O 56 SER cc_start: 0.9324 (p) cc_final: 0.9118 (p) REVERT: O 62 LEU cc_start: 0.8810 (mt) cc_final: 0.8435 (mt) REVERT: O 70 LYS cc_start: 0.8575 (tppp) cc_final: 0.8365 (tppt) REVERT: O 71 CYS cc_start: 0.8728 (m) cc_final: 0.8347 (m) REVERT: O 72 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.7915 (mmtm) REVERT: P 22 LEU cc_start: 0.7449 (tt) cc_final: 0.7194 (tp) REVERT: P 23 GLU cc_start: 0.8460 (mm-30) cc_final: 0.7510 (tt0) REVERT: P 57 MET cc_start: 0.8671 (mmm) cc_final: 0.8201 (mmm) REVERT: P 59 LYS cc_start: 0.8286 (tppp) cc_final: 0.8042 (mttp) REVERT: P 77 ARG cc_start: 0.8199 (mtp-110) cc_final: 0.7685 (mtm180) REVERT: P 83 MET cc_start: 0.7807 (tpt) cc_final: 0.7560 (tpt) REVERT: P 89 MET cc_start: 0.8492 (ttm) cc_final: 0.8214 (ttm) REVERT: P 100 LYS cc_start: 0.7930 (tttm) cc_final: 0.7570 (ttpp) REVERT: P 103 ASN cc_start: 0.8363 (m110) cc_final: 0.7263 (m110) REVERT: P 108 ARG cc_start: 0.7958 (mtm180) cc_final: 0.7565 (mtp85) REVERT: P 123 TYR cc_start: 0.9346 (p90) cc_final: 0.9125 (p90) REVERT: Q 36 ILE cc_start: 0.9464 (tt) cc_final: 0.9254 (tt) REVERT: Q 42 GLU cc_start: 0.7962 (tp30) cc_final: 0.7597 (tp30) REVERT: Q 79 TYR cc_start: 0.8764 (m-80) cc_final: 0.8435 (m-80) REVERT: Q 82 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.8260 (ttp-170) REVERT: Q 94 GLN cc_start: 0.8966 (tm130) cc_final: 0.8595 (tm-30) REVERT: Q 125 GLU cc_start: 0.8510 (tt0) cc_final: 0.8232 (mt-10) REVERT: Q 127 LYS cc_start: 0.9125 (OUTLIER) cc_final: 0.7420 (tptt) REVERT: R 7 LYS cc_start: 0.8601 (tttt) cc_final: 0.7989 (ttpp) REVERT: R 26 MET cc_start: 0.8713 (mpt) cc_final: 0.8320 (mtp) REVERT: R 48 ASN cc_start: 0.8942 (m-40) cc_final: 0.8645 (m-40) REVERT: R 58 MET cc_start: 0.8560 (mmm) cc_final: 0.8313 (mmm) REVERT: R 78 ARG cc_start: 0.8233 (mpt-90) cc_final: 0.7834 (mmp80) REVERT: R 80 ARG cc_start: 0.7844 (tpp80) cc_final: 0.7137 (ttp-110) REVERT: R 89 SER cc_start: 0.8711 (m) cc_final: 0.8384 (p) REVERT: R 116 LYS cc_start: 0.7775 (pptt) cc_final: 0.7562 (mtpt) REVERT: S 53 ASP cc_start: 0.8113 (t70) cc_final: 0.7801 (t0) REVERT: S 71 GLN cc_start: 0.8787 (mt0) cc_final: 0.8434 (tp40) REVERT: S 74 GLN cc_start: 0.8849 (mt0) cc_final: 0.8479 (tp40) REVERT: S 90 LYS cc_start: 0.8397 (mptt) cc_final: 0.8176 (mttt) REVERT: S 103 ASN cc_start: 0.8419 (p0) cc_final: 0.7872 (t0) REVERT: S 110 ARG cc_start: 0.7060 (ttp-110) cc_final: 0.6304 (ttm110) REVERT: S 114 GLU cc_start: 0.7472 (OUTLIER) cc_final: 0.6999 (mp0) REVERT: T 5 SER cc_start: 0.9393 (m) cc_final: 0.8814 (p) REVERT: T 8 ASP cc_start: 0.8414 (m-30) cc_final: 0.7724 (m-30) REVERT: T 49 ASP cc_start: 0.8839 (t70) cc_final: 0.8633 (t70) REVERT: T 68 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8408 (mmt180) REVERT: T 114 VAL cc_start: 0.8959 (t) cc_final: 0.8627 (m) REVERT: U 23 ARG cc_start: 0.7681 (tpp80) cc_final: 0.7413 (ttm-80) REVERT: U 27 THR cc_start: 0.8538 (OUTLIER) cc_final: 0.8302 (p) REVERT: V 2 GLU cc_start: 0.8392 (mm-30) cc_final: 0.8010 (mm-30) REVERT: V 7 GLN cc_start: 0.8057 (pt0) cc_final: 0.7578 (pm20) REVERT: V 12 TYR cc_start: 0.9440 (OUTLIER) cc_final: 0.8267 (p90) REVERT: V 21 ASN cc_start: 0.8422 (t0) cc_final: 0.7792 (t0) REVERT: W 5 SER cc_start: 0.8777 (t) cc_final: 0.8489 (t) REVERT: W 23 ARG cc_start: 0.8383 (mmm160) cc_final: 0.8117 (mtt-85) REVERT: W 28 ARG cc_start: 0.7320 (OUTLIER) cc_final: 0.6442 (ttp-170) REVERT: W 32 LYS cc_start: 0.8670 (mtmt) cc_final: 0.8373 (mtmt) REVERT: W 47 ILE cc_start: 0.8942 (OUTLIER) cc_final: 0.8678 (mp) REVERT: W 88 LYS cc_start: 0.8270 (mttm) cc_final: 0.8037 (mmtt) REVERT: W 119 LYS cc_start: 0.9135 (mttp) cc_final: 0.8789 (mttm) REVERT: X 56 LYS cc_start: 0.8981 (mtpt) cc_final: 0.8681 (mtmm) REVERT: X 60 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8262 (mm-30) REVERT: X 62 LYS cc_start: 0.8007 (OUTLIER) cc_final: 0.7585 (mtpp) REVERT: X 68 ILE cc_start: 0.9341 (mp) cc_final: 0.9105 (mm) REVERT: Y 43 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8153 (mptt) REVERT: Y 46 GLU cc_start: 0.8305 (pt0) cc_final: 0.7986 (pt0) REVERT: Y 52 LYS cc_start: 0.8438 (ttpt) cc_final: 0.8146 (tttp) REVERT: Y 68 LYS cc_start: 0.8787 (tttt) cc_final: 0.8563 (tptm) REVERT: Y 90 ARG cc_start: 0.8702 (OUTLIER) cc_final: 0.8482 (mtt90) REVERT: Y 111 ARG cc_start: 0.8709 (ttm110) cc_final: 0.8365 (ttp-110) REVERT: Y 117 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8520 (mmtm) REVERT: Z 46 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7510 (ttmt) REVERT: Z 70 LYS cc_start: 0.5430 (OUTLIER) cc_final: 0.4300 (pttt) REVERT: Z 71 LEU cc_start: 0.7831 (mt) cc_final: 0.7551 (mt) REVERT: Z 80 LEU cc_start: 0.7869 (mt) cc_final: 0.7557 (mt) REVERT: a 53 LEU cc_start: 0.8681 (OUTLIER) cc_final: 0.8416 (tp) REVERT: a 83 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9152 (mt) REVERT: b 7 LEU cc_start: 0.9067 (mt) cc_final: 0.8756 (mt) REVERT: b 15 GLU cc_start: 0.8642 (mm-30) cc_final: 0.8129 (mm-30) REVERT: b 17 ARG cc_start: 0.8419 (ptt90) cc_final: 0.8187 (mtm-85) REVERT: b 18 LYS cc_start: 0.8630 (mtmm) cc_final: 0.8221 (mtpt) REVERT: b 22 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8711 (mmtt) REVERT: b 34 ASP cc_start: 0.7641 (m-30) cc_final: 0.7058 (m-30) REVERT: b 43 ILE cc_start: 0.8323 (OUTLIER) cc_final: 0.8064 (mt) REVERT: b 46 VAL cc_start: 0.8709 (t) cc_final: 0.8199 (m) REVERT: b 51 GLN cc_start: 0.8740 (mt0) cc_final: 0.8370 (mt0) REVERT: b 80 ARG cc_start: 0.8414 (ttm110) cc_final: 0.8000 (ttm110) REVERT: c 11 LYS cc_start: 0.8467 (ttmt) cc_final: 0.8217 (ttpp) REVERT: c 14 LYS cc_start: 0.8636 (OUTLIER) cc_final: 0.8398 (tppt) REVERT: d 41 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8463 (mp10) REVERT: e 31 LYS cc_start: 0.8941 (mmtm) cc_final: 0.8242 (mptt) REVERT: e 35 TYR cc_start: 0.9186 (t80) cc_final: 0.8755 (t80) REVERT: f 81 LYS cc_start: 0.6177 (OUTLIER) cc_final: 0.5506 (pttm) REVERT: f 96 LYS cc_start: 0.7928 (OUTLIER) cc_final: 0.7611 (mtmt) REVERT: f 128 ILE cc_start: 0.8390 (mt) cc_final: 0.7833 (pt) REVERT: f 144 SER cc_start: 0.7501 (m) cc_final: 0.6753 (p) REVERT: f 146 PHE cc_start: 0.8014 (m-80) cc_final: 0.7633 (m-80) REVERT: g 63 LYS cc_start: 0.8907 (mmtt) cc_final: 0.8556 (mtpt) REVERT: g 71 ASP cc_start: 0.8332 (t70) cc_final: 0.7505 (t0) REVERT: g 101 GLU cc_start: 0.7942 (mp0) cc_final: 0.7255 (mp0) REVERT: g 119 ASN cc_start: 0.6816 (OUTLIER) cc_final: 0.6471 (p0) REVERT: g 150 ASP cc_start: 0.8334 (t70) cc_final: 0.8013 (t0) REVERT: g 179 MET cc_start: 0.8814 (mmt) cc_final: 0.8420 (mmp) REVERT: g 210 GLN cc_start: 0.8574 (tp40) cc_final: 0.8332 (tp40) REVERT: g 223 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.7927 (ttmt) REVERT: g 246 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7310 (tp30) REVERT: g 277 LEU cc_start: 0.8830 (tt) cc_final: 0.8423 (tp) REVERT: g 282 LYS cc_start: 0.9046 (mtmt) cc_final: 0.8798 (mttm) REVERT: g 306 GLN cc_start: 0.7578 (tm-30) cc_final: 0.7230 (tm-30) REVERT: g 308 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8896 (tp) REVERT: g 312 TYR cc_start: 0.8610 (m-80) cc_final: 0.8286 (m-10) REVERT: g 318 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.8638 (mtt90) REVERT: h 1 MET cc_start: 0.8533 (ttt) cc_final: 0.8018 (ttt) REVERT: h 12 ARG cc_start: 0.7950 (mpt-90) cc_final: 0.7669 (mmt-90) REVERT: h 16 LYS cc_start: 0.8203 (OUTLIER) cc_final: 0.7997 (mmmm) REVERT: i 3 LYS cc_start: 0.5284 (OUTLIER) cc_final: 0.4881 (ptmt) REVERT: i 7 LYS cc_start: 0.8205 (mttt) cc_final: 0.7898 (mttt) REVERT: i 14 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.8316 (mtt180) REVERT: i 40 LYS cc_start: 0.8902 (pttt) cc_final: 0.8633 (ptmm) REVERT: i 56 LYS cc_start: 0.6931 (OUTLIER) cc_final: 0.6562 (mtmm) REVERT: i 65 LEU cc_start: 0.8615 (mp) cc_final: 0.8414 (mt) REVERT: i 90 ASP cc_start: 0.8526 (OUTLIER) cc_final: 0.8127 (p0) REVERT: i 97 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8342 (mm) REVERT: i 99 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7802 (mt-10) REVERT: j 39 TYR cc_start: 0.3958 (OUTLIER) cc_final: 0.3452 (t80) REVERT: j 59 ILE cc_start: 0.4426 (OUTLIER) cc_final: 0.4000 (pp) REVERT: j 63 ILE cc_start: 0.5205 (OUTLIER) cc_final: 0.4982 (tp) REVERT: j 84 ASP cc_start: 0.3956 (OUTLIER) cc_final: 0.3468 (m-30) REVERT: j 86 SER cc_start: 0.2117 (t) cc_final: 0.1660 (m) REVERT: j 124 GLU cc_start: 0.2537 (OUTLIER) cc_final: 0.2196 (pt0) REVERT: k 252 ASP cc_start: 0.2606 (p0) cc_final: 0.2360 (p0) REVERT: k 342 ILE cc_start: -0.0688 (mt) cc_final: -0.1053 (pt) REVERT: k 455 LYS cc_start: 0.1091 (mttt) cc_final: 0.0609 (ptpt) REVERT: k 474 ARG cc_start: 0.1926 (mtt180) cc_final: 0.1606 (mtp85) REVERT: k 482 MET cc_start: 0.2723 (mtp) cc_final: 0.2298 (tmm) REVERT: l 257 MET cc_start: 0.0828 (ptm) cc_final: 0.0434 (mtt) REVERT: m 24 LYS cc_start: 0.6499 (mtmt) cc_final: 0.5248 (mmtt) REVERT: m 71 LYS cc_start: 0.4211 (OUTLIER) cc_final: 0.3572 (pttm) REVERT: m 84 LYS cc_start: 0.7928 (ttpp) cc_final: 0.6561 (mmtt) REVERT: m 132 LEU cc_start: 0.7776 (OUTLIER) cc_final: 0.7387 (tp) REVERT: o 330 LEU cc_start: -0.0783 (OUTLIER) cc_final: -0.1062 (pp) REVERT: o 346 ASP cc_start: 0.0646 (OUTLIER) cc_final: 0.0216 (p0) REVERT: o 366 MET cc_start: 0.0072 (tpp) cc_final: -0.0358 (mtm) REVERT: o 388 TYR cc_start: 0.0393 (OUTLIER) cc_final: -0.0037 (t80) REVERT: p 158 TYR cc_start: -0.0261 (OUTLIER) cc_final: -0.0938 (m-80) REVERT: p 616 ASP cc_start: 0.1470 (OUTLIER) cc_final: 0.1184 (p0) REVERT: q 682 MET cc_start: -0.0050 (mtp) cc_final: -0.0448 (tpt) REVERT: q 783 GLU cc_start: -0.0771 (OUTLIER) cc_final: -0.1316 (mp0) REVERT: k 601 MET cc_start: 0.0539 (tmt) cc_final: -0.0190 (tmm) outliers start: 506 outliers final: 236 residues processed: 1876 average time/residue: 1.1000 time to fit residues: 3457.0258 Evaluate side-chains 1741 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1413 time to evaluate : 6.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 162 CYS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 60 GLU Chi-restraints excluded: chain C residue 72 GLN Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 131 ARG Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 31 GLU Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 40 ARG Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 70 THR Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 104 SER Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 32 SER Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 106 LYS Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 123 LEU Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 221 ARG Chi-restraints excluded: chain E residue 246 LEU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 68 LYS Chi-restraints excluded: chain F residue 78 ARG Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 129 GLN Chi-restraints excluded: chain F residue 137 ASP Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain F residue 187 ARG Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 6 SER Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 155 ASP Chi-restraints excluded: chain G residue 180 THR Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 47 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 176 GLN Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 6 ARG Chi-restraints excluded: chain J residue 7 THR Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 37 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 87 SER Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 18 GLU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 48 SER Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 73 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 26 ARG Chi-restraints excluded: chain M residue 52 LEU Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 121 ARG Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 22 SER Chi-restraints excluded: chain O residue 24 ASN Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain P residue 34 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 111 SER Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 63 LYS Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 68 ARG Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 74 GLU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 62 LYS Chi-restraints excluded: chain X residue 75 GLN Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 38 HIS Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain a residue 12 LYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 53 LEU Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 22 LYS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 17 GLN Chi-restraints excluded: chain e residue 24 GLN Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 130 LYS Chi-restraints excluded: chain g residue 145 LEU Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 223 LYS Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain g residue 318 ARG Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 3 LYS Chi-restraints excluded: chain i residue 14 ARG Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 56 LYS Chi-restraints excluded: chain i residue 77 ILE Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain i residue 109 LEU Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 37 LEU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 254 MET Chi-restraints excluded: chain k residue 310 MET Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 217 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 278 THR Chi-restraints excluded: chain o residue 330 LEU Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 384 LEU Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 277 VAL Chi-restraints excluded: chain p residue 485 LEU Chi-restraints excluded: chain p residue 489 VAL Chi-restraints excluded: chain p residue 616 ASP Chi-restraints excluded: chain q residue 273 GLN Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 633 MET Chi-restraints excluded: chain q residue 645 ILE Chi-restraints excluded: chain q residue 783 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 495 optimal weight: 2.9990 chunk 276 optimal weight: 2.9990 chunk 742 optimal weight: 20.0000 chunk 607 optimal weight: 0.9990 chunk 245 optimal weight: 4.9990 chunk 893 optimal weight: 20.0000 chunk 965 optimal weight: 20.0000 chunk 795 optimal weight: 40.0000 chunk 885 optimal weight: 50.0000 chunk 304 optimal weight: 1.9990 chunk 716 optimal weight: 6.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 33 GLN B 101 HIS B 177 GLN C 76 GLN C 87 ASN C 238 GLN ** D 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 157 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 GLN H 11 GLN H 42 GLN H 122 HIS I 32 GLN I 116 HIS ** I 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN K 58 GLN L 14 GLN M 76 ASN N 62 GLN N 69 ASN O 24 ASN S 87 ASN ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 21 ASN X 99 ASN Z 44 GLN Z 82 HIS b 42 ASN c 43 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 143 HIS g 94 ASN i 44 ASN k 108 HIS ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 286 GLN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 465 ASN ** m 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 217 GLN o 254 HIS p 513 ASN ** q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.2715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 110051 Z= 0.282 Angle : 0.787 26.561 157771 Z= 0.415 Chirality : 0.042 0.289 19247 Planarity : 0.007 0.139 13123 Dihedral : 24.319 179.158 38498 Min Nonbonded Distance : 0.878 Molprobity Statistics. All-atom Clashscore : 13.67 Ramachandran Plot: Outliers : 0.85 % Allowed : 7.64 % Favored : 91.51 % Rotamer: Outliers : 7.39 % Allowed : 20.74 % Favored : 71.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.26 % Twisted General : 0.01 % 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: -0.50 (0.09), residues: 7928 helix: 2.21 (0.10), residues: 2742 sheet: -1.13 (0.13), residues: 1458 loop : -2.06 (0.09), residues: 3728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP g 135 HIS 0.011 0.001 HIS J 124 PHE 0.024 0.002 PHE K 41 TYR 0.027 0.002 TYR C 248 ARG 0.008 0.001 ARG i 46 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1971 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 504 poor density : 1467 time to evaluate : 6.854 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: A 21 ARG cc_start: 0.8196 (mtm110) cc_final: 0.7728 (mtp85) REVERT: A 33 GLN cc_start: 0.8988 (OUTLIER) cc_final: 0.8575 (mm-40) REVERT: A 71 GLU cc_start: 0.7858 (mp0) cc_final: 0.7477 (pm20) REVERT: A 125 ASP cc_start: 0.8287 (t0) cc_final: 0.8070 (t0) REVERT: A 148 ASP cc_start: 0.8648 (t70) cc_final: 0.8370 (t0) REVERT: A 154 GLU cc_start: 0.8475 (mp0) cc_final: 0.8158 (mp0) REVERT: B 24 PHE cc_start: 0.8391 (m-80) cc_final: 0.7777 (p90) REVERT: B 72 ASP cc_start: 0.8044 (OUTLIER) cc_final: 0.7814 (m-30) REVERT: B 77 GLU cc_start: 0.7953 (tp30) cc_final: 0.7583 (tp30) REVERT: B 78 ASP cc_start: 0.8605 (OUTLIER) cc_final: 0.8377 (m-30) REVERT: B 104 ASP cc_start: 0.8235 (t0) cc_final: 0.7805 (t0) REVERT: B 131 ASP cc_start: 0.7656 (m-30) cc_final: 0.6497 (m-30) REVERT: B 132 ASP cc_start: 0.8237 (t70) cc_final: 0.7662 (m-30) REVERT: B 152 ARG cc_start: 0.8944 (OUTLIER) cc_final: 0.8479 (mtm110) REVERT: B 198 GLU cc_start: 0.8341 (tt0) cc_final: 0.7992 (tt0) REVERT: B 202 LYS cc_start: 0.8657 (pttt) cc_final: 0.8064 (ptmt) REVERT: B 214 LYS cc_start: 0.8646 (mmtt) cc_final: 0.8220 (tppp) REVERT: C 51 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8823 (tptt) REVERT: C 60 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.8090 (mp0) REVERT: C 72 GLN cc_start: 0.9049 (OUTLIER) cc_final: 0.8787 (mp10) REVERT: C 75 ASP cc_start: 0.7527 (t0) cc_final: 0.7278 (m-30) REVERT: C 113 ASN cc_start: 0.8559 (t0) cc_final: 0.7987 (t0) REVERT: C 131 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7631 (ttm110) REVERT: C 173 ARG cc_start: 0.8939 (ttt90) cc_final: 0.8696 (ttt-90) REVERT: C 210 ARG cc_start: 0.8480 (mmm-85) cc_final: 0.8165 (mtm-85) REVERT: C 236 GLU cc_start: 0.8389 (pt0) cc_final: 0.7651 (tm-30) REVERT: C 248 TYR cc_start: 0.8476 (m-80) cc_final: 0.8274 (m-80) REVERT: D 10 LYS cc_start: 0.8764 (tmtt) cc_final: 0.8524 (ttpp) REVERT: D 23 GLU cc_start: 0.8059 (tp30) cc_final: 0.7441 (tp30) REVERT: D 38 GLU cc_start: 0.8260 (tp30) cc_final: 0.7528 (tt0) REVERT: D 40 ARG cc_start: 0.8130 (OUTLIER) cc_final: 0.7782 (ptp90) REVERT: D 75 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8574 (mttp) REVERT: D 101 GLN cc_start: 0.8820 (mm-40) cc_final: 0.8506 (mm110) REVERT: D 103 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.7775 (mt-10) REVERT: D 120 TYR cc_start: 0.8648 (OUTLIER) cc_final: 0.8356 (m-10) REVERT: D 143 ARG cc_start: 0.6701 (OUTLIER) cc_final: 0.5770 (tpt170) REVERT: D 223 LYS cc_start: 0.8108 (tttt) cc_final: 0.7576 (mmtm) REVERT: E 104 ASP cc_start: 0.8093 (t0) cc_final: 0.7822 (t0) REVERT: E 127 LYS cc_start: 0.8748 (mmmm) cc_final: 0.8529 (mmtm) REVERT: E 133 LYS cc_start: 0.8497 (mmtp) cc_final: 0.7981 (mmmt) REVERT: E 155 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8448 (mptt) REVERT: E 163 ASP cc_start: 0.8699 (t0) cc_final: 0.8416 (t0) REVERT: E 200 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7755 (mmt-90) REVERT: E 221 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.7833 (mtt-85) REVERT: E 245 LYS cc_start: 0.8732 (tttt) cc_final: 0.8351 (tptt) REVERT: E 252 ARG cc_start: 0.8217 (OUTLIER) cc_final: 0.7850 (ttm110) REVERT: F 40 GLN cc_start: 0.7663 (tt0) cc_final: 0.7041 (mm110) REVERT: F 43 LYS cc_start: 0.8751 (mttt) cc_final: 0.8417 (mttm) REVERT: F 62 ASP cc_start: 0.8169 (t70) cc_final: 0.7732 (t70) REVERT: F 67 SER cc_start: 0.8869 (t) cc_final: 0.8555 (p) REVERT: F 82 LYS cc_start: 0.9002 (tttt) cc_final: 0.8720 (mptt) REVERT: F 100 MET cc_start: 0.9211 (ptt) cc_final: 0.8886 (ptt) REVERT: F 119 THR cc_start: 0.8917 (m) cc_final: 0.8673 (m) REVERT: F 128 ASP cc_start: 0.8334 (t70) cc_final: 0.7773 (m-30) REVERT: F 150 ARG cc_start: 0.8498 (mmm160) cc_final: 0.8216 (mmm-85) REVERT: F 158 ARG cc_start: 0.8079 (OUTLIER) cc_final: 0.7699 (ptt90) REVERT: F 159 ARG cc_start: 0.8584 (ptp-110) cc_final: 0.8340 (ptp-110) REVERT: F 198 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7581 (mt-10) REVERT: F 225 SER cc_start: 0.9160 (t) cc_final: 0.8845 (m) REVERT: G 1 MET cc_start: 0.7036 (ptt) cc_final: 0.6712 (ptp) REVERT: G 20 ASP cc_start: 0.8263 (t70) cc_final: 0.7790 (t0) REVERT: G 25 ARG cc_start: 0.8024 (ttm110) cc_final: 0.7703 (ttm110) REVERT: G 31 ARG cc_start: 0.7369 (ptt90) cc_final: 0.6974 (ptp-170) REVERT: G 34 GLN cc_start: 0.6860 (mt0) cc_final: 0.6418 (mt0) REVERT: G 37 ASP cc_start: 0.8305 (p0) cc_final: 0.8070 (p0) REVERT: G 48 TYR cc_start: 0.8234 (m-80) cc_final: 0.7792 (m-10) REVERT: G 59 GLN cc_start: 0.8603 (mp10) cc_final: 0.8122 (mp10) REVERT: G 63 MET cc_start: 0.9000 (mtp) cc_final: 0.8262 (mtp) REVERT: G 71 THR cc_start: 0.8742 (p) cc_final: 0.8417 (t) REVERT: G 116 LYS cc_start: 0.8310 (tttt) cc_final: 0.7992 (tttm) REVERT: G 120 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7999 (mm-30) REVERT: G 150 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7631 (mp0) REVERT: G 151 ASP cc_start: 0.7617 (m-30) cc_final: 0.6935 (t0) REVERT: G 189 GLN cc_start: 0.8207 (tt0) cc_final: 0.7729 (tm-30) REVERT: G 203 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7298 (mt-10) REVERT: G 223 LYS cc_start: 0.6999 (tttp) cc_final: 0.6431 (ptmm) REVERT: H 9 LEU cc_start: 0.7369 (mp) cc_final: 0.6392 (tp) REVERT: H 47 ARG cc_start: 0.8005 (ptt90) cc_final: 0.7566 (ttp-170) REVERT: H 79 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.7838 (ttm-80) REVERT: H 125 ILE cc_start: 0.7931 (mt) cc_final: 0.7483 (mt) REVERT: I 28 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7382 (mt-10) REVERT: I 117 TYR cc_start: 0.7614 (m-80) cc_final: 0.7324 (m-80) REVERT: I 152 LYS cc_start: 0.8749 (ttmt) cc_final: 0.8024 (tptp) REVERT: I 165 ARG cc_start: 0.7881 (mmt90) cc_final: 0.7489 (mtm110) REVERT: I 179 ARG cc_start: 0.8890 (OUTLIER) cc_final: 0.8266 (mmt-90) REVERT: J 16 LYS cc_start: 0.8465 (ttmt) cc_final: 0.8094 (mptt) REVERT: J 17 ARG cc_start: 0.8292 (mtt-85) cc_final: 0.7562 (mtt90) REVERT: J 34 TYR cc_start: 0.8814 (m-80) cc_final: 0.8486 (m-10) REVERT: J 37 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8386 (tptm) REVERT: J 94 ASP cc_start: 0.8570 (t70) cc_final: 0.8218 (t0) REVERT: J 143 ILE cc_start: 0.9367 (mm) cc_final: 0.9108 (mm) REVERT: K 17 GLN cc_start: 0.7822 (mt0) cc_final: 0.7542 (mt0) REVERT: K 18 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7402 (mp0) REVERT: K 33 GLU cc_start: 0.8173 (mp0) cc_final: 0.7434 (mp0) REVERT: K 34 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.6604 (mm-30) REVERT: K 63 TYR cc_start: 0.7683 (OUTLIER) cc_final: 0.5518 (m-80) REVERT: K 78 GLU cc_start: 0.8371 (tt0) cc_final: 0.7935 (tp30) REVERT: L 24 LYS cc_start: 0.8910 (ttmm) cc_final: 0.8578 (mttt) REVERT: L 36 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.7797 (pmtt) REVERT: L 46 LYS cc_start: 0.8448 (mttt) cc_final: 0.7881 (mtpp) REVERT: L 55 ASP cc_start: 0.7888 (t0) cc_final: 0.7624 (t70) REVERT: L 82 ARG cc_start: 0.8957 (mtt180) cc_final: 0.8678 (mtt180) REVERT: L 91 LEU cc_start: 0.9235 (mt) cc_final: 0.9030 (mt) REVERT: L 117 VAL cc_start: 0.8955 (OUTLIER) cc_final: 0.8696 (m) REVERT: M 71 LEU cc_start: 0.7904 (mt) cc_final: 0.7536 (mt) REVERT: M 124 ARG cc_start: 0.6555 (mmp80) cc_final: 0.6321 (mmp80) REVERT: N 11 MET cc_start: 0.9161 (ptp) cc_final: 0.8602 (ptm) REVERT: N 88 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9140 (tp) REVERT: N 115 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8830 (tp) REVERT: O 62 LEU cc_start: 0.8886 (mt) cc_final: 0.8486 (mt) REVERT: O 70 LYS cc_start: 0.8649 (tppp) cc_final: 0.8435 (tppt) REVERT: O 71 CYS cc_start: 0.8756 (m) cc_final: 0.8412 (m) REVERT: O 72 LYS cc_start: 0.8599 (OUTLIER) cc_final: 0.7980 (mmtm) REVERT: O 99 GLN cc_start: 0.8997 (mm-40) cc_final: 0.8685 (tp-100) REVERT: O 137 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8439 (pp) REVERT: P 22 LEU cc_start: 0.7610 (tt) cc_final: 0.7360 (tp) REVERT: P 23 GLU cc_start: 0.8532 (mm-30) cc_final: 0.7635 (tt0) REVERT: P 57 MET cc_start: 0.8643 (mmm) cc_final: 0.8413 (mmm) REVERT: P 59 LYS cc_start: 0.8315 (tppp) cc_final: 0.8012 (mttp) REVERT: P 77 ARG cc_start: 0.8144 (mtp-110) cc_final: 0.7614 (mtm180) REVERT: P 88 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7693 (tm-30) REVERT: P 100 LYS cc_start: 0.7964 (tttm) cc_final: 0.7596 (ttpp) REVERT: P 103 ASN cc_start: 0.8246 (m110) cc_final: 0.7108 (m110) REVERT: P 108 ARG cc_start: 0.7936 (mtm180) cc_final: 0.7427 (mtp85) REVERT: P 123 TYR cc_start: 0.9372 (p90) cc_final: 0.9127 (p90) REVERT: Q 36 ILE cc_start: 0.9468 (tt) cc_final: 0.9244 (tt) REVERT: Q 42 GLU cc_start: 0.7693 (tp30) cc_final: 0.7454 (tp30) REVERT: Q 79 TYR cc_start: 0.8852 (m-80) cc_final: 0.8595 (m-80) REVERT: Q 94 GLN cc_start: 0.9070 (tm130) cc_final: 0.8839 (tm-30) REVERT: Q 125 GLU cc_start: 0.8353 (tt0) cc_final: 0.8072 (mt-10) REVERT: Q 128 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8660 (mttm) REVERT: R 7 LYS cc_start: 0.8643 (tttt) cc_final: 0.8050 (ttpp) REVERT: R 26 MET cc_start: 0.8856 (mpt) cc_final: 0.8650 (mtm) REVERT: R 78 ARG cc_start: 0.8243 (mpt-90) cc_final: 0.7782 (mmp80) REVERT: R 80 ARG cc_start: 0.7801 (tpp80) cc_final: 0.6975 (ttp-110) REVERT: R 89 SER cc_start: 0.8573 (m) cc_final: 0.8085 (p) REVERT: R 93 LEU cc_start: 0.7210 (mt) cc_final: 0.6595 (mm) REVERT: R 128 ARG cc_start: 0.4626 (OUTLIER) cc_final: 0.3960 (mpt180) REVERT: S 23 ASP cc_start: 0.8205 (t0) cc_final: 0.7828 (t0) REVERT: S 74 GLN cc_start: 0.8765 (mt0) cc_final: 0.8371 (tp40) REVERT: S 75 ASN cc_start: 0.8690 (t0) cc_final: 0.8444 (t0) REVERT: S 110 ARG cc_start: 0.7138 (ttp-110) cc_final: 0.6693 (ttm110) REVERT: S 120 ARG cc_start: 0.7625 (mmt180) cc_final: 0.7306 (tpt90) REVERT: S 136 GLN cc_start: 0.8735 (mp10) cc_final: 0.8321 (mp10) REVERT: T 4 VAL cc_start: 0.8705 (OUTLIER) cc_final: 0.8431 (t) REVERT: T 5 SER cc_start: 0.9370 (m) cc_final: 0.8730 (p) REVERT: T 8 ASP cc_start: 0.8434 (m-30) cc_final: 0.7774 (m-30) REVERT: T 68 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.8625 (mmt-90) REVERT: U 23 ARG cc_start: 0.7799 (tpp80) cc_final: 0.7438 (ttm170) REVERT: U 101 LYS cc_start: 0.8235 (mmtm) cc_final: 0.8009 (mtmt) REVERT: V 2 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8117 (mm-30) REVERT: V 12 TYR cc_start: 0.9351 (OUTLIER) cc_final: 0.8001 (p90) REVERT: V 21 ASN cc_start: 0.8448 (t0) cc_final: 0.7743 (t0) REVERT: V 75 GLN cc_start: 0.8684 (mm110) cc_final: 0.8447 (mm-40) REVERT: W 5 SER cc_start: 0.8784 (t) cc_final: 0.8484 (t) REVERT: W 23 ARG cc_start: 0.8381 (mmm160) cc_final: 0.8139 (mtt-85) REVERT: W 28 ARG cc_start: 0.7474 (OUTLIER) cc_final: 0.6426 (ttp-170) REVERT: W 32 LYS cc_start: 0.8697 (mtmt) cc_final: 0.8382 (mtmt) REVERT: W 47 ILE cc_start: 0.8993 (OUTLIER) cc_final: 0.8726 (mp) REVERT: W 49 GLU cc_start: 0.8123 (tt0) cc_final: 0.7905 (pt0) REVERT: W 66 ASN cc_start: 0.9025 (OUTLIER) cc_final: 0.8793 (p0) REVERT: W 88 LYS cc_start: 0.8321 (mttm) cc_final: 0.8015 (mmtt) REVERT: W 119 LYS cc_start: 0.9127 (mttp) cc_final: 0.8626 (mttp) REVERT: X 3 LYS cc_start: 0.8484 (mttm) cc_final: 0.8101 (mtmt) REVERT: X 16 ARG cc_start: 0.8539 (ttp80) cc_final: 0.8321 (ttp80) REVERT: X 62 LYS cc_start: 0.7943 (OUTLIER) cc_final: 0.7506 (mmmm) REVERT: X 133 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.7819 (mp) REVERT: Y 43 LYS cc_start: 0.8557 (mtpt) cc_final: 0.8145 (mptt) REVERT: Y 46 GLU cc_start: 0.8312 (pt0) cc_final: 0.7978 (pt0) REVERT: Y 52 LYS cc_start: 0.8363 (ttpt) cc_final: 0.7968 (tttp) REVERT: Y 68 LYS cc_start: 0.8852 (tttt) cc_final: 0.8602 (tptm) REVERT: Y 90 ARG cc_start: 0.8819 (OUTLIER) cc_final: 0.7984 (mtp180) REVERT: Y 111 ARG cc_start: 0.8669 (ttm110) cc_final: 0.8444 (ttp-110) REVERT: Z 44 GLN cc_start: 0.7431 (tp-100) cc_final: 0.7185 (tp40) REVERT: Z 46 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.7305 (ttmt) REVERT: Z 70 LYS cc_start: 0.5464 (OUTLIER) cc_final: 0.4006 (pttt) REVERT: Z 71 LEU cc_start: 0.8325 (mt) cc_final: 0.7893 (mt) REVERT: Z 75 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8662 (tt) REVERT: a 42 ARG cc_start: 0.8268 (ptp-110) cc_final: 0.7614 (ptm160) REVERT: b 3 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8308 (tt) REVERT: b 7 LEU cc_start: 0.9077 (mt) cc_final: 0.8806 (mt) REVERT: b 17 ARG cc_start: 0.8321 (ptt90) cc_final: 0.7991 (mtm-85) REVERT: b 18 LYS cc_start: 0.8595 (mtmm) cc_final: 0.8327 (ttmt) REVERT: b 22 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8819 (mmtt) REVERT: b 31 HIS cc_start: 0.8354 (p90) cc_final: 0.8076 (p90) REVERT: b 34 ASP cc_start: 0.7788 (m-30) cc_final: 0.7339 (m-30) REVERT: b 43 ILE cc_start: 0.8583 (OUTLIER) cc_final: 0.8280 (mt) REVERT: b 51 GLN cc_start: 0.8794 (mt0) cc_final: 0.8391 (mt0) REVERT: b 80 ARG cc_start: 0.8415 (ttm110) cc_final: 0.8186 (ttm110) REVERT: c 11 LYS cc_start: 0.8310 (ttmt) cc_final: 0.8086 (ttpp) REVERT: c 14 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8231 (tppp) REVERT: c 15 VAL cc_start: 0.8926 (t) cc_final: 0.8720 (p) REVERT: c 22 ARG cc_start: 0.8999 (mmt90) cc_final: 0.8799 (mmt90) REVERT: c 50 GLU cc_start: 0.7925 (tm-30) cc_final: 0.7714 (tm-30) REVERT: e 31 LYS cc_start: 0.9033 (mmtm) cc_final: 0.8404 (mptt) REVERT: e 35 TYR cc_start: 0.9161 (t80) cc_final: 0.8765 (t80) REVERT: f 81 LYS cc_start: 0.6234 (OUTLIER) cc_final: 0.5330 (mptt) REVERT: f 96 LYS cc_start: 0.7916 (OUTLIER) cc_final: 0.7574 (mtmt) REVERT: f 128 ILE cc_start: 0.8347 (mt) cc_final: 0.7709 (pt) REVERT: f 144 SER cc_start: 0.7604 (m) cc_final: 0.6976 (p) REVERT: f 146 PHE cc_start: 0.8056 (m-80) cc_final: 0.7803 (m-80) REVERT: g 63 LYS cc_start: 0.8903 (mmtt) cc_final: 0.8573 (mtpt) REVERT: g 71 ASP cc_start: 0.8343 (t70) cc_final: 0.7507 (t0) REVERT: g 72 VAL cc_start: 0.9074 (OUTLIER) cc_final: 0.8843 (p) REVERT: g 80 TYR cc_start: 0.8441 (m-10) cc_final: 0.8220 (m-10) REVERT: g 94 ASN cc_start: 0.8409 (OUTLIER) cc_final: 0.7950 (t0) REVERT: g 101 GLU cc_start: 0.7819 (mp0) cc_final: 0.7016 (mp0) REVERT: g 150 ASP cc_start: 0.8321 (t70) cc_final: 0.7763 (t70) REVERT: g 196 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7050 (tm-30) REVERT: g 210 GLN cc_start: 0.8602 (tp40) cc_final: 0.8369 (tp40) REVERT: g 223 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8043 (ttmt) REVERT: g 282 LYS cc_start: 0.9077 (mtmt) cc_final: 0.8814 (mttm) REVERT: g 308 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8841 (tp) REVERT: g 312 TYR cc_start: 0.8700 (m-80) cc_final: 0.8372 (m-10) REVERT: g 318 ARG cc_start: 0.8886 (OUTLIER) cc_final: 0.8636 (mtt90) REVERT: g 323 MET cc_start: 0.8492 (tpp) cc_final: 0.8231 (mtt) REVERT: h 1 MET cc_start: 0.8562 (ttt) cc_final: 0.8091 (ttt) REVERT: h 12 ARG cc_start: 0.8101 (mpt-90) cc_final: 0.7702 (mmt-90) REVERT: h 16 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7945 (mmmt) REVERT: i 7 LYS cc_start: 0.8062 (mttt) cc_final: 0.7741 (mttt) REVERT: i 14 ARG cc_start: 0.8893 (OUTLIER) cc_final: 0.8404 (mtt180) REVERT: i 31 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6893 (pp20) REVERT: i 34 GLU cc_start: 0.8078 (pp20) cc_final: 0.7725 (pt0) REVERT: i 40 LYS cc_start: 0.8868 (pttt) cc_final: 0.8593 (ptmm) REVERT: i 46 ARG cc_start: 0.8374 (ttm110) cc_final: 0.8135 (ttm110) REVERT: i 97 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8342 (mm) REVERT: i 99 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7693 (mt-10) REVERT: j 9 TYR cc_start: 0.3604 (m-80) cc_final: 0.3047 (t80) REVERT: j 39 TYR cc_start: 0.3947 (OUTLIER) cc_final: 0.3448 (t80) REVERT: j 63 ILE cc_start: 0.5319 (OUTLIER) cc_final: 0.5065 (tp) REVERT: j 79 GLU cc_start: 0.5212 (OUTLIER) cc_final: 0.4765 (mp0) REVERT: j 84 ASP cc_start: 0.4220 (OUTLIER) cc_final: 0.3700 (m-30) REVERT: j 86 SER cc_start: 0.1407 (t) cc_final: 0.1047 (m) REVERT: j 124 GLU cc_start: 0.2585 (OUTLIER) cc_final: 0.2269 (pt0) REVERT: k 201 MET cc_start: 0.0222 (ppp) cc_final: -0.0625 (ttp) REVERT: k 252 ASP cc_start: 0.2788 (p0) cc_final: 0.2509 (p0) REVERT: k 342 ILE cc_start: -0.0653 (mt) cc_final: -0.1031 (pt) REVERT: k 377 ILE cc_start: -0.2663 (mt) cc_final: -0.3012 (pt) REVERT: k 454 ARG cc_start: 0.1526 (mtt180) cc_final: 0.1316 (tpt170) REVERT: k 455 LYS cc_start: 0.1039 (mttt) cc_final: 0.0091 (ptpt) REVERT: k 482 MET cc_start: 0.2858 (mtp) cc_final: 0.2505 (tmm) REVERT: m 10 HIS cc_start: 0.5312 (OUTLIER) cc_final: 0.4848 (t-170) REVERT: m 24 LYS cc_start: 0.6552 (mtmt) cc_final: 0.5620 (mmtt) REVERT: m 71 LYS cc_start: 0.4086 (OUTLIER) cc_final: 0.3489 (pttm) REVERT: m 84 LYS cc_start: 0.7807 (ttpp) cc_final: 0.6482 (mmtt) REVERT: m 132 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7393 (tp) REVERT: o 330 LEU cc_start: -0.0725 (OUTLIER) cc_final: -0.0954 (pt) REVERT: o 346 ASP cc_start: 0.0835 (OUTLIER) cc_final: 0.0282 (p0) REVERT: o 366 MET cc_start: 0.0272 (tpp) cc_final: -0.0190 (mtm) REVERT: o 388 TYR cc_start: 0.0232 (OUTLIER) cc_final: -0.0178 (t80) REVERT: o 391 ILE cc_start: -0.0671 (OUTLIER) cc_final: -0.0881 (tp) REVERT: p 158 TYR cc_start: -0.0048 (OUTLIER) cc_final: -0.0605 (m-80) REVERT: p 194 MET cc_start: 0.4398 (mmm) cc_final: 0.3609 (tpt) REVERT: q 273 GLN cc_start: -0.2015 (OUTLIER) cc_final: -0.2249 (pt0) REVERT: q 682 MET cc_start: -0.0138 (mtp) cc_final: -0.0535 (tpt) REVERT: q 733 TYR cc_start: 0.1792 (OUTLIER) cc_final: 0.1545 (m-80) REVERT: q 783 GLU cc_start: -0.0600 (OUTLIER) cc_final: -0.1196 (mp0) REVERT: k 601 MET cc_start: 0.0602 (tmt) cc_final: -0.0191 (tmm) outliers start: 504 outliers final: 280 residues processed: 1769 average time/residue: 1.0100 time to fit residues: 2997.4888 Evaluate side-chains 1751 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1395 time to evaluate : 7.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain B residue 26 ARG Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 78 ASP Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 60 GLU Chi-restraints excluded: chain C residue 72 GLN Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 131 ARG Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 206 THR Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 40 ARG Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 104 SER Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 196 THR Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 32 SER Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 221 ARG Chi-restraints excluded: chain E residue 246 LEU Chi-restraints excluded: chain E residue 252 ARG Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 68 LYS Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 98 SER Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain G residue 6 SER Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 180 THR Chi-restraints excluded: chain G residue 192 SER Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 95 THR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 6 ARG Chi-restraints excluded: chain J residue 7 THR Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain J residue 37 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 18 GLU Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 48 SER Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 70 ILE Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 100 LYS Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 22 SER Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 110 LEU Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain P residue 34 VAL Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain Q residue 128 LYS Chi-restraints excluded: chain Q residue 132 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 87 ASN Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 15 ILE Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 68 ARG Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 66 ASN Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 62 LYS Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 75 GLN Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 106 GLN Chi-restraints excluded: chain Z residue 38 HIS Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain a residue 12 LYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 22 LYS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 55 THR Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 94 ASN Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 130 LYS Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 223 LYS Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain g residue 318 ARG Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 14 ARG Chi-restraints excluded: chain i residue 31 GLU Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 77 ILE Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain i residue 109 LEU Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 310 MET Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 10 HIS Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 152 THR Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 312 THR Chi-restraints excluded: chain o residue 330 LEU Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 384 LEU Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 391 ILE Chi-restraints excluded: chain p residue 77 GLN Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 485 LEU Chi-restraints excluded: chain p residue 489 VAL Chi-restraints excluded: chain q residue 273 GLN Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 633 MET Chi-restraints excluded: chain q residue 645 ILE Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 733 TYR Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 64 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 882 optimal weight: 5.9990 chunk 671 optimal weight: 0.0370 chunk 463 optimal weight: 7.9990 chunk 98 optimal weight: 6.9990 chunk 426 optimal weight: 0.0570 chunk 599 optimal weight: 4.9990 chunk 896 optimal weight: 0.0980 chunk 949 optimal weight: 0.4980 chunk 468 optimal weight: 3.9990 chunk 849 optimal weight: 3.9990 chunk 255 optimal weight: 4.9990 overall best weight: 0.9378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 HIS D 67 ASN ** D 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 124 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 139 ASN H 74 GLN H 110 GLN I 32 GLN I 176 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN N 69 ASN O 24 ASN R 95 HIS V 33 GLN X 21 ASN X 99 ASN Y 31 ASN Z 85 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 46 ASN ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.3117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 110051 Z= 0.169 Angle : 0.734 25.830 157771 Z= 0.388 Chirality : 0.039 0.276 19247 Planarity : 0.006 0.128 13123 Dihedral : 24.166 179.992 38392 Min Nonbonded Distance : 1.237 Molprobity Statistics. All-atom Clashscore : 13.75 Ramachandran Plot: Outliers : 0.79 % Allowed : 6.58 % Favored : 92.62 % Rotamer: Outliers : 5.91 % Allowed : 22.59 % Favored : 71.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.26 % Twisted General : 0.01 % 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: -0.30 (0.09), residues: 7928 helix: 2.32 (0.10), residues: 2757 sheet: -0.92 (0.13), residues: 1433 loop : -1.95 (0.09), residues: 3738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP g 93 HIS 0.009 0.001 HIS E 201 PHE 0.030 0.001 PHE D 107 TYR 0.023 0.001 TYR K 75 ARG 0.007 0.000 ARG o 201 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1898 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1495 time to evaluate : 6.787 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: A 21 ARG cc_start: 0.8154 (mtm110) cc_final: 0.7658 (mtp85) REVERT: A 53 THR cc_start: 0.9321 (p) cc_final: 0.9116 (p) REVERT: A 71 GLU cc_start: 0.7901 (mp0) cc_final: 0.7490 (pm20) REVERT: A 83 GLN cc_start: 0.8638 (mt0) cc_final: 0.8434 (mp10) REVERT: A 148 ASP cc_start: 0.8635 (t70) cc_final: 0.8411 (t0) REVERT: B 24 PHE cc_start: 0.8315 (m-80) cc_final: 0.7566 (p90) REVERT: B 72 ASP cc_start: 0.7968 (m-30) cc_final: 0.7746 (m-30) REVERT: B 78 ASP cc_start: 0.8598 (OUTLIER) cc_final: 0.8375 (m-30) REVERT: B 104 ASP cc_start: 0.8158 (t0) cc_final: 0.7726 (t0) REVERT: B 131 ASP cc_start: 0.7305 (OUTLIER) cc_final: 0.4717 (t0) REVERT: B 132 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7314 (m-30) REVERT: B 149 GLN cc_start: 0.8640 (tt0) cc_final: 0.8402 (mt0) REVERT: B 152 ARG cc_start: 0.8855 (OUTLIER) cc_final: 0.8055 (mtm110) REVERT: B 198 GLU cc_start: 0.8319 (tt0) cc_final: 0.7992 (mt-10) REVERT: B 202 LYS cc_start: 0.8713 (pttt) cc_final: 0.8065 (ptmt) REVERT: B 214 LYS cc_start: 0.8470 (mmtt) cc_final: 0.8082 (tppp) REVERT: B 224 ASP cc_start: 0.5612 (OUTLIER) cc_final: 0.5336 (t0) REVERT: C 51 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8850 (tptt) REVERT: C 60 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.8125 (mp0) REVERT: C 70 GLU cc_start: 0.8276 (tt0) cc_final: 0.8041 (mt-10) REVERT: C 72 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8625 (mp10) REVERT: C 113 ASN cc_start: 0.8464 (t0) cc_final: 0.8015 (t0) REVERT: C 146 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.7734 (mtp-110) REVERT: C 173 ARG cc_start: 0.8838 (ttt90) cc_final: 0.8614 (ttt-90) REVERT: C 210 ARG cc_start: 0.8380 (mmm-85) cc_final: 0.8083 (mtm-85) REVERT: C 236 GLU cc_start: 0.8514 (pt0) cc_final: 0.8041 (tm-30) REVERT: D 23 GLU cc_start: 0.8043 (tp30) cc_final: 0.7506 (tp30) REVERT: D 38 GLU cc_start: 0.8293 (tp30) cc_final: 0.7482 (tt0) REVERT: D 40 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7448 (ptp90) REVERT: D 75 LYS cc_start: 0.8879 (OUTLIER) cc_final: 0.8451 (mttm) REVERT: D 101 GLN cc_start: 0.8663 (mm-40) cc_final: 0.8443 (mm110) REVERT: D 103 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7731 (mt-10) REVERT: D 116 ARG cc_start: 0.8298 (ttm110) cc_final: 0.8094 (ttm-80) REVERT: D 120 TYR cc_start: 0.8635 (OUTLIER) cc_final: 0.8214 (m-10) REVERT: D 212 LYS cc_start: 0.7929 (tptp) cc_final: 0.7653 (tptp) REVERT: D 223 LYS cc_start: 0.7993 (tttt) cc_final: 0.7533 (tptt) REVERT: E 32 SER cc_start: 0.9125 (t) cc_final: 0.8873 (p) REVERT: E 104 ASP cc_start: 0.8027 (t0) cc_final: 0.7730 (t0) REVERT: E 127 LYS cc_start: 0.8619 (mmmm) cc_final: 0.8394 (mmtm) REVERT: E 155 LYS cc_start: 0.8730 (OUTLIER) cc_final: 0.8404 (mptt) REVERT: E 163 ASP cc_start: 0.8760 (t0) cc_final: 0.8523 (t0) REVERT: E 200 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7899 (mmt-90) REVERT: E 221 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7763 (mtt-85) REVERT: E 245 LYS cc_start: 0.8600 (tttt) cc_final: 0.8314 (tptt) REVERT: E 255 ARG cc_start: 0.7428 (mtt-85) cc_final: 0.7200 (mtt90) REVERT: F 40 GLN cc_start: 0.7717 (tt0) cc_final: 0.7072 (mm110) REVERT: F 43 LYS cc_start: 0.8700 (mttt) cc_final: 0.8376 (mttm) REVERT: F 62 ASP cc_start: 0.8082 (t70) cc_final: 0.7526 (t0) REVERT: F 67 SER cc_start: 0.8924 (t) cc_final: 0.8610 (p) REVERT: F 82 LYS cc_start: 0.8801 (tttt) cc_final: 0.8428 (mptt) REVERT: F 88 GLN cc_start: 0.8496 (mp10) cc_final: 0.8280 (mp10) REVERT: F 100 MET cc_start: 0.9116 (ptt) cc_final: 0.8782 (ptt) REVERT: F 104 ARG cc_start: 0.8095 (ptm-80) cc_final: 0.7710 (ttp-170) REVERT: F 119 THR cc_start: 0.8839 (m) cc_final: 0.8606 (m) REVERT: F 128 ASP cc_start: 0.8140 (t70) cc_final: 0.7635 (m-30) REVERT: F 129 GLN cc_start: 0.8875 (OUTLIER) cc_final: 0.8620 (mt0) REVERT: F 145 ARG cc_start: 0.8200 (OUTLIER) cc_final: 0.7571 (ptt90) REVERT: F 150 ARG cc_start: 0.8399 (mmm160) cc_final: 0.8130 (mmm-85) REVERT: F 158 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.7838 (ptt90) REVERT: F 194 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7676 (tm-30) REVERT: F 218 GLU cc_start: 0.8373 (tt0) cc_final: 0.8145 (tt0) REVERT: G 1 MET cc_start: 0.7123 (ptt) cc_final: 0.6862 (ptp) REVERT: G 25 ARG cc_start: 0.8105 (ttm110) cc_final: 0.7737 (ttm110) REVERT: G 34 GLN cc_start: 0.6723 (mt0) cc_final: 0.6408 (mt0) REVERT: G 37 ASP cc_start: 0.8323 (p0) cc_final: 0.8122 (p0) REVERT: G 48 TYR cc_start: 0.8131 (m-80) cc_final: 0.7826 (m-10) REVERT: G 50 PHE cc_start: 0.8508 (m-80) cc_final: 0.8185 (m-80) REVERT: G 59 GLN cc_start: 0.8445 (mp10) cc_final: 0.8117 (mp10) REVERT: G 63 MET cc_start: 0.8942 (mtp) cc_final: 0.8207 (mtp) REVERT: G 71 THR cc_start: 0.8705 (p) cc_final: 0.8411 (t) REVERT: G 150 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7645 (mp0) REVERT: G 151 ASP cc_start: 0.7719 (m-30) cc_final: 0.6891 (t0) REVERT: G 189 GLN cc_start: 0.8186 (tt0) cc_final: 0.7706 (tm-30) REVERT: G 203 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7382 (mt-10) REVERT: G 223 LYS cc_start: 0.7122 (tttp) cc_final: 0.6691 (ptmm) REVERT: H 9 LEU cc_start: 0.7302 (mp) cc_final: 0.6617 (tt) REVERT: H 42 GLN cc_start: 0.7742 (mt0) cc_final: 0.7132 (mm-40) REVERT: H 47 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7402 (ttm110) REVERT: H 74 GLN cc_start: 0.7879 (OUTLIER) cc_final: 0.7648 (tp40) REVERT: H 79 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.8052 (ttm-80) REVERT: H 125 ILE cc_start: 0.7942 (mt) cc_final: 0.7455 (mt) REVERT: I 89 GLU cc_start: 0.8266 (mm-30) cc_final: 0.7691 (tp30) REVERT: I 93 THR cc_start: 0.8874 (p) cc_final: 0.8674 (p) REVERT: I 152 LYS cc_start: 0.8718 (ttmt) cc_final: 0.7975 (tptp) REVERT: I 165 ARG cc_start: 0.7722 (mmt90) cc_final: 0.7354 (mtm110) REVERT: I 179 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8236 (mmt-90) REVERT: J 6 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.8440 (tpp80) REVERT: J 16 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7961 (mptt) REVERT: J 134 ILE cc_start: 0.8839 (mt) cc_final: 0.8635 (mt) REVERT: J 158 PHE cc_start: 0.9381 (m-80) cc_final: 0.8802 (m-80) REVERT: K 6 GLU cc_start: 0.7291 (pm20) cc_final: 0.7070 (pm20) REVERT: K 33 GLU cc_start: 0.8012 (mp0) cc_final: 0.7518 (mp0) REVERT: K 34 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6351 (mm-30) REVERT: K 63 TYR cc_start: 0.7494 (OUTLIER) cc_final: 0.5191 (m-80) REVERT: K 78 GLU cc_start: 0.8355 (tt0) cc_final: 0.7914 (tp30) REVERT: L 20 PHE cc_start: 0.8316 (t80) cc_final: 0.7803 (t80) REVERT: L 24 LYS cc_start: 0.8907 (ttmm) cc_final: 0.8453 (mttm) REVERT: L 36 LYS cc_start: 0.9019 (OUTLIER) cc_final: 0.7775 (pmtt) REVERT: L 46 LYS cc_start: 0.8487 (mttt) cc_final: 0.7948 (mtpp) REVERT: L 55 ASP cc_start: 0.7768 (t0) cc_final: 0.7448 (t70) REVERT: L 117 VAL cc_start: 0.8868 (m) cc_final: 0.8566 (m) REVERT: M 71 LEU cc_start: 0.7943 (mt) cc_final: 0.7679 (mt) REVERT: M 124 ARG cc_start: 0.6619 (mmp80) cc_final: 0.6407 (mmp80) REVERT: N 11 MET cc_start: 0.9137 (ptp) cc_final: 0.8554 (ptm) REVERT: N 88 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9126 (tp) REVERT: N 108 ASP cc_start: 0.9210 (t0) cc_final: 0.8466 (t0) REVERT: N 115 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8827 (tp) REVERT: N 128 TYR cc_start: 0.8934 (t80) cc_final: 0.8717 (t80) REVERT: O 62 LEU cc_start: 0.8938 (mt) cc_final: 0.8576 (mt) REVERT: O 71 CYS cc_start: 0.8654 (m) cc_final: 0.8301 (m) REVERT: O 72 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8132 (mmtm) REVERT: O 114 ARG cc_start: 0.8766 (OUTLIER) cc_final: 0.7849 (mpt180) REVERT: O 116 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7373 (mp0) REVERT: O 135 ARG cc_start: 0.7430 (mtp180) cc_final: 0.7223 (mtp180) REVERT: P 23 GLU cc_start: 0.8440 (mm-30) cc_final: 0.7537 (tt0) REVERT: P 57 MET cc_start: 0.8572 (mmm) cc_final: 0.7388 (mmm) REVERT: P 59 LYS cc_start: 0.8306 (tppp) cc_final: 0.8027 (mttp) REVERT: P 77 ARG cc_start: 0.8058 (mtp-110) cc_final: 0.7481 (mtm180) REVERT: P 88 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7181 (tm-30) REVERT: P 100 LYS cc_start: 0.7847 (tttm) cc_final: 0.7544 (ttpp) REVERT: P 103 ASN cc_start: 0.8307 (m110) cc_final: 0.7222 (m110) REVERT: P 108 ARG cc_start: 0.7965 (mtm180) cc_final: 0.7539 (mtp85) REVERT: P 123 TYR cc_start: 0.9364 (p90) cc_final: 0.9154 (p90) REVERT: Q 36 ILE cc_start: 0.9449 (tt) cc_final: 0.9220 (tt) REVERT: Q 94 GLN cc_start: 0.8977 (tm130) cc_final: 0.8673 (tm-30) REVERT: Q 99 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7532 (tp30) REVERT: Q 125 GLU cc_start: 0.8271 (tt0) cc_final: 0.8042 (mt-10) REVERT: Q 128 LYS cc_start: 0.8648 (mttt) cc_final: 0.8418 (mttm) REVERT: R 7 LYS cc_start: 0.8612 (tttt) cc_final: 0.8045 (ttpp) REVERT: R 78 ARG cc_start: 0.8232 (mpt-90) cc_final: 0.7790 (mmp80) REVERT: R 80 ARG cc_start: 0.7795 (tpp80) cc_final: 0.7079 (ttp-110) REVERT: R 89 SER cc_start: 0.8365 (m) cc_final: 0.7956 (p) REVERT: S 23 ASP cc_start: 0.8295 (t0) cc_final: 0.8059 (t0) REVERT: S 27 ASN cc_start: 0.7975 (m-40) cc_final: 0.7458 (m-40) REVERT: S 56 LYS cc_start: 0.8238 (ttmt) cc_final: 0.8012 (ttmt) REVERT: S 74 GLN cc_start: 0.8798 (mt0) cc_final: 0.8425 (tp40) REVERT: S 103 ASN cc_start: 0.8389 (p0) cc_final: 0.7814 (t0) REVERT: S 108 LYS cc_start: 0.7555 (mmmt) cc_final: 0.7305 (mmmt) REVERT: S 110 ARG cc_start: 0.7154 (ttp-110) cc_final: 0.6689 (ttm110) REVERT: S 120 ARG cc_start: 0.7579 (mmt180) cc_final: 0.7302 (tpt90) REVERT: S 136 GLN cc_start: 0.8670 (mp10) cc_final: 0.8222 (mp10) REVERT: T 4 VAL cc_start: 0.8761 (OUTLIER) cc_final: 0.8493 (t) REVERT: T 5 SER cc_start: 0.9402 (m) cc_final: 0.8668 (p) REVERT: T 8 ASP cc_start: 0.8399 (m-30) cc_final: 0.7894 (m-30) REVERT: T 126 ASP cc_start: 0.8324 (OUTLIER) cc_final: 0.7964 (m-30) REVERT: T 134 ARG cc_start: 0.8673 (mtt90) cc_final: 0.8335 (mtt180) REVERT: U 23 ARG cc_start: 0.7711 (tpp80) cc_final: 0.7335 (ttm170) REVERT: V 1 MET cc_start: 0.7082 (tpt) cc_final: 0.6840 (tpt) REVERT: V 7 GLN cc_start: 0.8082 (pt0) cc_final: 0.7767 (pm20) REVERT: V 21 ASN cc_start: 0.8428 (t0) cc_final: 0.7708 (t0) REVERT: V 75 GLN cc_start: 0.8619 (mm110) cc_final: 0.8366 (mm-40) REVERT: W 5 SER cc_start: 0.8744 (t) cc_final: 0.8457 (t) REVERT: W 23 ARG cc_start: 0.8421 (mmm160) cc_final: 0.8205 (mtt-85) REVERT: W 28 ARG cc_start: 0.7122 (OUTLIER) cc_final: 0.6247 (ttp-170) REVERT: W 32 LYS cc_start: 0.8510 (mtmt) cc_final: 0.8206 (mtmt) REVERT: W 47 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8628 (tp) REVERT: W 88 LYS cc_start: 0.8244 (mttm) cc_final: 0.8026 (mmtt) REVERT: W 119 LYS cc_start: 0.9141 (mttp) cc_final: 0.8762 (mttp) REVERT: X 133 LEU cc_start: 0.8453 (tp) cc_final: 0.7784 (mp) REVERT: Y 43 LYS cc_start: 0.8504 (mtpt) cc_final: 0.8097 (mptt) REVERT: Y 46 GLU cc_start: 0.8331 (pt0) cc_final: 0.8019 (pt0) REVERT: Y 52 LYS cc_start: 0.8273 (ttpt) cc_final: 0.7895 (tttp) REVERT: Y 68 LYS cc_start: 0.8699 (tttt) cc_final: 0.8405 (tptm) REVERT: Y 90 ARG cc_start: 0.8780 (OUTLIER) cc_final: 0.8558 (mtt90) REVERT: Y 105 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.5651 (ttm110) REVERT: Y 111 ARG cc_start: 0.8637 (ttm110) cc_final: 0.8326 (ttp-110) REVERT: Z 44 GLN cc_start: 0.7835 (tp-100) cc_final: 0.7564 (tp40) REVERT: Z 46 LYS cc_start: 0.7635 (OUTLIER) cc_final: 0.7301 (ttmt) REVERT: Z 75 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8595 (tt) REVERT: Z 82 HIS cc_start: 0.8116 (t70) cc_final: 0.7879 (t70) REVERT: a 42 ARG cc_start: 0.8154 (ptp-110) cc_final: 0.7477 (ptm160) REVERT: a 64 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8288 (tm) REVERT: b 3 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8262 (tt) REVERT: b 18 LYS cc_start: 0.8506 (OUTLIER) cc_final: 0.8286 (mtpt) REVERT: b 22 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8787 (mmtt) REVERT: b 31 HIS cc_start: 0.8215 (p90) cc_final: 0.7924 (p90) REVERT: b 34 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.7216 (m-30) REVERT: b 43 ILE cc_start: 0.8535 (OUTLIER) cc_final: 0.8243 (mt) REVERT: b 51 GLN cc_start: 0.8738 (mt0) cc_final: 0.8414 (mt0) REVERT: b 80 ARG cc_start: 0.8408 (ttm110) cc_final: 0.8034 (ttm110) REVERT: c 11 LYS cc_start: 0.7926 (ttmt) cc_final: 0.7443 (ptmm) REVERT: c 14 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8225 (tppp) REVERT: c 27 GLN cc_start: 0.8874 (tt0) cc_final: 0.8430 (tt0) REVERT: c 49 ARG cc_start: 0.8410 (ptt180) cc_final: 0.7707 (ptt180) REVERT: c 50 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7755 (tm-30) REVERT: c 57 MET cc_start: 0.7874 (mmm) cc_final: 0.7145 (mmm) REVERT: d 41 GLN cc_start: 0.9103 (OUTLIER) cc_final: 0.8461 (mp10) REVERT: e 31 LYS cc_start: 0.8884 (mmtm) cc_final: 0.8222 (mptt) REVERT: e 35 TYR cc_start: 0.9080 (t80) cc_final: 0.8670 (t80) REVERT: f 81 LYS cc_start: 0.6143 (OUTLIER) cc_final: 0.5321 (pttm) REVERT: f 91 ILE cc_start: 0.6676 (OUTLIER) cc_final: 0.6465 (pp) REVERT: f 96 LYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7548 (mtmt) REVERT: f 128 ILE cc_start: 0.8464 (mt) cc_final: 0.7683 (pt) REVERT: f 144 SER cc_start: 0.7685 (m) cc_final: 0.7132 (p) REVERT: f 146 PHE cc_start: 0.7902 (m-80) cc_final: 0.7671 (m-80) REVERT: g 63 LYS cc_start: 0.8792 (mmtt) cc_final: 0.8493 (mtpt) REVERT: g 71 ASP cc_start: 0.8224 (t70) cc_final: 0.7352 (t70) REVERT: g 101 GLU cc_start: 0.7926 (mp0) cc_final: 0.7346 (mp0) REVERT: g 119 ASN cc_start: 0.6067 (OUTLIER) cc_final: 0.5687 (p0) REVERT: g 150 ASP cc_start: 0.8233 (t70) cc_final: 0.7725 (t0) REVERT: g 179 MET cc_start: 0.8719 (mmt) cc_final: 0.8282 (mmp) REVERT: g 208 VAL cc_start: 0.8339 (OUTLIER) cc_final: 0.8107 (p) REVERT: g 224 ASP cc_start: 0.8497 (m-30) cc_final: 0.7808 (m-30) REVERT: g 280 GLU cc_start: 0.8476 (tp30) cc_final: 0.8133 (tp30) REVERT: g 282 LYS cc_start: 0.9062 (mtmt) cc_final: 0.8768 (mmtt) REVERT: g 308 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8726 (tp) REVERT: g 323 MET cc_start: 0.8417 (tpp) cc_final: 0.8206 (mtt) REVERT: h 1 MET cc_start: 0.8275 (ttt) cc_final: 0.7726 (ttt) REVERT: h 12 ARG cc_start: 0.8093 (mpt-90) cc_final: 0.7399 (mtm-85) REVERT: h 16 LYS cc_start: 0.8221 (OUTLIER) cc_final: 0.7964 (mmmm) REVERT: i 7 LYS cc_start: 0.8197 (mttt) cc_final: 0.7831 (mttt) REVERT: i 31 GLU cc_start: 0.7221 (OUTLIER) cc_final: 0.6935 (pp20) REVERT: i 39 THR cc_start: 0.8591 (m) cc_final: 0.8241 (p) REVERT: i 40 LYS cc_start: 0.8744 (pttt) cc_final: 0.8415 (ptmm) REVERT: i 97 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8361 (mm) REVERT: i 99 GLU cc_start: 0.8158 (mt-10) cc_final: 0.7556 (mt-10) REVERT: j 9 TYR cc_start: 0.3503 (m-80) cc_final: 0.3029 (t80) REVERT: j 21 MET cc_start: 0.2565 (mmm) cc_final: 0.2273 (mmm) REVERT: j 39 TYR cc_start: 0.3983 (OUTLIER) cc_final: 0.3359 (t80) REVERT: j 63 ILE cc_start: 0.5350 (OUTLIER) cc_final: 0.5131 (tp) REVERT: j 79 GLU cc_start: 0.5263 (OUTLIER) cc_final: 0.4230 (mp0) REVERT: j 84 ASP cc_start: 0.4217 (OUTLIER) cc_final: 0.3773 (m-30) REVERT: j 124 GLU cc_start: 0.3206 (OUTLIER) cc_final: 0.2510 (pt0) REVERT: k 201 MET cc_start: 0.0080 (ppp) cc_final: -0.0321 (ttp) REVERT: k 252 ASP cc_start: 0.2819 (p0) cc_final: 0.2532 (p0) REVERT: k 377 ILE cc_start: -0.1850 (mt) cc_final: -0.2241 (pt) REVERT: k 482 MET cc_start: 0.2887 (mtp) cc_final: 0.2502 (tmm) REVERT: m 24 LYS cc_start: 0.6440 (mtmt) cc_final: 0.5472 (mmtt) REVERT: m 71 LYS cc_start: 0.4061 (OUTLIER) cc_final: 0.3418 (pttm) REVERT: m 84 LYS cc_start: 0.7774 (ttpp) cc_final: 0.6438 (mmtt) REVERT: m 132 LEU cc_start: 0.7795 (OUTLIER) cc_final: 0.7432 (tp) REVERT: o 239 GLN cc_start: 0.1239 (OUTLIER) cc_final: 0.0973 (tm-30) REVERT: o 330 LEU cc_start: -0.0568 (OUTLIER) cc_final: -0.0819 (pp) REVERT: o 346 ASP cc_start: 0.0662 (OUTLIER) cc_final: 0.0065 (p0) REVERT: o 388 TYR cc_start: 0.0200 (OUTLIER) cc_final: -0.0209 (t80) REVERT: p 616 ASP cc_start: 0.1088 (OUTLIER) cc_final: 0.0837 (p0) REVERT: q 682 MET cc_start: -0.0133 (mtp) cc_final: -0.0543 (tpt) REVERT: q 783 GLU cc_start: -0.0363 (OUTLIER) cc_final: -0.0991 (mp0) outliers start: 403 outliers final: 235 residues processed: 1727 average time/residue: 1.1274 time to fit residues: 3292.7685 Evaluate side-chains 1692 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1385 time to evaluate : 6.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 153 SER Chi-restraints excluded: chain A residue 162 CYS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 78 ASP Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 60 GLU Chi-restraints excluded: chain C residue 72 GLN Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain D residue 40 ARG Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 221 ARG Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 68 LYS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 129 GLN Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 47 ARG Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 161 HIS Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 6 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 42 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 120 SER Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain Q residue 132 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 10 SER Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 67 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 75 GLN Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 34 ASN Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 105 THR Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 22 LYS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 145 LEU Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 31 GLU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain i residue 109 LEU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 254 MET Chi-restraints excluded: chain k residue 274 ILE Chi-restraints excluded: chain k residue 310 MET Chi-restraints excluded: chain k residue 353 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 330 LEU Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 384 LEU Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 391 ILE Chi-restraints excluded: chain p residue 77 GLN Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 134 MET Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 200 ASP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 489 VAL Chi-restraints excluded: chain p residue 616 ASP Chi-restraints excluded: chain q residue 258 LEU Chi-restraints excluded: chain q residue 273 GLN Chi-restraints excluded: chain q residue 550 LEU Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 633 MET Chi-restraints excluded: chain q residue 645 ILE Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 790 optimal weight: 9.9990 chunk 538 optimal weight: 0.0570 chunk 13 optimal weight: 10.0000 chunk 706 optimal weight: 10.0000 chunk 391 optimal weight: 5.9990 chunk 809 optimal weight: 6.9990 chunk 656 optimal weight: 8.9990 chunk 1 optimal weight: 30.0000 chunk 484 optimal weight: 1.9990 chunk 851 optimal weight: 40.0000 chunk 239 optimal weight: 0.9980 overall best weight: 3.2104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 15 GLN A 131 GLN C 87 ASN D 67 ASN ** D 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 209 HIS ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN I 32 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN N 21 ASN N 62 GLN N 69 ASN O 24 ASN ** O 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 77 GLN R 95 HIS U 20 HIS X 21 ASN X 99 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 221 ASN k 263 GLN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 415 GLN ** m 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 307 ASN p 513 ASN p 612 ASN ** q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 544 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.3308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 110051 Z= 0.303 Angle : 0.769 24.884 157771 Z= 0.404 Chirality : 0.042 0.322 19247 Planarity : 0.007 0.134 13123 Dihedral : 24.016 179.400 38340 Min Nonbonded Distance : 0.997 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.79 % Allowed : 7.24 % Favored : 91.97 % Rotamer: Outliers : 7.12 % Allowed : 22.37 % Favored : 70.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.26 % Twisted General : 0.01 % 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: -0.35 (0.09), residues: 7928 helix: 2.16 (0.10), residues: 2755 sheet: -0.92 (0.13), residues: 1459 loop : -1.88 (0.09), residues: 3714 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP g 135 HIS 0.008 0.001 HIS N 5 PHE 0.021 0.002 PHE K 41 TYR 0.026 0.002 TYR C 248 ARG 0.007 0.001 ARG a 51 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1881 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 1395 time to evaluate : 6.696 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: A 21 ARG cc_start: 0.8195 (mtm110) cc_final: 0.7656 (mtp85) REVERT: A 33 GLN cc_start: 0.8906 (OUTLIER) cc_final: 0.8079 (mp-120) REVERT: A 71 GLU cc_start: 0.8024 (mp0) cc_final: 0.7441 (pm20) REVERT: A 83 GLN cc_start: 0.8681 (mt0) cc_final: 0.8432 (mp10) REVERT: A 154 GLU cc_start: 0.8523 (mp0) cc_final: 0.8202 (mp0) REVERT: B 72 ASP cc_start: 0.8013 (m-30) cc_final: 0.7779 (m-30) REVERT: B 78 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.8378 (m-30) REVERT: B 83 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8338 (mtpm) REVERT: B 104 ASP cc_start: 0.8177 (t0) cc_final: 0.7820 (t0) REVERT: B 131 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.4697 (t0) REVERT: B 132 ASP cc_start: 0.8207 (t70) cc_final: 0.7297 (m-30) REVERT: B 149 GLN cc_start: 0.8687 (tt0) cc_final: 0.8398 (mt0) REVERT: B 152 ARG cc_start: 0.8987 (OUTLIER) cc_final: 0.8364 (mtp85) REVERT: B 173 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8777 (p) REVERT: B 179 SER cc_start: 0.6418 (OUTLIER) cc_final: 0.6134 (p) REVERT: B 198 GLU cc_start: 0.8312 (tt0) cc_final: 0.7962 (tt0) REVERT: B 202 LYS cc_start: 0.8709 (pttt) cc_final: 0.8052 (ptmt) REVERT: B 214 LYS cc_start: 0.8678 (mmtt) cc_final: 0.8256 (tppp) REVERT: C 51 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8719 (tptt) REVERT: C 72 GLN cc_start: 0.8841 (OUTLIER) cc_final: 0.8620 (mp10) REVERT: C 113 ASN cc_start: 0.8522 (t0) cc_final: 0.7872 (t0) REVERT: C 146 ARG cc_start: 0.8809 (OUTLIER) cc_final: 0.7776 (mtp180) REVERT: C 173 ARG cc_start: 0.8922 (ttt90) cc_final: 0.8685 (ttt-90) REVERT: C 210 ARG cc_start: 0.8616 (mmm-85) cc_final: 0.8254 (mtm-85) REVERT: C 236 GLU cc_start: 0.8509 (pt0) cc_final: 0.7824 (tm-30) REVERT: D 23 GLU cc_start: 0.8145 (tp30) cc_final: 0.7599 (tp30) REVERT: D 38 GLU cc_start: 0.8476 (tp30) cc_final: 0.7655 (tt0) REVERT: D 40 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7722 (ptp90) REVERT: D 74 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7733 (mt-10) REVERT: D 75 LYS cc_start: 0.8570 (OUTLIER) cc_final: 0.8232 (mttm) REVERT: D 93 ASP cc_start: 0.7722 (OUTLIER) cc_final: 0.7258 (p0) REVERT: D 103 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.7649 (mt-10) REVERT: D 120 TYR cc_start: 0.8607 (OUTLIER) cc_final: 0.8223 (m-10) REVERT: D 212 LYS cc_start: 0.7858 (tptp) cc_final: 0.7614 (tptp) REVERT: D 223 LYS cc_start: 0.8053 (tttt) cc_final: 0.7605 (tptt) REVERT: E 32 SER cc_start: 0.9078 (OUTLIER) cc_final: 0.8824 (p) REVERT: E 127 LYS cc_start: 0.8756 (mmmm) cc_final: 0.8538 (mmtm) REVERT: E 133 LYS cc_start: 0.8475 (mmtp) cc_final: 0.8235 (mmmt) REVERT: E 155 LYS cc_start: 0.8730 (OUTLIER) cc_final: 0.8384 (mptt) REVERT: E 163 ASP cc_start: 0.8748 (t0) cc_final: 0.8484 (t0) REVERT: E 199 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8206 (mt-10) REVERT: E 200 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8090 (mmt-90) REVERT: E 221 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.7436 (mtt-85) REVERT: E 245 LYS cc_start: 0.8657 (tttt) cc_final: 0.8350 (tptt) REVERT: F 40 GLN cc_start: 0.7834 (tt0) cc_final: 0.7100 (mp-120) REVERT: F 43 LYS cc_start: 0.8733 (mttt) cc_final: 0.8393 (mttm) REVERT: F 67 SER cc_start: 0.8985 (t) cc_final: 0.8600 (p) REVERT: F 82 LYS cc_start: 0.8802 (tttt) cc_final: 0.8486 (mptt) REVERT: F 100 MET cc_start: 0.9203 (ptt) cc_final: 0.8894 (ptt) REVERT: F 119 THR cc_start: 0.8881 (m) cc_final: 0.8633 (m) REVERT: F 128 ASP cc_start: 0.8309 (t0) cc_final: 0.7712 (m-30) REVERT: F 129 GLN cc_start: 0.8849 (OUTLIER) cc_final: 0.8596 (mt0) REVERT: F 145 ARG cc_start: 0.8040 (OUTLIER) cc_final: 0.7210 (ptt90) REVERT: F 158 ARG cc_start: 0.8193 (OUTLIER) cc_final: 0.7773 (ptt90) REVERT: F 218 GLU cc_start: 0.8412 (tt0) cc_final: 0.8177 (tt0) REVERT: G 1 MET cc_start: 0.7263 (ptt) cc_final: 0.7007 (ptp) REVERT: G 34 GLN cc_start: 0.6801 (mt0) cc_final: 0.6431 (mt0) REVERT: G 37 ASP cc_start: 0.8331 (p0) cc_final: 0.8114 (p0) REVERT: G 48 TYR cc_start: 0.8166 (m-80) cc_final: 0.7940 (m-10) REVERT: G 50 PHE cc_start: 0.8507 (m-80) cc_final: 0.8222 (m-80) REVERT: G 59 GLN cc_start: 0.8575 (mp10) cc_final: 0.8129 (mp10) REVERT: G 63 MET cc_start: 0.9107 (mtp) cc_final: 0.8779 (mtm) REVERT: G 71 THR cc_start: 0.8615 (p) cc_final: 0.8321 (t) REVERT: G 116 LYS cc_start: 0.8284 (tttm) cc_final: 0.8033 (tttm) REVERT: G 151 ASP cc_start: 0.7742 (m-30) cc_final: 0.7085 (t0) REVERT: G 189 GLN cc_start: 0.8001 (tt0) cc_final: 0.7655 (tm-30) REVERT: G 203 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.7414 (mt-10) REVERT: G 223 LYS cc_start: 0.7262 (tttp) cc_final: 0.6855 (ptmm) REVERT: H 9 LEU cc_start: 0.7243 (mp) cc_final: 0.6482 (tt) REVERT: H 27 LEU cc_start: 0.8466 (mt) cc_final: 0.7976 (mt) REVERT: H 48 GLU cc_start: 0.6871 (tm-30) cc_final: 0.6331 (tm-30) REVERT: H 79 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7687 (ttm-80) REVERT: H 110 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7648 (pt0) REVERT: H 125 ILE cc_start: 0.7923 (mt) cc_final: 0.7447 (mt) REVERT: I 28 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7372 (mt-10) REVERT: I 88 ASN cc_start: 0.8357 (m-40) cc_final: 0.8043 (t0) REVERT: I 89 GLU cc_start: 0.8156 (mm-30) cc_final: 0.7821 (mm-30) REVERT: I 152 LYS cc_start: 0.8550 (ttmt) cc_final: 0.7988 (tptp) REVERT: I 165 ARG cc_start: 0.7745 (mmt90) cc_final: 0.7393 (mtm110) REVERT: I 179 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.8237 (mmt-90) REVERT: J 16 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7982 (mptt) REVERT: J 17 ARG cc_start: 0.8300 (mtt-85) cc_final: 0.7988 (mtt-85) REVERT: J 34 TYR cc_start: 0.8862 (m-80) cc_final: 0.8516 (m-10) REVERT: K 24 LYS cc_start: 0.7979 (ttmt) cc_final: 0.7539 (tttp) REVERT: K 63 TYR cc_start: 0.7677 (OUTLIER) cc_final: 0.5493 (m-80) REVERT: K 78 GLU cc_start: 0.8376 (tt0) cc_final: 0.7916 (tp30) REVERT: L 15 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.8193 (pttt) REVERT: L 20 PHE cc_start: 0.8337 (t80) cc_final: 0.7814 (t80) REVERT: L 24 LYS cc_start: 0.8962 (ttmm) cc_final: 0.8552 (mttt) REVERT: L 36 LYS cc_start: 0.9093 (OUTLIER) cc_final: 0.8161 (pttt) REVERT: L 46 LYS cc_start: 0.8486 (mttt) cc_final: 0.7901 (mtpp) REVERT: L 117 VAL cc_start: 0.8969 (OUTLIER) cc_final: 0.8715 (m) REVERT: M 71 LEU cc_start: 0.7926 (mt) cc_final: 0.7642 (mt) REVERT: M 124 ARG cc_start: 0.6636 (mmp80) cc_final: 0.6428 (mmp80) REVERT: N 11 MET cc_start: 0.9144 (ptp) cc_final: 0.8683 (ptm) REVERT: N 88 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.9191 (tp) REVERT: N 108 ASP cc_start: 0.9194 (t0) cc_final: 0.8786 (t0) REVERT: N 116 ILE cc_start: 0.8909 (OUTLIER) cc_final: 0.8587 (mp) REVERT: O 36 ARG cc_start: 0.8065 (OUTLIER) cc_final: 0.7773 (tpp80) REVERT: O 49 LYS cc_start: 0.8529 (mmtt) cc_final: 0.8186 (mmtm) REVERT: O 71 CYS cc_start: 0.8638 (m) cc_final: 0.8185 (m) REVERT: O 72 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8187 (mmtm) REVERT: O 114 ARG cc_start: 0.8885 (OUTLIER) cc_final: 0.8190 (mpt180) REVERT: O 116 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7554 (mp0) REVERT: P 23 GLU cc_start: 0.8479 (mm-30) cc_final: 0.7570 (tt0) REVERT: P 57 MET cc_start: 0.8641 (mmm) cc_final: 0.7485 (mmm) REVERT: P 59 LYS cc_start: 0.8209 (tppp) cc_final: 0.7878 (mttp) REVERT: P 77 ARG cc_start: 0.8309 (mtp-110) cc_final: 0.7650 (mtm180) REVERT: P 88 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7257 (tm-30) REVERT: P 100 LYS cc_start: 0.7933 (tttm) cc_final: 0.7612 (ttpp) REVERT: P 103 ASN cc_start: 0.8278 (m110) cc_final: 0.7189 (m110) REVERT: P 108 ARG cc_start: 0.8026 (OUTLIER) cc_final: 0.7618 (mtp85) REVERT: P 123 TYR cc_start: 0.9352 (p90) cc_final: 0.9131 (p90) REVERT: Q 36 ILE cc_start: 0.9461 (tt) cc_final: 0.9244 (tt) REVERT: Q 79 TYR cc_start: 0.8828 (m-80) cc_final: 0.8464 (m-80) REVERT: Q 82 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8171 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9076 (tm130) cc_final: 0.8733 (tm-30) REVERT: Q 99 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7563 (tp30) REVERT: Q 100 GLN cc_start: 0.8593 (tm-30) cc_final: 0.8366 (tm-30) REVERT: Q 125 GLU cc_start: 0.8434 (tt0) cc_final: 0.8222 (mt-10) REVERT: Q 128 LYS cc_start: 0.8827 (mttt) cc_final: 0.8586 (mttm) REVERT: R 7 LYS cc_start: 0.8631 (tttt) cc_final: 0.8036 (ttpp) REVERT: R 20 TYR cc_start: 0.8473 (m-80) cc_final: 0.7945 (m-80) REVERT: R 78 ARG cc_start: 0.8240 (mpt-90) cc_final: 0.7756 (mmp80) REVERT: R 80 ARG cc_start: 0.7710 (tpp80) cc_final: 0.6917 (ttp-110) REVERT: R 89 SER cc_start: 0.8283 (m) cc_final: 0.7867 (p) REVERT: R 105 GLN cc_start: 0.8498 (mp10) cc_final: 0.8148 (mp10) REVERT: R 128 ARG cc_start: 0.4669 (OUTLIER) cc_final: 0.3322 (mpt180) REVERT: S 23 ASP cc_start: 0.8538 (t0) cc_final: 0.8253 (t0) REVERT: S 27 ASN cc_start: 0.7868 (m-40) cc_final: 0.7368 (m-40) REVERT: S 74 GLN cc_start: 0.8726 (mt0) cc_final: 0.8308 (tp40) REVERT: S 110 ARG cc_start: 0.7228 (ttp-110) cc_final: 0.6294 (ttp80) REVERT: S 114 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.6923 (mp0) REVERT: S 120 ARG cc_start: 0.7652 (mmt180) cc_final: 0.7348 (tpt90) REVERT: T 4 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8511 (t) REVERT: T 5 SER cc_start: 0.9391 (m) cc_final: 0.8724 (p) REVERT: T 8 ASP cc_start: 0.8436 (m-30) cc_final: 0.7987 (m-30) REVERT: T 134 ARG cc_start: 0.8666 (mtt90) cc_final: 0.8418 (mtt90) REVERT: U 23 ARG cc_start: 0.7876 (tpp80) cc_final: 0.7538 (ttm170) REVERT: U 27 THR cc_start: 0.8564 (OUTLIER) cc_final: 0.8294 (p) REVERT: U 83 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.7712 (pt0) REVERT: V 2 GLU cc_start: 0.8490 (mm-30) cc_final: 0.8137 (mm-30) REVERT: V 21 ASN cc_start: 0.8494 (t0) cc_final: 0.7779 (t0) REVERT: W 5 SER cc_start: 0.8874 (t) cc_final: 0.8587 (t) REVERT: W 28 ARG cc_start: 0.7461 (OUTLIER) cc_final: 0.6533 (ttp-170) REVERT: W 32 LYS cc_start: 0.8680 (mtmt) cc_final: 0.8368 (mtmt) REVERT: W 47 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8636 (tp) REVERT: W 88 LYS cc_start: 0.8350 (mttm) cc_final: 0.8039 (mmtt) REVERT: W 119 LYS cc_start: 0.9227 (mttp) cc_final: 0.8960 (mttm) REVERT: Y 43 LYS cc_start: 0.8481 (mtpt) cc_final: 0.8098 (mptt) REVERT: Y 46 GLU cc_start: 0.8290 (pt0) cc_final: 0.7976 (pt0) REVERT: Y 52 LYS cc_start: 0.8279 (ttpt) cc_final: 0.7887 (tttp) REVERT: Y 68 LYS cc_start: 0.8893 (tttt) cc_final: 0.8597 (tptm) REVERT: Y 90 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.7328 (mtp180) REVERT: Y 105 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.5949 (ttm110) REVERT: Z 44 GLN cc_start: 0.7968 (tp-100) cc_final: 0.7598 (tp40) REVERT: Z 46 LYS cc_start: 0.7628 (OUTLIER) cc_final: 0.7314 (ttmt) REVERT: Z 51 MET cc_start: 0.8419 (mmm) cc_final: 0.8066 (mmm) REVERT: Z 75 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8656 (tt) REVERT: a 42 ARG cc_start: 0.8065 (ptp-110) cc_final: 0.7412 (ptm160) REVERT: a 64 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8358 (tm) REVERT: b 3 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8208 (tt) REVERT: b 18 LYS cc_start: 0.8786 (mtmm) cc_final: 0.8353 (mtpt) REVERT: b 31 HIS cc_start: 0.8337 (p90) cc_final: 0.8016 (p90) REVERT: b 34 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: b 51 GLN cc_start: 0.8753 (mt0) cc_final: 0.8437 (mt0) REVERT: b 80 ARG cc_start: 0.8306 (ttm110) cc_final: 0.8029 (ttm110) REVERT: c 11 LYS cc_start: 0.8102 (ttmt) cc_final: 0.7820 (ttpt) REVERT: c 14 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.8250 (tppp) REVERT: c 15 VAL cc_start: 0.8852 (t) cc_final: 0.8607 (p) REVERT: c 36 THR cc_start: 0.8725 (p) cc_final: 0.8488 (t) REVERT: d 41 GLN cc_start: 0.9128 (OUTLIER) cc_final: 0.8489 (mp10) REVERT: e 16 SER cc_start: 0.9127 (m) cc_final: 0.8703 (p) REVERT: e 31 LYS cc_start: 0.9024 (mmtm) cc_final: 0.8363 (mptt) REVERT: e 35 TYR cc_start: 0.9173 (t80) cc_final: 0.8785 (t80) REVERT: f 81 LYS cc_start: 0.6430 (OUTLIER) cc_final: 0.5461 (mptt) REVERT: f 91 ILE cc_start: 0.6847 (OUTLIER) cc_final: 0.6493 (pp) REVERT: f 96 LYS cc_start: 0.7829 (OUTLIER) cc_final: 0.7408 (ptmt) REVERT: f 144 SER cc_start: 0.7803 (m) cc_final: 0.7131 (p) REVERT: f 146 PHE cc_start: 0.7915 (m-80) cc_final: 0.7670 (m-80) REVERT: g 40 ASP cc_start: 0.8063 (t70) cc_final: 0.7849 (t0) REVERT: g 54 GLN cc_start: 0.8529 (pt0) cc_final: 0.8046 (pm20) REVERT: g 63 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8608 (mtpt) REVERT: g 71 ASP cc_start: 0.8333 (t70) cc_final: 0.7524 (t0) REVERT: g 101 GLU cc_start: 0.7942 (mp0) cc_final: 0.7334 (mp0) REVERT: g 119 ASN cc_start: 0.6294 (OUTLIER) cc_final: 0.5954 (p0) REVERT: g 150 ASP cc_start: 0.7969 (t70) cc_final: 0.7500 (t0) REVERT: g 179 MET cc_start: 0.8556 (mmt) cc_final: 0.8088 (mmt) REVERT: g 196 GLU cc_start: 0.7613 (mm-30) cc_final: 0.6981 (tm-30) REVERT: g 223 LYS cc_start: 0.8824 (tttp) cc_final: 0.8484 (tttt) REVERT: g 224 ASP cc_start: 0.8520 (m-30) cc_final: 0.8162 (m-30) REVERT: g 280 GLU cc_start: 0.8452 (tp30) cc_final: 0.8107 (tp30) REVERT: g 282 LYS cc_start: 0.9057 (mtmt) cc_final: 0.8750 (mmtt) REVERT: g 308 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8809 (tp) REVERT: g 320 TRP cc_start: 0.8259 (m100) cc_final: 0.7951 (m100) REVERT: h 1 MET cc_start: 0.8615 (ttt) cc_final: 0.8202 (ttt) REVERT: h 12 ARG cc_start: 0.8253 (mpt-90) cc_final: 0.7873 (mmt-90) REVERT: h 16 LYS cc_start: 0.8155 (OUTLIER) cc_final: 0.7924 (mmmm) REVERT: i 7 LYS cc_start: 0.8036 (mttt) cc_final: 0.7619 (mttt) REVERT: i 30 GLU cc_start: 0.8150 (pt0) cc_final: 0.7739 (pt0) REVERT: i 34 GLU cc_start: 0.8250 (OUTLIER) cc_final: 0.7981 (pt0) REVERT: i 40 LYS cc_start: 0.8881 (pttt) cc_final: 0.8591 (ptmm) REVERT: i 97 LEU cc_start: 0.8812 (OUTLIER) cc_final: 0.8277 (mm) REVERT: j 9 TYR cc_start: 0.3484 (m-80) cc_final: 0.3024 (t80) REVERT: j 11 ASN cc_start: 0.3100 (OUTLIER) cc_final: 0.2177 (m-40) REVERT: j 39 TYR cc_start: 0.3886 (OUTLIER) cc_final: 0.3537 (t80) REVERT: j 63 ILE cc_start: 0.5475 (OUTLIER) cc_final: 0.5236 (tp) REVERT: j 79 GLU cc_start: 0.5284 (OUTLIER) cc_final: 0.4216 (mp0) REVERT: j 84 ASP cc_start: 0.4391 (OUTLIER) cc_final: 0.3859 (m-30) REVERT: j 94 ASP cc_start: 0.3823 (OUTLIER) cc_final: 0.3591 (t0) REVERT: j 124 GLU cc_start: 0.3319 (OUTLIER) cc_final: 0.2453 (pt0) REVERT: m 10 HIS cc_start: 0.5219 (OUTLIER) cc_final: 0.4620 (t-170) REVERT: m 24 LYS cc_start: 0.6343 (mtmt) cc_final: 0.5414 (mmtt) REVERT: m 71 LYS cc_start: 0.4197 (OUTLIER) cc_final: 0.3534 (pttt) REVERT: m 84 LYS cc_start: 0.7647 (ttpp) cc_final: 0.6331 (mmtt) REVERT: o 206 LEU cc_start: -0.0195 (OUTLIER) cc_final: -0.0814 (mt) REVERT: o 239 GLN cc_start: 0.1156 (OUTLIER) cc_final: 0.0908 (tm-30) REVERT: o 346 ASP cc_start: -0.0255 (OUTLIER) cc_final: -0.0772 (p0) REVERT: o 388 TYR cc_start: 0.0224 (OUTLIER) cc_final: -0.0187 (t80) REVERT: p 194 MET cc_start: 0.3749 (mmm) cc_final: 0.3232 (tpt) REVERT: p 581 MET cc_start: 0.1457 (OUTLIER) cc_final: -0.0448 (mmt) REVERT: q 682 MET cc_start: -0.0010 (mtp) cc_final: -0.0464 (tpt) REVERT: q 783 GLU cc_start: -0.0213 (OUTLIER) cc_final: -0.0822 (mp0) outliers start: 486 outliers final: 309 residues processed: 1680 average time/residue: 1.1109 time to fit residues: 3167.0769 Evaluate side-chains 1725 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1338 time to evaluate : 6.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 153 SER Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 162 CYS Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 201 LEU Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 78 ASP Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 72 GLN Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 40 ARG Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 104 SER Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 196 THR Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 221 SER Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 32 SER Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 221 ARG Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 68 LYS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 129 GLN Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 159 ARG Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 148 THR Chi-restraints excluded: chain G residue 180 THR Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 101 VAL Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 29 GLN Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 99 ARG Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 100 LYS Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 120 SER Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 24 ASN Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 36 ARG Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 61 MET Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 110 LEU Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 108 ARG Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 99 VAL Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 104 THR Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 10 SER Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 60 THR Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 40 LEU Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 105 THR Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 55 THR Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 12 VAL Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 34 GLU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 80 SER Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 87 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 29 GLU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 91 SER Chi-restraints excluded: chain j residue 94 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 195 TYR Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 301 THR Chi-restraints excluded: chain k residue 353 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 10 HIS Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 312 THR Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 391 ILE Chi-restraints excluded: chain p residue 77 GLN Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 134 MET Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 200 ASP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 485 LEU Chi-restraints excluded: chain p residue 581 MET Chi-restraints excluded: chain q residue 258 LEU Chi-restraints excluded: chain q residue 273 GLN Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 633 MET Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Chi-restraints excluded: chain s residue 227 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 319 optimal weight: 7.9990 chunk 854 optimal weight: 40.0000 chunk 187 optimal weight: 30.0000 chunk 557 optimal weight: 0.0980 chunk 234 optimal weight: 0.5980 chunk 950 optimal weight: 30.0000 chunk 788 optimal weight: 5.9990 chunk 439 optimal weight: 1.9990 chunk 78 optimal weight: 50.0000 chunk 314 optimal weight: 0.0370 chunk 498 optimal weight: 20.0000 overall best weight: 1.7462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 15 GLN C 87 ASN E 209 HIS ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN H 42 GLN I 32 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN N 62 GLN N 69 ASN O 29 HIS ** O 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 95 HIS ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 93 ASN V 33 GLN W 117 HIS X 21 ASN X 99 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 94 ASN i 60 HIS ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 496 ASN ** m 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.3540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 110051 Z= 0.207 Angle : 0.731 24.683 157771 Z= 0.386 Chirality : 0.039 0.301 19247 Planarity : 0.006 0.126 13123 Dihedral : 23.978 179.996 38329 Min Nonbonded Distance : 1.075 Molprobity Statistics. All-atom Clashscore : 14.21 Ramachandran Plot: Outliers : 0.79 % Allowed : 6.95 % Favored : 92.26 % Rotamer: Outliers : 6.29 % Allowed : 23.47 % Favored : 70.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.26 % Twisted General : 0.01 % 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: -0.28 (0.09), residues: 7928 helix: 2.19 (0.10), residues: 2760 sheet: -0.90 (0.13), residues: 1442 loop : -1.81 (0.10), residues: 3726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 29 HIS 0.007 0.001 HIS E 201 PHE 0.023 0.001 PHE O 23 TYR 0.024 0.001 TYR C 248 ARG 0.007 0.000 ARG X 16 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1818 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 1389 time to evaluate : 6.720 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: A 21 ARG cc_start: 0.8179 (mtm110) cc_final: 0.7565 (mtp85) REVERT: A 33 GLN cc_start: 0.8855 (OUTLIER) cc_final: 0.7981 (mp-120) REVERT: A 71 GLU cc_start: 0.8056 (mp0) cc_final: 0.7451 (pm20) REVERT: A 83 GLN cc_start: 0.8688 (mt0) cc_final: 0.8454 (mp10) REVERT: B 30 TYR cc_start: 0.8147 (m-80) cc_final: 0.7877 (m-80) REVERT: B 72 ASP cc_start: 0.7984 (m-30) cc_final: 0.7747 (m-30) REVERT: B 83 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8354 (mtpm) REVERT: B 104 ASP cc_start: 0.8206 (t0) cc_final: 0.7771 (t0) REVERT: B 131 ASP cc_start: 0.6869 (OUTLIER) cc_final: 0.4395 (t0) REVERT: B 132 ASP cc_start: 0.8209 (t70) cc_final: 0.7368 (m-30) REVERT: B 140 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8749 (tt) REVERT: B 149 GLN cc_start: 0.8676 (tt0) cc_final: 0.8385 (mt0) REVERT: B 152 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.8320 (mtp85) REVERT: B 173 THR cc_start: 0.9011 (OUTLIER) cc_final: 0.8802 (p) REVERT: B 198 GLU cc_start: 0.8289 (tt0) cc_final: 0.7976 (mt-10) REVERT: B 202 LYS cc_start: 0.8713 (pttt) cc_final: 0.8067 (ptmt) REVERT: B 214 LYS cc_start: 0.8594 (mmtt) cc_final: 0.8127 (tppp) REVERT: B 224 ASP cc_start: 0.5875 (OUTLIER) cc_final: 0.5622 (t70) REVERT: C 60 GLU cc_start: 0.8382 (mt-10) cc_final: 0.7981 (mp0) REVERT: C 113 ASN cc_start: 0.8491 (t0) cc_final: 0.7956 (t0) REVERT: C 146 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.7640 (mtp-110) REVERT: C 173 ARG cc_start: 0.8876 (ttt90) cc_final: 0.8617 (ttt-90) REVERT: C 210 ARG cc_start: 0.8690 (mmm-85) cc_final: 0.8330 (mtm-85) REVERT: C 236 GLU cc_start: 0.8399 (pt0) cc_final: 0.7719 (tm-30) REVERT: D 23 GLU cc_start: 0.8119 (tp30) cc_final: 0.7545 (tp30) REVERT: D 38 GLU cc_start: 0.8439 (tp30) cc_final: 0.7588 (tt0) REVERT: D 40 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.7608 (ptp90) REVERT: D 74 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7703 (mt-10) REVERT: D 75 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8318 (mttm) REVERT: D 93 ASP cc_start: 0.7613 (OUTLIER) cc_final: 0.7120 (p0) REVERT: D 101 GLN cc_start: 0.8714 (mm-40) cc_final: 0.8398 (mm110) REVERT: D 103 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.7637 (mt-10) REVERT: D 223 LYS cc_start: 0.8000 (tttt) cc_final: 0.7580 (tptt) REVERT: E 11 ARG cc_start: 0.9060 (OUTLIER) cc_final: 0.8806 (ttm170) REVERT: E 32 SER cc_start: 0.9129 (OUTLIER) cc_final: 0.8888 (p) REVERT: E 127 LYS cc_start: 0.8700 (mmmm) cc_final: 0.8473 (mmtm) REVERT: E 155 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8386 (mptt) REVERT: E 163 ASP cc_start: 0.8707 (t0) cc_final: 0.8443 (t0) REVERT: E 200 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8069 (mmt-90) REVERT: E 215 GLU cc_start: 0.8635 (OUTLIER) cc_final: 0.8415 (mp0) REVERT: E 245 LYS cc_start: 0.8658 (tttt) cc_final: 0.8163 (tptt) REVERT: E 255 ARG cc_start: 0.7460 (mtt-85) cc_final: 0.6946 (mmt90) REVERT: F 40 GLN cc_start: 0.7904 (tt0) cc_final: 0.7190 (mp-120) REVERT: F 43 LYS cc_start: 0.8714 (mttt) cc_final: 0.8401 (mttm) REVERT: F 67 SER cc_start: 0.9002 (t) cc_final: 0.8644 (p) REVERT: F 82 LYS cc_start: 0.8768 (tttt) cc_final: 0.8464 (mptt) REVERT: F 100 MET cc_start: 0.9146 (ptt) cc_final: 0.8816 (ptt) REVERT: F 119 THR cc_start: 0.8843 (m) cc_final: 0.8619 (m) REVERT: F 128 ASP cc_start: 0.8240 (t0) cc_final: 0.7626 (m-30) REVERT: F 145 ARG cc_start: 0.8140 (OUTLIER) cc_final: 0.6956 (ptt90) REVERT: F 158 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.7857 (ptt90) REVERT: F 198 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7920 (mt-10) REVERT: F 218 GLU cc_start: 0.8351 (tt0) cc_final: 0.8129 (tt0) REVERT: G 1 MET cc_start: 0.7416 (ptt) cc_final: 0.7211 (ptp) REVERT: G 34 GLN cc_start: 0.6814 (mt0) cc_final: 0.6456 (mt0) REVERT: G 37 ASP cc_start: 0.8352 (p0) cc_final: 0.8146 (p0) REVERT: G 48 TYR cc_start: 0.8079 (m-80) cc_final: 0.7747 (m-10) REVERT: G 50 PHE cc_start: 0.8517 (m-80) cc_final: 0.8035 (m-80) REVERT: G 59 GLN cc_start: 0.8556 (mp10) cc_final: 0.8155 (mp10) REVERT: G 63 MET cc_start: 0.9077 (mtp) cc_final: 0.8737 (mtm) REVERT: G 71 THR cc_start: 0.8629 (p) cc_final: 0.8353 (t) REVERT: G 150 GLU cc_start: 0.7899 (pm20) cc_final: 0.7545 (pm20) REVERT: G 151 ASP cc_start: 0.7828 (m-30) cc_final: 0.7172 (t0) REVERT: G 170 THR cc_start: 0.6466 (OUTLIER) cc_final: 0.6173 (t) REVERT: G 189 GLN cc_start: 0.8122 (tt0) cc_final: 0.7712 (tm-30) REVERT: G 203 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7478 (mt-10) REVERT: G 222 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6701 (mm-30) REVERT: G 223 LYS cc_start: 0.7230 (tttp) cc_final: 0.6912 (pttp) REVERT: H 9 LEU cc_start: 0.7262 (mp) cc_final: 0.6481 (tt) REVERT: H 27 LEU cc_start: 0.8308 (mt) cc_final: 0.8036 (mt) REVERT: H 41 LEU cc_start: 0.8519 (mp) cc_final: 0.8200 (tp) REVERT: H 48 GLU cc_start: 0.6698 (tm-30) cc_final: 0.6150 (tm-30) REVERT: H 79 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.7609 (ttm-80) REVERT: H 110 GLN cc_start: 0.7818 (OUTLIER) cc_final: 0.7479 (pt0) REVERT: H 125 ILE cc_start: 0.7905 (mt) cc_final: 0.7384 (mt) REVERT: I 28 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7376 (mt-10) REVERT: I 88 ASN cc_start: 0.8326 (m-40) cc_final: 0.7746 (t0) REVERT: I 89 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7760 (mm-30) REVERT: I 103 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8532 (mm-40) REVERT: I 152 LYS cc_start: 0.8592 (ttmt) cc_final: 0.7921 (tptp) REVERT: I 165 ARG cc_start: 0.7745 (mmt90) cc_final: 0.7380 (mtm110) REVERT: I 179 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.8282 (mmt-90) REVERT: J 16 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7957 (mptt) REVERT: J 17 ARG cc_start: 0.8242 (mtt-85) cc_final: 0.7493 (mtt90) REVERT: J 34 TYR cc_start: 0.8830 (m-80) cc_final: 0.8502 (m-10) REVERT: J 153 GLU cc_start: 0.8363 (tt0) cc_final: 0.8014 (tt0) REVERT: K 33 GLU cc_start: 0.8117 (mp0) cc_final: 0.7380 (mp0) REVERT: K 34 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.6387 (mm-30) REVERT: K 63 TYR cc_start: 0.7483 (OUTLIER) cc_final: 0.5372 (m-80) REVERT: K 78 GLU cc_start: 0.8352 (tt0) cc_final: 0.7902 (tp30) REVERT: L 11 ARG cc_start: 0.7671 (mtp85) cc_final: 0.6900 (mtm110) REVERT: L 15 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8169 (pttt) REVERT: L 20 PHE cc_start: 0.8258 (t80) cc_final: 0.7769 (t80) REVERT: L 24 LYS cc_start: 0.8911 (ttmm) cc_final: 0.8498 (mttt) REVERT: L 36 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.7812 (pmtt) REVERT: L 46 LYS cc_start: 0.8493 (mttt) cc_final: 0.7924 (mtpp) REVERT: L 117 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8663 (m) REVERT: M 71 LEU cc_start: 0.7906 (mt) cc_final: 0.7623 (mt) REVERT: N 11 MET cc_start: 0.9096 (ptp) cc_final: 0.8848 (ptm) REVERT: N 88 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9181 (tp) REVERT: N 108 ASP cc_start: 0.9117 (t0) cc_final: 0.8726 (t0) REVERT: N 115 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8858 (tp) REVERT: O 49 LYS cc_start: 0.8481 (mmtt) cc_final: 0.8141 (mmtm) REVERT: O 62 LEU cc_start: 0.8969 (mt) cc_final: 0.8767 (mt) REVERT: O 71 CYS cc_start: 0.8632 (m) cc_final: 0.8123 (m) REVERT: O 72 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8143 (mmtp) REVERT: O 82 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8330 (mmmm) REVERT: O 114 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8080 (mmt180) REVERT: O 116 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7363 (mp0) REVERT: P 59 LYS cc_start: 0.8119 (tppp) cc_final: 0.7850 (mttp) REVERT: P 77 ARG cc_start: 0.8278 (mtp-110) cc_final: 0.7609 (mtm180) REVERT: P 83 MET cc_start: 0.7574 (tpp) cc_final: 0.7212 (tpt) REVERT: P 90 ILE cc_start: 0.9226 (mm) cc_final: 0.9002 (mm) REVERT: P 100 LYS cc_start: 0.7877 (tttm) cc_final: 0.7562 (ttpp) REVERT: P 103 ASN cc_start: 0.8339 (m110) cc_final: 0.7278 (m110) REVERT: P 108 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7329 (mtp85) REVERT: P 127 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.7945 (mtp-110) REVERT: Q 36 ILE cc_start: 0.9458 (tt) cc_final: 0.9240 (tt) REVERT: Q 82 ARG cc_start: 0.8680 (OUTLIER) cc_final: 0.8123 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9087 (tm130) cc_final: 0.8783 (tm-30) REVERT: Q 99 GLU cc_start: 0.7844 (tm-30) cc_final: 0.7550 (tp30) REVERT: Q 100 GLN cc_start: 0.8585 (tm-30) cc_final: 0.8344 (tm-30) REVERT: Q 125 GLU cc_start: 0.8355 (tt0) cc_final: 0.8154 (mt-10) REVERT: R 7 LYS cc_start: 0.8595 (tttt) cc_final: 0.8048 (ttpp) REVERT: R 20 TYR cc_start: 0.8405 (m-80) cc_final: 0.7930 (m-80) REVERT: R 77 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7298 (tm-30) REVERT: R 78 ARG cc_start: 0.8278 (mpt-90) cc_final: 0.7703 (mmp80) REVERT: R 80 ARG cc_start: 0.7694 (tpp80) cc_final: 0.6910 (ttp-110) REVERT: R 128 ARG cc_start: 0.4605 (OUTLIER) cc_final: 0.3266 (mpt180) REVERT: S 23 ASP cc_start: 0.8517 (t0) cc_final: 0.8265 (t0) REVERT: S 27 ASN cc_start: 0.7929 (m-40) cc_final: 0.7400 (m-40) REVERT: S 74 GLN cc_start: 0.8699 (mt0) cc_final: 0.8290 (tp40) REVERT: S 98 TYR cc_start: 0.8062 (m-80) cc_final: 0.7861 (m-10) REVERT: S 110 ARG cc_start: 0.7213 (ttp-110) cc_final: 0.6274 (ttp80) REVERT: S 114 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.6843 (mp0) REVERT: S 120 ARG cc_start: 0.7636 (mmt180) cc_final: 0.7304 (tpt90) REVERT: S 136 GLN cc_start: 0.8707 (mp10) cc_final: 0.8362 (mp10) REVERT: T 4 VAL cc_start: 0.8843 (OUTLIER) cc_final: 0.8569 (t) REVERT: T 5 SER cc_start: 0.9402 (m) cc_final: 0.8725 (p) REVERT: T 8 ASP cc_start: 0.8473 (m-30) cc_final: 0.8028 (m-30) REVERT: T 126 ASP cc_start: 0.8413 (OUTLIER) cc_final: 0.8018 (m-30) REVERT: T 134 ARG cc_start: 0.8657 (mtt90) cc_final: 0.8441 (ttm110) REVERT: U 23 ARG cc_start: 0.7749 (tpp80) cc_final: 0.7385 (ttm170) REVERT: U 27 THR cc_start: 0.8520 (OUTLIER) cc_final: 0.8253 (p) REVERT: U 83 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7702 (pt0) REVERT: V 2 GLU cc_start: 0.8483 (mm-30) cc_final: 0.8110 (mm-30) REVERT: V 21 ASN cc_start: 0.8470 (t0) cc_final: 0.8080 (m110) REVERT: W 5 SER cc_start: 0.8854 (t) cc_final: 0.8584 (t) REVERT: W 28 ARG cc_start: 0.7379 (OUTLIER) cc_final: 0.6456 (ttp-170) REVERT: W 32 LYS cc_start: 0.8570 (mtmt) cc_final: 0.8308 (mtmt) REVERT: W 64 GLN cc_start: 0.8558 (mm110) cc_final: 0.8350 (mp10) REVERT: W 88 LYS cc_start: 0.8301 (mttm) cc_final: 0.8015 (mmtt) REVERT: X 69 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8526 (mmt90) REVERT: Y 43 LYS cc_start: 0.8464 (mtpt) cc_final: 0.8089 (mptt) REVERT: Y 46 GLU cc_start: 0.8288 (pt0) cc_final: 0.7971 (pt0) REVERT: Y 52 LYS cc_start: 0.8220 (ttpt) cc_final: 0.7841 (tttp) REVERT: Y 68 LYS cc_start: 0.8823 (tttt) cc_final: 0.8467 (tptm) REVERT: Y 90 ARG cc_start: 0.8837 (OUTLIER) cc_final: 0.8554 (mtt90) REVERT: Y 105 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.6016 (ttm110) REVERT: Y 111 ARG cc_start: 0.8560 (ttm110) cc_final: 0.8317 (ttp-110) REVERT: Z 44 GLN cc_start: 0.8028 (tp-100) cc_final: 0.7670 (tp40) REVERT: Z 46 LYS cc_start: 0.7670 (OUTLIER) cc_final: 0.7400 (ttmt) REVERT: Z 51 MET cc_start: 0.8423 (mmm) cc_final: 0.7984 (mmm) REVERT: Z 82 HIS cc_start: 0.8256 (t70) cc_final: 0.7998 (t70) REVERT: Z 98 GLN cc_start: 0.8719 (tp40) cc_final: 0.8314 (tm-30) REVERT: a 42 ARG cc_start: 0.8076 (ptp-110) cc_final: 0.7663 (ptm160) REVERT: a 64 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8264 (tm) REVERT: a 66 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8368 (mttm) REVERT: b 3 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8097 (tt) REVERT: b 18 LYS cc_start: 0.8724 (mtmm) cc_final: 0.8248 (mtpt) REVERT: b 31 HIS cc_start: 0.8236 (p90) cc_final: 0.7922 (p90) REVERT: b 34 ASP cc_start: 0.7724 (OUTLIER) cc_final: 0.7410 (m-30) REVERT: b 51 GLN cc_start: 0.8707 (mt0) cc_final: 0.8424 (mt0) REVERT: b 80 ARG cc_start: 0.8345 (ttm110) cc_final: 0.8078 (ttm110) REVERT: c 11 LYS cc_start: 0.8085 (ttmt) cc_final: 0.7821 (ttpt) REVERT: c 14 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.8246 (tppp) REVERT: c 18 ARG cc_start: 0.8397 (ttm170) cc_final: 0.8107 (mmm-85) REVERT: c 27 GLN cc_start: 0.8870 (tt0) cc_final: 0.8441 (tt0) REVERT: c 36 THR cc_start: 0.8737 (p) cc_final: 0.8532 (t) REVERT: d 41 GLN cc_start: 0.9106 (OUTLIER) cc_final: 0.8473 (mp10) REVERT: e 31 LYS cc_start: 0.8979 (mmtm) cc_final: 0.8351 (mptt) REVERT: e 35 TYR cc_start: 0.9128 (t80) cc_final: 0.8737 (t80) REVERT: f 81 LYS cc_start: 0.6028 (OUTLIER) cc_final: 0.4932 (mptt) REVERT: f 91 ILE cc_start: 0.6771 (OUTLIER) cc_final: 0.6457 (pp) REVERT: f 96 LYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7475 (mtmt) REVERT: f 128 ILE cc_start: 0.8133 (mt) cc_final: 0.7891 (tp) REVERT: f 136 ARG cc_start: 0.6710 (OUTLIER) cc_final: 0.5868 (pmt-80) REVERT: f 144 SER cc_start: 0.7657 (m) cc_final: 0.7111 (p) REVERT: f 146 PHE cc_start: 0.7891 (m-80) cc_final: 0.7646 (m-80) REVERT: g 54 GLN cc_start: 0.8539 (pt0) cc_final: 0.8038 (pm20) REVERT: g 63 LYS cc_start: 0.8765 (mmtt) cc_final: 0.8454 (mtpt) REVERT: g 71 ASP cc_start: 0.8209 (t70) cc_final: 0.7378 (t0) REVERT: g 119 ASN cc_start: 0.6380 (OUTLIER) cc_final: 0.6061 (p0) REVERT: g 150 ASP cc_start: 0.8053 (t70) cc_final: 0.7662 (t0) REVERT: g 179 MET cc_start: 0.8501 (mmt) cc_final: 0.8210 (mmt) REVERT: g 223 LYS cc_start: 0.8773 (tttp) cc_final: 0.8459 (tttt) REVERT: g 224 ASP cc_start: 0.8470 (m-30) cc_final: 0.8118 (m-30) REVERT: g 282 LYS cc_start: 0.9034 (mtmt) cc_final: 0.8696 (mmtt) REVERT: g 308 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8744 (tp) REVERT: g 315 ASN cc_start: 0.8829 (OUTLIER) cc_final: 0.8474 (m-40) REVERT: h 1 MET cc_start: 0.8465 (ttt) cc_final: 0.7931 (ttt) REVERT: h 16 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7902 (mmmm) REVERT: i 7 LYS cc_start: 0.7915 (mttt) cc_final: 0.7440 (mttt) REVERT: i 30 GLU cc_start: 0.8218 (pt0) cc_final: 0.7842 (pt0) REVERT: i 34 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7247 (pp20) REVERT: i 39 THR cc_start: 0.8530 (m) cc_final: 0.8249 (p) REVERT: i 40 LYS cc_start: 0.8846 (pttt) cc_final: 0.8478 (ptmm) REVERT: i 60 HIS cc_start: 0.8089 (m-70) cc_final: 0.7708 (m90) REVERT: i 97 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8296 (mm) REVERT: j 9 TYR cc_start: 0.3295 (m-80) cc_final: 0.2944 (t80) REVERT: j 11 ASN cc_start: 0.3037 (OUTLIER) cc_final: 0.2420 (m-40) REVERT: j 12 LYS cc_start: 0.4195 (mtpt) cc_final: 0.3657 (mmtt) REVERT: j 39 TYR cc_start: 0.3818 (OUTLIER) cc_final: 0.3510 (t80) REVERT: j 63 ILE cc_start: 0.5476 (OUTLIER) cc_final: 0.5185 (tp) REVERT: j 79 GLU cc_start: 0.5046 (OUTLIER) cc_final: 0.4589 (pm20) REVERT: j 84 ASP cc_start: 0.4587 (OUTLIER) cc_final: 0.4382 (m-30) REVERT: j 94 ASP cc_start: 0.3889 (t70) cc_final: 0.3650 (t0) REVERT: j 124 GLU cc_start: 0.3442 (OUTLIER) cc_final: 0.2626 (pt0) REVERT: m 24 LYS cc_start: 0.6331 (mtmt) cc_final: 0.5409 (mmtt) REVERT: m 71 LYS cc_start: 0.4201 (OUTLIER) cc_final: 0.3530 (pttt) REVERT: m 84 LYS cc_start: 0.7615 (ttpp) cc_final: 0.6264 (mmtt) REVERT: o 239 GLN cc_start: 0.1149 (OUTLIER) cc_final: 0.0867 (tm-30) REVERT: o 346 ASP cc_start: -0.0257 (OUTLIER) cc_final: -0.0770 (p0) REVERT: o 388 TYR cc_start: 0.0290 (OUTLIER) cc_final: -0.0116 (t80) REVERT: p 194 MET cc_start: 0.3864 (mmm) cc_final: 0.3261 (tpt) REVERT: p 571 MET cc_start: 0.0726 (mmm) cc_final: 0.0240 (mmm) REVERT: p 581 MET cc_start: 0.1335 (OUTLIER) cc_final: -0.0484 (mmt) REVERT: q 682 MET cc_start: -0.0022 (mtp) cc_final: -0.0483 (tpt) REVERT: q 783 GLU cc_start: -0.0167 (OUTLIER) cc_final: -0.0759 (mp0) REVERT: s 323 GLU cc_start: 0.2824 (OUTLIER) cc_final: 0.2313 (tm-30) outliers start: 429 outliers final: 273 residues processed: 1639 average time/residue: 1.0173 time to fit residues: 2796.1203 Evaluate side-chains 1691 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1338 time to evaluate : 6.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 153 SER Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 40 ARG Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 75 LYS Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 221 SER Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 32 SER Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 215 GLU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 159 ARG Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 148 THR Chi-restraints excluded: chain G residue 170 THR Chi-restraints excluded: chain G residue 180 THR Chi-restraints excluded: chain G residue 192 SER Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 161 HIS Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 48 SER Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 82 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 108 ARG Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain Q residue 132 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 104 THR Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 112 SER Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 10 SER Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 38 SER Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 87 HIS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 40 LEU Chi-restraints excluded: chain Y residue 42 GLU Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 106 GLN Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 105 THR Chi-restraints excluded: chain a residue 27 SER Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 12 VAL Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 136 ARG Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 145 LEU Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain h residue 16 LYS Chi-restraints excluded: chain i residue 34 GLU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 29 GLU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 79 GLU Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 119 PHE Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 301 THR Chi-restraints excluded: chain k residue 377 ILE Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 152 THR Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 312 THR Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 366 MET Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 391 ILE Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 200 ASP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 487 ASP Chi-restraints excluded: chain p residue 516 ILE Chi-restraints excluded: chain p residue 521 ILE Chi-restraints excluded: chain p residue 581 MET Chi-restraints excluded: chain p residue 591 ASP Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Chi-restraints excluded: chain s residue 227 THR Chi-restraints excluded: chain s residue 323 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 916 optimal weight: 50.0000 chunk 107 optimal weight: 7.9990 chunk 541 optimal weight: 9.9990 chunk 693 optimal weight: 30.0000 chunk 537 optimal weight: 3.9990 chunk 799 optimal weight: 8.9990 chunk 530 optimal weight: 0.5980 chunk 946 optimal weight: 20.0000 chunk 592 optimal weight: 1.9990 chunk 577 optimal weight: 3.9990 chunk 436 optimal weight: 7.9990 overall best weight: 3.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 87 ASN D 67 ASN G 139 ASN H 19 GLN H 74 GLN I 32 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 69 ASN O 24 ASN ** O 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 95 HIS ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN W 92 ASN X 21 ASN X 99 ASN b 5 GLN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 24 GLN g 240 ASN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 64 GLN ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.3709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 110051 Z= 0.343 Angle : 0.783 23.475 157771 Z= 0.410 Chirality : 0.042 0.364 19247 Planarity : 0.007 0.134 13123 Dihedral : 23.900 179.217 38309 Min Nonbonded Distance : 1.021 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.78 % Allowed : 7.35 % Favored : 91.86 % Rotamer: Outliers : 6.92 % Allowed : 23.19 % Favored : 69.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.01 % 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: -0.37 (0.09), residues: 7928 helix: 2.00 (0.10), residues: 2764 sheet: -0.87 (0.13), residues: 1433 loop : -1.79 (0.10), residues: 3731 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP M 91 HIS 0.011 0.001 HIS E 201 PHE 0.023 0.002 PHE K 41 TYR 0.026 0.002 TYR F 71 ARG 0.012 0.001 ARG D 116 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1842 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 472 poor density : 1370 time to evaluate : 6.702 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: A 21 ARG cc_start: 0.8172 (mtm110) cc_final: 0.7602 (mtp85) REVERT: A 33 GLN cc_start: 0.8913 (OUTLIER) cc_final: 0.8073 (mp-120) REVERT: A 71 GLU cc_start: 0.8067 (mp0) cc_final: 0.7461 (pm20) REVERT: A 83 GLN cc_start: 0.8664 (mt0) cc_final: 0.8409 (mp10) REVERT: A 125 ASP cc_start: 0.8345 (t0) cc_final: 0.8041 (t0) REVERT: A 129 ASP cc_start: 0.8316 (m-30) cc_final: 0.8059 (m-30) REVERT: A 154 GLU cc_start: 0.8597 (mp0) cc_final: 0.8244 (mp0) REVERT: B 31 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.7705 (t0) REVERT: B 72 ASP cc_start: 0.8028 (m-30) cc_final: 0.7801 (m-30) REVERT: B 104 ASP cc_start: 0.8173 (t0) cc_final: 0.7825 (t0) REVERT: B 131 ASP cc_start: 0.7128 (OUTLIER) cc_final: 0.4336 (t0) REVERT: B 132 ASP cc_start: 0.8244 (t70) cc_final: 0.7429 (m-30) REVERT: B 140 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8780 (tt) REVERT: B 152 ARG cc_start: 0.8917 (OUTLIER) cc_final: 0.8396 (mtp85) REVERT: B 173 THR cc_start: 0.9043 (OUTLIER) cc_final: 0.8829 (p) REVERT: B 198 GLU cc_start: 0.8326 (tt0) cc_final: 0.7993 (tt0) REVERT: B 202 LYS cc_start: 0.8748 (pttt) cc_final: 0.8096 (ptmt) REVERT: B 214 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8403 (tppt) REVERT: B 224 ASP cc_start: 0.5825 (OUTLIER) cc_final: 0.5562 (t70) REVERT: C 60 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8013 (mp0) REVERT: C 113 ASN cc_start: 0.8488 (t0) cc_final: 0.8162 (t0) REVERT: C 146 ARG cc_start: 0.8839 (OUTLIER) cc_final: 0.7778 (mtp180) REVERT: C 153 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7694 (mp) REVERT: C 173 ARG cc_start: 0.8967 (ttt90) cc_final: 0.8679 (ttt-90) REVERT: C 236 GLU cc_start: 0.8432 (pt0) cc_final: 0.7737 (tm-30) REVERT: D 23 GLU cc_start: 0.8177 (tp30) cc_final: 0.7600 (tp30) REVERT: D 38 GLU cc_start: 0.8491 (tp30) cc_final: 0.8282 (tp30) REVERT: D 74 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7709 (mt-10) REVERT: D 93 ASP cc_start: 0.7738 (OUTLIER) cc_final: 0.7227 (p0) REVERT: D 103 GLU cc_start: 0.8343 (OUTLIER) cc_final: 0.7701 (mt-10) REVERT: D 120 TYR cc_start: 0.8637 (OUTLIER) cc_final: 0.8373 (m-10) REVERT: D 143 ARG cc_start: 0.6948 (OUTLIER) cc_final: 0.6579 (ptt-90) REVERT: D 169 GLU cc_start: 0.8516 (tt0) cc_final: 0.8094 (mt-10) REVERT: D 223 LYS cc_start: 0.8091 (tttt) cc_final: 0.7715 (tptt) REVERT: E 127 LYS cc_start: 0.8804 (mmmm) cc_final: 0.8563 (mmtm) REVERT: E 200 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7988 (mmt-90) REVERT: E 245 LYS cc_start: 0.8685 (tttt) cc_final: 0.8369 (tptt) REVERT: E 255 ARG cc_start: 0.7397 (mtt-85) cc_final: 0.6694 (mmt90) REVERT: F 40 GLN cc_start: 0.8006 (tt0) cc_final: 0.7313 (mp-120) REVERT: F 51 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7517 (tm-30) REVERT: F 67 SER cc_start: 0.9064 (t) cc_final: 0.8692 (p) REVERT: F 100 MET cc_start: 0.9210 (ptt) cc_final: 0.8917 (ptt) REVERT: F 119 THR cc_start: 0.8849 (m) cc_final: 0.8582 (m) REVERT: F 128 ASP cc_start: 0.8357 (t0) cc_final: 0.7714 (m-30) REVERT: F 145 ARG cc_start: 0.8104 (OUTLIER) cc_final: 0.6870 (ptt90) REVERT: F 158 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7775 (ptt90) REVERT: F 213 ILE cc_start: 0.9172 (OUTLIER) cc_final: 0.8834 (tp) REVERT: F 218 GLU cc_start: 0.8416 (tt0) cc_final: 0.8156 (tt0) REVERT: G 1 MET cc_start: 0.7433 (ptt) cc_final: 0.7190 (ptp) REVERT: G 37 ASP cc_start: 0.8331 (p0) cc_final: 0.8125 (p0) REVERT: G 59 GLN cc_start: 0.8590 (mp10) cc_final: 0.8144 (mp10) REVERT: G 63 MET cc_start: 0.9141 (mtp) cc_final: 0.8546 (mtp) REVERT: G 71 THR cc_start: 0.8670 (p) cc_final: 0.8372 (t) REVERT: G 189 GLN cc_start: 0.8209 (tt0) cc_final: 0.7743 (tm-30) REVERT: G 203 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7340 (mt-10) REVERT: G 222 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.7101 (pp20) REVERT: G 223 LYS cc_start: 0.7200 (tttp) cc_final: 0.6783 (pttp) REVERT: H 41 LEU cc_start: 0.8469 (mp) cc_final: 0.8226 (tp) REVERT: H 48 GLU cc_start: 0.7088 (tm-30) cc_final: 0.6419 (tm-30) REVERT: H 79 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.8006 (tmm-80) REVERT: H 110 GLN cc_start: 0.8092 (OUTLIER) cc_final: 0.7834 (pt0) REVERT: H 125 ILE cc_start: 0.7927 (mt) cc_final: 0.7456 (mt) REVERT: I 28 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7513 (mt-10) REVERT: I 103 GLN cc_start: 0.8999 (mm-40) cc_final: 0.8784 (mm-40) REVERT: I 152 LYS cc_start: 0.8572 (ttmt) cc_final: 0.7912 (tptp) REVERT: I 165 ARG cc_start: 0.7830 (mmt90) cc_final: 0.7294 (mtm-85) REVERT: I 179 ARG cc_start: 0.8826 (OUTLIER) cc_final: 0.8388 (mmt-90) REVERT: J 16 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7990 (mptt) REVERT: J 17 ARG cc_start: 0.8561 (mtt-85) cc_final: 0.8304 (mtt-85) REVERT: J 34 TYR cc_start: 0.8877 (m-80) cc_final: 0.8643 (m-80) REVERT: J 106 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7586 (mm-30) REVERT: K 24 LYS cc_start: 0.7907 (ttmt) cc_final: 0.7356 (tttp) REVERT: K 34 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.6916 (pp20) REVERT: K 63 TYR cc_start: 0.7686 (OUTLIER) cc_final: 0.5593 (m-80) REVERT: K 78 GLU cc_start: 0.8339 (tt0) cc_final: 0.7912 (tp30) REVERT: L 11 ARG cc_start: 0.7653 (mtp85) cc_final: 0.7026 (mtm110) REVERT: L 15 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8191 (pttt) REVERT: L 20 PHE cc_start: 0.8354 (t80) cc_final: 0.7879 (t80) REVERT: L 24 LYS cc_start: 0.8931 (ttmm) cc_final: 0.8506 (mttt) REVERT: L 117 VAL cc_start: 0.8953 (OUTLIER) cc_final: 0.8684 (m) REVERT: N 88 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9200 (tp) REVERT: N 108 ASP cc_start: 0.9147 (t0) cc_final: 0.8772 (t0) REVERT: N 115 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8796 (tp) REVERT: N 116 ILE cc_start: 0.8974 (OUTLIER) cc_final: 0.8735 (mp) REVERT: O 49 LYS cc_start: 0.8550 (mmtt) cc_final: 0.8178 (mmtm) REVERT: O 62 LEU cc_start: 0.8978 (mt) cc_final: 0.8739 (mt) REVERT: O 70 LYS cc_start: 0.8366 (tttm) cc_final: 0.8128 (tptm) REVERT: O 71 CYS cc_start: 0.8681 (m) cc_final: 0.8206 (m) REVERT: O 72 LYS cc_start: 0.8752 (OUTLIER) cc_final: 0.8233 (mmtm) REVERT: O 82 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8402 (mmmm) REVERT: O 116 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: P 59 LYS cc_start: 0.8105 (tppp) cc_final: 0.7813 (mttp) REVERT: P 77 ARG cc_start: 0.8357 (mtp-110) cc_final: 0.7592 (mtm180) REVERT: P 83 MET cc_start: 0.7723 (tpp) cc_final: 0.7157 (ttm) REVERT: P 88 GLU cc_start: 0.8314 (tt0) cc_final: 0.7744 (tm-30) REVERT: P 90 ILE cc_start: 0.9326 (mm) cc_final: 0.9104 (mm) REVERT: P 100 LYS cc_start: 0.7973 (tttm) cc_final: 0.7638 (ttpp) REVERT: P 103 ASN cc_start: 0.8221 (m110) cc_final: 0.7117 (m110) REVERT: P 108 ARG cc_start: 0.8012 (OUTLIER) cc_final: 0.7351 (mtp85) REVERT: P 127 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.7752 (mtp-110) REVERT: Q 8 GLN cc_start: 0.8103 (OUTLIER) cc_final: 0.7829 (mt0) REVERT: Q 36 ILE cc_start: 0.9476 (tt) cc_final: 0.9268 (tt) REVERT: Q 82 ARG cc_start: 0.8717 (OUTLIER) cc_final: 0.8172 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9130 (tm130) cc_final: 0.8841 (tm-30) REVERT: Q 99 GLU cc_start: 0.7885 (tm-30) cc_final: 0.7580 (tp30) REVERT: Q 100 GLN cc_start: 0.8647 (tm-30) cc_final: 0.8381 (tm-30) REVERT: Q 125 GLU cc_start: 0.8529 (tt0) cc_final: 0.8275 (mt-10) REVERT: R 3 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.7564 (mmm-85) REVERT: R 7 LYS cc_start: 0.8612 (tttt) cc_final: 0.8015 (ttpp) REVERT: R 20 TYR cc_start: 0.8463 (m-80) cc_final: 0.7954 (m-80) REVERT: R 77 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7266 (tm-30) REVERT: R 78 ARG cc_start: 0.8297 (mpt-90) cc_final: 0.7684 (mmp80) REVERT: R 80 ARG cc_start: 0.7718 (tpp80) cc_final: 0.6939 (ttp-110) REVERT: R 105 GLN cc_start: 0.8494 (mp10) cc_final: 0.8180 (mp10) REVERT: R 120 SER cc_start: 0.7274 (t) cc_final: 0.6898 (t) REVERT: R 128 ARG cc_start: 0.4771 (OUTLIER) cc_final: 0.3528 (mpt180) REVERT: S 23 ASP cc_start: 0.8633 (t0) cc_final: 0.8420 (t0) REVERT: S 27 ASN cc_start: 0.7922 (m-40) cc_final: 0.7391 (m-40) REVERT: S 74 GLN cc_start: 0.8719 (mt0) cc_final: 0.8230 (tp40) REVERT: S 80 LYS cc_start: 0.8718 (mttm) cc_final: 0.8455 (ttmt) REVERT: S 110 ARG cc_start: 0.7108 (ttp-110) cc_final: 0.6266 (ttm110) REVERT: S 114 GLU cc_start: 0.7423 (OUTLIER) cc_final: 0.6828 (mp0) REVERT: S 120 ARG cc_start: 0.7670 (mmt180) cc_final: 0.7327 (tpt90) REVERT: T 4 VAL cc_start: 0.8869 (OUTLIER) cc_final: 0.8631 (t) REVERT: T 5 SER cc_start: 0.9385 (m) cc_final: 0.8747 (p) REVERT: T 8 ASP cc_start: 0.8493 (m-30) cc_final: 0.8098 (m-30) REVERT: U 23 ARG cc_start: 0.7932 (tpp80) cc_final: 0.7602 (ttm170) REVERT: U 27 THR cc_start: 0.8572 (OUTLIER) cc_final: 0.8290 (p) REVERT: U 83 GLU cc_start: 0.8503 (OUTLIER) cc_final: 0.7818 (pt0) REVERT: U 89 ARG cc_start: 0.8446 (mtt90) cc_final: 0.8162 (mmt90) REVERT: V 21 ASN cc_start: 0.8568 (t0) cc_final: 0.8176 (m-40) REVERT: V 38 GLN cc_start: 0.8828 (mm-40) cc_final: 0.7893 (mp10) REVERT: W 5 SER cc_start: 0.8918 (t) cc_final: 0.8624 (t) REVERT: W 28 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.6497 (ttp-170) REVERT: W 32 LYS cc_start: 0.8725 (mtmt) cc_final: 0.8433 (mtmt) REVERT: W 88 LYS cc_start: 0.8346 (mttm) cc_final: 0.8062 (mmtt) REVERT: W 118 ARG cc_start: 0.8869 (mtm-85) cc_final: 0.8657 (mtm-85) REVERT: W 119 LYS cc_start: 0.9249 (mttp) cc_final: 0.8807 (mttp) REVERT: X 130 VAL cc_start: 0.9466 (p) cc_final: 0.9247 (m) REVERT: Y 8 ARG cc_start: 0.7701 (mmt-90) cc_final: 0.7217 (mmt90) REVERT: Y 43 LYS cc_start: 0.8503 (mtpt) cc_final: 0.8117 (mptt) REVERT: Y 46 GLU cc_start: 0.8319 (pt0) cc_final: 0.8028 (pt0) REVERT: Y 52 LYS cc_start: 0.8219 (ttpt) cc_final: 0.7869 (tttt) REVERT: Y 68 LYS cc_start: 0.8870 (tttt) cc_final: 0.8505 (tptm) REVERT: Y 90 ARG cc_start: 0.8833 (OUTLIER) cc_final: 0.7352 (mtp180) REVERT: Y 111 ARG cc_start: 0.8626 (ttm110) cc_final: 0.8373 (ttp-110) REVERT: Z 44 GLN cc_start: 0.7998 (tp-100) cc_final: 0.7528 (tp40) REVERT: Z 46 LYS cc_start: 0.7780 (OUTLIER) cc_final: 0.7383 (ttmt) REVERT: Z 49 ARG cc_start: 0.8717 (mtp85) cc_final: 0.8485 (mtp-110) REVERT: a 42 ARG cc_start: 0.8064 (ptp-110) cc_final: 0.7618 (ptm160) REVERT: a 64 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8345 (tm) REVERT: b 3 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8119 (tt) REVERT: b 15 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8328 (mm-30) REVERT: b 18 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8142 (mtpt) REVERT: b 31 HIS cc_start: 0.8239 (p90) cc_final: 0.7950 (p90) REVERT: b 33 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8330 (mt) REVERT: b 34 ASP cc_start: 0.7742 (OUTLIER) cc_final: 0.7443 (m-30) REVERT: b 51 GLN cc_start: 0.8767 (mt0) cc_final: 0.8463 (mt0) REVERT: b 80 ARG cc_start: 0.8286 (ttm110) cc_final: 0.8040 (ttm110) REVERT: c 11 LYS cc_start: 0.8077 (ttmt) cc_final: 0.7832 (ttpt) REVERT: c 14 LYS cc_start: 0.8457 (OUTLIER) cc_final: 0.8253 (tppp) REVERT: c 27 GLN cc_start: 0.8909 (tt0) cc_final: 0.8477 (tt0) REVERT: c 64 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7321 (ptp-110) REVERT: d 41 GLN cc_start: 0.9191 (OUTLIER) cc_final: 0.8558 (mp10) REVERT: e 16 SER cc_start: 0.9120 (m) cc_final: 0.8698 (p) REVERT: e 35 TYR cc_start: 0.9244 (t80) cc_final: 0.8840 (t80) REVERT: f 81 LYS cc_start: 0.6258 (OUTLIER) cc_final: 0.5140 (mptt) REVERT: f 91 ILE cc_start: 0.6892 (OUTLIER) cc_final: 0.6590 (pp) REVERT: f 96 LYS cc_start: 0.7915 (OUTLIER) cc_final: 0.7428 (ptmt) REVERT: f 128 ILE cc_start: 0.8239 (mt) cc_final: 0.7892 (tp) REVERT: f 136 ARG cc_start: 0.6931 (OUTLIER) cc_final: 0.5897 (pmt-80) REVERT: f 144 SER cc_start: 0.7791 (m) cc_final: 0.7094 (p) REVERT: f 146 PHE cc_start: 0.8023 (m-80) cc_final: 0.7586 (m-80) REVERT: g 40 ASP cc_start: 0.8172 (t70) cc_final: 0.7882 (t0) REVERT: g 54 GLN cc_start: 0.8542 (pt0) cc_final: 0.8016 (pm20) REVERT: g 63 LYS cc_start: 0.8987 (mmtt) cc_final: 0.8603 (mtpt) REVERT: g 71 ASP cc_start: 0.8339 (t70) cc_final: 0.7473 (t0) REVERT: g 101 GLU cc_start: 0.7965 (mp0) cc_final: 0.7157 (mp0) REVERT: g 119 ASN cc_start: 0.6479 (OUTLIER) cc_final: 0.6130 (p0) REVERT: g 135 TRP cc_start: 0.9164 (OUTLIER) cc_final: 0.8578 (m100) REVERT: g 150 ASP cc_start: 0.8027 (t70) cc_final: 0.7526 (t0) REVERT: g 196 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7068 (tm-30) REVERT: g 224 ASP cc_start: 0.8401 (m-30) cc_final: 0.8099 (m-30) REVERT: g 280 GLU cc_start: 0.8402 (tp30) cc_final: 0.8172 (tp30) REVERT: g 282 LYS cc_start: 0.9079 (mtmt) cc_final: 0.8683 (mmmt) REVERT: g 308 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8777 (tp) REVERT: g 319 VAL cc_start: 0.8796 (t) cc_final: 0.8558 (p) REVERT: g 320 TRP cc_start: 0.8340 (m100) cc_final: 0.8041 (m100) REVERT: h 1 MET cc_start: 0.8660 (ttt) cc_final: 0.8221 (ttt) REVERT: i 7 LYS cc_start: 0.7881 (mttt) cc_final: 0.7413 (mttt) REVERT: i 30 GLU cc_start: 0.8265 (pt0) cc_final: 0.7881 (pt0) REVERT: i 34 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7388 (pp20) REVERT: i 39 THR cc_start: 0.8545 (m) cc_final: 0.8230 (p) REVERT: i 40 LYS cc_start: 0.8937 (pttt) cc_final: 0.8559 (ptmm) REVERT: i 60 HIS cc_start: 0.8176 (m-70) cc_final: 0.7866 (m90) REVERT: i 62 ARG cc_start: 0.8084 (ptm-80) cc_final: 0.7818 (ptm-80) REVERT: i 97 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8348 (mm) REVERT: i 117 GLU cc_start: 0.4470 (OUTLIER) cc_final: 0.3109 (pp20) REVERT: j 9 TYR cc_start: 0.3401 (m-80) cc_final: 0.2847 (t80) REVERT: j 11 ASN cc_start: 0.3392 (OUTLIER) cc_final: 0.2446 (m-40) REVERT: j 12 LYS cc_start: 0.4026 (mtpt) cc_final: 0.3542 (mmtt) REVERT: j 39 TYR cc_start: 0.3830 (OUTLIER) cc_final: 0.3517 (t80) REVERT: j 84 ASP cc_start: 0.4598 (OUTLIER) cc_final: 0.4022 (m-30) REVERT: j 94 ASP cc_start: 0.3988 (OUTLIER) cc_final: 0.3729 (t0) REVERT: j 124 GLU cc_start: 0.3338 (OUTLIER) cc_final: 0.2548 (pt0) REVERT: l 257 MET cc_start: 0.0748 (ptm) cc_final: 0.0110 (mtp) REVERT: m 10 HIS cc_start: 0.5369 (OUTLIER) cc_final: 0.4705 (t-170) REVERT: m 24 LYS cc_start: 0.6464 (mtmt) cc_final: 0.5566 (mmtt) REVERT: m 71 LYS cc_start: 0.4013 (OUTLIER) cc_final: 0.3328 (pttt) REVERT: m 84 LYS cc_start: 0.7567 (ttpp) cc_final: 0.6186 (mmtt) REVERT: o 206 LEU cc_start: 0.0068 (OUTLIER) cc_final: -0.0389 (mt) REVERT: o 239 GLN cc_start: 0.1195 (OUTLIER) cc_final: 0.0957 (tm-30) REVERT: o 346 ASP cc_start: -0.0298 (OUTLIER) cc_final: -0.0936 (p0) REVERT: o 352 TYR cc_start: 0.1762 (OUTLIER) cc_final: 0.1274 (t80) REVERT: o 388 TYR cc_start: 0.0354 (OUTLIER) cc_final: -0.0055 (t80) REVERT: p 194 MET cc_start: 0.3885 (mmm) cc_final: 0.3270 (tpt) REVERT: p 581 MET cc_start: 0.1367 (OUTLIER) cc_final: -0.0604 (mmt) REVERT: q 677 PHE cc_start: -0.0553 (OUTLIER) cc_final: -0.1180 (t80) REVERT: q 682 MET cc_start: 0.0017 (mtp) cc_final: -0.0501 (tpt) REVERT: q 783 GLU cc_start: -0.0682 (OUTLIER) cc_final: -0.1263 (mp0) REVERT: s 323 GLU cc_start: 0.3133 (OUTLIER) cc_final: 0.2615 (tm-30) outliers start: 472 outliers final: 322 residues processed: 1649 average time/residue: 0.9905 time to fit residues: 2761.9880 Evaluate side-chains 1724 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 1322 time to evaluate : 6.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 137 SER Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 153 SER Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 172 LEU Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 104 SER Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain E residue 9 LEU Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 108 ARG Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 246 LEU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 110 LEU Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 159 ARG Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain F residue 213 ILE Chi-restraints excluded: chain G residue 6 SER Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 148 THR Chi-restraints excluded: chain G residue 180 THR Chi-restraints excluded: chain G residue 192 SER Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 23 LYS Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 66 ASP Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 29 GLN Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 48 SER Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 73 VAL Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 99 ARG Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 21 LEU Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 84 ASP Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 38 THR Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 73 GLU Chi-restraints excluded: chain O residue 82 LYS Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 110 LEU Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 108 ARG Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 8 GLN Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 PHE Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain R residue 3 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 6 THR Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 27 ASP Chi-restraints excluded: chain R residue 30 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 104 THR Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 112 SER Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 10 SER Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 105 LEU Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 20 SER Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 38 SER Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain W residue 126 LEU Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 61 SER Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 34 ASN Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 42 GLU Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 106 GLN Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 58 ARG Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 105 THR Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 55 THR Chi-restraints excluded: chain c residue 12 VAL Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 19 THR Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 87 THR Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 136 ARG Chi-restraints excluded: chain f residue 145 THR Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain g residue 82 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 135 TRP Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 172 ILE Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain i residue 34 GLU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 87 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain i residue 117 GLU Chi-restraints excluded: chain j residue 3 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 29 GLU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 91 SER Chi-restraints excluded: chain j residue 94 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 254 VAL Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 274 ILE Chi-restraints excluded: chain k residue 301 THR Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 10 HIS Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 111 ILE Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 312 THR Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 352 TYR Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 391 ILE Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 200 ASP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 516 ILE Chi-restraints excluded: chain p residue 521 ILE Chi-restraints excluded: chain p residue 581 MET Chi-restraints excluded: chain q residue 550 LEU Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 633 MET Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 677 PHE Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Chi-restraints excluded: chain s residue 212 ILE Chi-restraints excluded: chain s residue 227 THR Chi-restraints excluded: chain s residue 323 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 585 optimal weight: 5.9990 chunk 377 optimal weight: 0.7980 chunk 565 optimal weight: 5.9990 chunk 285 optimal weight: 0.4980 chunk 185 optimal weight: 50.0000 chunk 183 optimal weight: 5.9990 chunk 601 optimal weight: 0.9980 chunk 644 optimal weight: 10.0000 chunk 467 optimal weight: 0.0980 chunk 88 optimal weight: 40.0000 chunk 743 optimal weight: 0.0170 overall best weight: 0.4818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 15 GLN D 67 ASN ** E 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 42 GLN I 32 GLN N 69 ASN O 24 ASN ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN W 92 ASN X 21 ASN X 99 ASN Y 31 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.3979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.100 110051 Z= 0.158 Angle : 0.722 23.538 157771 Z= 0.381 Chirality : 0.038 0.269 19247 Planarity : 0.006 0.123 13123 Dihedral : 23.853 179.884 38296 Min Nonbonded Distance : 1.209 Molprobity Statistics. All-atom Clashscore : 14.80 Ramachandran Plot: Outliers : 0.74 % Allowed : 6.45 % Favored : 92.81 % Rotamer: Outliers : 5.07 % Allowed : 25.20 % Favored : 69.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.01 % 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: -0.15 (0.10), residues: 7928 helix: 2.20 (0.10), residues: 2757 sheet: -0.72 (0.13), residues: 1438 loop : -1.69 (0.10), residues: 3733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP S 129 HIS 0.008 0.001 HIS E 201 PHE 0.021 0.001 PHE K 41 TYR 0.024 0.001 TYR C 248 ARG 0.014 0.000 ARG D 116 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1771 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1425 time to evaluate : 6.605 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: A 17 LEU cc_start: 0.8788 (mt) cc_final: 0.8556 (mt) REVERT: A 21 ARG cc_start: 0.8170 (mtm110) cc_final: 0.7500 (mtp85) REVERT: A 33 GLN cc_start: 0.8882 (OUTLIER) cc_final: 0.8072 (mp-120) REVERT: A 71 GLU cc_start: 0.8113 (mp0) cc_final: 0.7685 (pm20) REVERT: A 83 GLN cc_start: 0.8659 (mt0) cc_final: 0.8450 (mp10) REVERT: A 165 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.7979 (mtt90) REVERT: B 31 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.7588 (t0) REVERT: B 59 ASP cc_start: 0.8668 (m-30) cc_final: 0.8375 (m-30) REVERT: B 72 ASP cc_start: 0.7956 (m-30) cc_final: 0.7734 (m-30) REVERT: B 83 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8372 (mtpm) REVERT: B 104 ASP cc_start: 0.8198 (t0) cc_final: 0.7787 (t0) REVERT: B 131 ASP cc_start: 0.6640 (OUTLIER) cc_final: 0.4121 (t0) REVERT: B 132 ASP cc_start: 0.8056 (t70) cc_final: 0.7012 (m-30) REVERT: B 140 ILE cc_start: 0.8979 (OUTLIER) cc_final: 0.8759 (tt) REVERT: B 152 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8283 (mtp85) REVERT: B 173 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8782 (p) REVERT: B 198 GLU cc_start: 0.8234 (tt0) cc_final: 0.7954 (mt-10) REVERT: B 202 LYS cc_start: 0.8774 (pttt) cc_final: 0.8142 (ptmt) REVERT: B 214 LYS cc_start: 0.8437 (mmtt) cc_final: 0.7981 (tppp) REVERT: B 224 ASP cc_start: 0.6363 (OUTLIER) cc_final: 0.6045 (t70) REVERT: C 60 GLU cc_start: 0.8293 (mt-10) cc_final: 0.7935 (mp0) REVERT: C 113 ASN cc_start: 0.8395 (t0) cc_final: 0.8175 (t0) REVERT: C 140 SER cc_start: 0.9145 (p) cc_final: 0.8685 (m) REVERT: C 146 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7473 (mtp-110) REVERT: C 173 ARG cc_start: 0.8794 (ttt90) cc_final: 0.8517 (ttt-90) REVERT: C 198 VAL cc_start: 0.9076 (t) cc_final: 0.8854 (p) REVERT: C 210 ARG cc_start: 0.8640 (mmm-85) cc_final: 0.8414 (mtm-85) REVERT: C 236 GLU cc_start: 0.8444 (pt0) cc_final: 0.8027 (tm-30) REVERT: D 23 GLU cc_start: 0.7951 (tp30) cc_final: 0.7444 (tp30) REVERT: D 93 ASP cc_start: 0.7581 (OUTLIER) cc_final: 0.7043 (p0) REVERT: D 101 GLN cc_start: 0.8652 (mm-40) cc_final: 0.8345 (mm110) REVERT: D 103 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.7617 (mt-10) REVERT: D 120 TYR cc_start: 0.8589 (OUTLIER) cc_final: 0.8247 (m-10) REVERT: D 143 ARG cc_start: 0.6875 (OUTLIER) cc_final: 0.5780 (tpt170) REVERT: D 223 LYS cc_start: 0.7939 (tttt) cc_final: 0.7495 (tptt) REVERT: E 11 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8753 (ttm170) REVERT: E 19 MET cc_start: 0.8347 (OUTLIER) cc_final: 0.7895 (mmp) REVERT: E 127 LYS cc_start: 0.8611 (mmmm) cc_final: 0.8398 (mmtm) REVERT: E 155 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8268 (mptt) REVERT: E 200 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.8041 (mmt-90) REVERT: E 245 LYS cc_start: 0.8477 (tttt) cc_final: 0.8264 (tptt) REVERT: E 255 ARG cc_start: 0.7369 (mtt-85) cc_final: 0.6640 (mmt90) REVERT: F 40 GLN cc_start: 0.7941 (tt0) cc_final: 0.7068 (mp-120) REVERT: F 67 SER cc_start: 0.8967 (t) cc_final: 0.8576 (p) REVERT: F 100 MET cc_start: 0.9035 (ptt) cc_final: 0.8680 (ptt) REVERT: F 119 THR cc_start: 0.8788 (m) cc_final: 0.8571 (m) REVERT: F 128 ASP cc_start: 0.8123 (t0) cc_final: 0.7511 (m-30) REVERT: F 129 GLN cc_start: 0.8984 (mt0) cc_final: 0.8673 (tt0) REVERT: F 145 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.6834 (ptt90) REVERT: F 158 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.7853 (ptt90) REVERT: F 218 GLU cc_start: 0.8327 (tt0) cc_final: 0.8091 (tt0) REVERT: G 1 MET cc_start: 0.7453 (ptt) cc_final: 0.7174 (ptp) REVERT: G 34 GLN cc_start: 0.6655 (mt0) cc_final: 0.6317 (mt0) REVERT: G 59 GLN cc_start: 0.8352 (mp10) cc_final: 0.8099 (mp10) REVERT: G 63 MET cc_start: 0.9050 (mtp) cc_final: 0.8529 (mtp) REVERT: G 71 THR cc_start: 0.8590 (p) cc_final: 0.8308 (t) REVERT: G 151 ASP cc_start: 0.8412 (m-30) cc_final: 0.7908 (p0) REVERT: G 182 GLN cc_start: 0.9189 (tp-100) cc_final: 0.8840 (tp40) REVERT: G 189 GLN cc_start: 0.8133 (tt0) cc_final: 0.7757 (tm-30) REVERT: G 203 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7309 (mt-10) REVERT: G 222 GLU cc_start: 0.7303 (pp20) cc_final: 0.6697 (mm-30) REVERT: G 223 LYS cc_start: 0.7290 (tttp) cc_final: 0.6973 (pttp) REVERT: H 19 GLN cc_start: 0.8665 (tt0) cc_final: 0.8032 (tp40) REVERT: H 48 GLU cc_start: 0.7071 (tm-30) cc_final: 0.6442 (tm-30) REVERT: H 110 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7271 (pt0) REVERT: H 125 ILE cc_start: 0.7799 (mt) cc_final: 0.7313 (mt) REVERT: I 28 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7299 (mt-10) REVERT: I 89 GLU cc_start: 0.8274 (mm-30) cc_final: 0.7760 (mm-30) REVERT: I 103 GLN cc_start: 0.8950 (mm-40) cc_final: 0.8728 (mm-40) REVERT: I 152 LYS cc_start: 0.8554 (ttmt) cc_final: 0.7891 (tptp) REVERT: I 165 ARG cc_start: 0.7707 (mmt90) cc_final: 0.7169 (mtm-85) REVERT: I 179 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.8200 (mmt-90) REVERT: J 16 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7881 (mptt) REVERT: J 134 ILE cc_start: 0.8853 (mt) cc_final: 0.8645 (mt) REVERT: J 153 GLU cc_start: 0.8315 (tt0) cc_final: 0.7903 (tt0) REVERT: K 33 GLU cc_start: 0.8229 (mp0) cc_final: 0.7676 (mp0) REVERT: K 34 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.6300 (mm-30) REVERT: K 63 TYR cc_start: 0.7318 (OUTLIER) cc_final: 0.5218 (m-80) REVERT: K 78 GLU cc_start: 0.8336 (tt0) cc_final: 0.7883 (tp30) REVERT: L 11 ARG cc_start: 0.7601 (mtp85) cc_final: 0.7074 (mtm110) REVERT: L 15 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8046 (pttt) REVERT: L 20 PHE cc_start: 0.8158 (t80) cc_final: 0.7682 (t80) REVERT: L 24 LYS cc_start: 0.8924 (ttmm) cc_final: 0.8490 (mttt) REVERT: L 36 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.7729 (pmtt) REVERT: L 46 LYS cc_start: 0.8464 (mttt) cc_final: 0.7912 (mtpp) REVERT: L 55 ASP cc_start: 0.7821 (t0) cc_final: 0.7469 (t70) REVERT: L 117 VAL cc_start: 0.8804 (OUTLIER) cc_final: 0.8472 (m) REVERT: N 88 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9176 (tp) REVERT: N 115 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8867 (tp) REVERT: N 128 TYR cc_start: 0.8853 (t80) cc_final: 0.8636 (t80) REVERT: O 49 LYS cc_start: 0.8260 (mmtt) cc_final: 0.7948 (mmtm) REVERT: O 62 LEU cc_start: 0.8978 (mt) cc_final: 0.8761 (mt) REVERT: O 71 CYS cc_start: 0.8632 (m) cc_final: 0.8172 (m) REVERT: O 72 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8205 (mmtp) REVERT: O 82 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8110 (mmmm) REVERT: O 114 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.8138 (mmt180) REVERT: O 116 GLU cc_start: 0.7622 (OUTLIER) cc_final: 0.7212 (mp0) REVERT: O 135 ARG cc_start: 0.7436 (mtp180) cc_final: 0.6950 (mtp180) REVERT: P 59 LYS cc_start: 0.8049 (tppp) cc_final: 0.7830 (mttp) REVERT: P 77 ARG cc_start: 0.8237 (mtp-110) cc_final: 0.7523 (mtm180) REVERT: P 88 GLU cc_start: 0.8177 (tt0) cc_final: 0.7741 (tm-30) REVERT: P 90 ILE cc_start: 0.9189 (mm) cc_final: 0.8950 (mm) REVERT: P 100 LYS cc_start: 0.7676 (tttm) cc_final: 0.7385 (ttpp) REVERT: P 103 ASN cc_start: 0.8241 (m110) cc_final: 0.7221 (m110) REVERT: P 108 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.7274 (mtp85) REVERT: P 127 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7824 (mtp-110) REVERT: Q 8 GLN cc_start: 0.7981 (OUTLIER) cc_final: 0.7544 (mt0) REVERT: Q 36 ILE cc_start: 0.9453 (tt) cc_final: 0.9237 (tt) REVERT: Q 82 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.8218 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9048 (tm130) cc_final: 0.8696 (tm-30) REVERT: Q 99 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7552 (tp30) REVERT: Q 100 GLN cc_start: 0.8532 (tm-30) cc_final: 0.8276 (tm-30) REVERT: Q 125 GLU cc_start: 0.8359 (tt0) cc_final: 0.8134 (mt-10) REVERT: R 3 ARG cc_start: 0.8265 (OUTLIER) cc_final: 0.7986 (mmt90) REVERT: R 7 LYS cc_start: 0.8552 (tttt) cc_final: 0.8032 (ttpp) REVERT: R 20 TYR cc_start: 0.8292 (m-80) cc_final: 0.7831 (m-80) REVERT: R 24 LEU cc_start: 0.8626 (mt) cc_final: 0.8242 (mt) REVERT: R 77 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7288 (tm-30) REVERT: R 78 ARG cc_start: 0.8191 (mpt-90) cc_final: 0.7581 (mmp80) REVERT: R 80 ARG cc_start: 0.7706 (tpp80) cc_final: 0.6953 (ttp-110) REVERT: S 27 ASN cc_start: 0.8011 (m-40) cc_final: 0.7542 (m-40) REVERT: S 74 GLN cc_start: 0.8692 (mt0) cc_final: 0.8241 (tp40) REVERT: S 103 ASN cc_start: 0.8416 (p0) cc_final: 0.7797 (m110) REVERT: S 110 ARG cc_start: 0.7201 (ttp-110) cc_final: 0.6262 (ttp80) REVERT: S 114 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6763 (mp0) REVERT: S 120 ARG cc_start: 0.7708 (mmt180) cc_final: 0.7294 (tpt90) REVERT: S 136 GLN cc_start: 0.8705 (mp10) cc_final: 0.7942 (mp10) REVERT: T 4 VAL cc_start: 0.9021 (OUTLIER) cc_final: 0.8699 (t) REVERT: T 5 SER cc_start: 0.9381 (m) cc_final: 0.8636 (p) REVERT: T 8 ASP cc_start: 0.8408 (m-30) cc_final: 0.7904 (m-30) REVERT: T 100 ILE cc_start: 0.9155 (mt) cc_final: 0.8842 (mp) REVERT: T 126 ASP cc_start: 0.8289 (OUTLIER) cc_final: 0.7961 (m-30) REVERT: T 134 ARG cc_start: 0.8732 (mtt90) cc_final: 0.8341 (mtm110) REVERT: U 23 ARG cc_start: 0.7715 (tpp80) cc_final: 0.7288 (ttm170) REVERT: U 27 THR cc_start: 0.8460 (OUTLIER) cc_final: 0.8215 (p) REVERT: U 83 GLU cc_start: 0.8345 (OUTLIER) cc_final: 0.7715 (pt0) REVERT: V 2 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8184 (mm-30) REVERT: V 7 GLN cc_start: 0.8110 (pt0) cc_final: 0.7822 (pm20) REVERT: V 21 ASN cc_start: 0.8520 (t0) cc_final: 0.7706 (t0) REVERT: V 38 GLN cc_start: 0.8486 (mm-40) cc_final: 0.7875 (mp10) REVERT: W 5 SER cc_start: 0.8784 (t) cc_final: 0.8552 (t) REVERT: Y 8 ARG cc_start: 0.7676 (mmt-90) cc_final: 0.7201 (mmt90) REVERT: Y 43 LYS cc_start: 0.8462 (mtpt) cc_final: 0.8104 (mptt) REVERT: Y 46 GLU cc_start: 0.8260 (pt0) cc_final: 0.8018 (pt0) REVERT: Y 52 LYS cc_start: 0.8117 (ttpt) cc_final: 0.7765 (tttt) REVERT: Y 68 LYS cc_start: 0.8629 (tttt) cc_final: 0.8281 (tptm) REVERT: Y 90 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.8547 (mtt90) REVERT: Y 105 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.8448 (ptm160) REVERT: Y 117 LYS cc_start: 0.8983 (OUTLIER) cc_final: 0.8513 (mtpt) REVERT: Z 44 GLN cc_start: 0.8007 (tp-100) cc_final: 0.7446 (tp40) REVERT: Z 46 LYS cc_start: 0.7713 (OUTLIER) cc_final: 0.7403 (ttmt) REVERT: Z 98 GLN cc_start: 0.8738 (tp40) cc_final: 0.8333 (tm-30) REVERT: a 27 SER cc_start: 0.9089 (m) cc_final: 0.8238 (t) REVERT: a 42 ARG cc_start: 0.8063 (ptp-110) cc_final: 0.7592 (ptm160) REVERT: a 64 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8121 (tm) REVERT: a 66 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8260 (mttm) REVERT: a 69 ASN cc_start: 0.8054 (p0) cc_final: 0.7701 (p0) REVERT: b 3 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.8122 (tt) REVERT: b 31 HIS cc_start: 0.8206 (p90) cc_final: 0.7944 (p90) REVERT: b 34 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7186 (m-30) REVERT: b 80 ARG cc_start: 0.8285 (ttm110) cc_final: 0.7775 (ttm110) REVERT: c 11 LYS cc_start: 0.7927 (ttmt) cc_final: 0.7648 (ttpt) REVERT: c 14 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8212 (tppp) REVERT: c 27 GLN cc_start: 0.8871 (tt0) cc_final: 0.8553 (tt0) REVERT: c 64 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.7259 (ptp-110) REVERT: c 65 ARG cc_start: 0.6882 (OUTLIER) cc_final: 0.6536 (ptt90) REVERT: d 41 GLN cc_start: 0.9025 (OUTLIER) cc_final: 0.8392 (mp10) REVERT: e 16 SER cc_start: 0.9087 (m) cc_final: 0.8677 (p) REVERT: e 31 LYS cc_start: 0.9004 (mptt) cc_final: 0.8468 (mttt) REVERT: e 35 TYR cc_start: 0.9057 (t80) cc_final: 0.8653 (t80) REVERT: f 81 LYS cc_start: 0.6181 (OUTLIER) cc_final: 0.4978 (mptt) REVERT: f 91 ILE cc_start: 0.6708 (OUTLIER) cc_final: 0.6448 (pp) REVERT: f 96 LYS cc_start: 0.7884 (OUTLIER) cc_final: 0.7419 (ptmt) REVERT: f 128 ILE cc_start: 0.8213 (mt) cc_final: 0.7966 (tp) REVERT: f 136 ARG cc_start: 0.6685 (OUTLIER) cc_final: 0.6208 (ptt90) REVERT: f 144 SER cc_start: 0.7741 (m) cc_final: 0.7150 (p) REVERT: f 146 PHE cc_start: 0.7966 (m-80) cc_final: 0.7559 (m-80) REVERT: g 54 GLN cc_start: 0.8488 (pt0) cc_final: 0.7923 (pm20) REVERT: g 63 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8337 (mtpt) REVERT: g 71 ASP cc_start: 0.8254 (t70) cc_final: 0.7420 (t70) REVERT: g 119 ASN cc_start: 0.6420 (OUTLIER) cc_final: 0.6167 (p0) REVERT: g 135 TRP cc_start: 0.9020 (OUTLIER) cc_final: 0.8635 (m100) REVERT: g 150 ASP cc_start: 0.8088 (t70) cc_final: 0.7662 (t0) REVERT: g 179 MET cc_start: 0.8697 (mmt) cc_final: 0.8048 (mmt) REVERT: g 223 LYS cc_start: 0.8781 (tttp) cc_final: 0.8251 (tttt) REVERT: g 224 ASP cc_start: 0.8413 (m-30) cc_final: 0.8033 (m-30) REVERT: g 282 LYS cc_start: 0.9075 (mtmt) cc_final: 0.8755 (mmtt) REVERT: g 308 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8763 (tp) REVERT: h 1 MET cc_start: 0.8221 (ttt) cc_final: 0.7643 (ttt) REVERT: i 39 THR cc_start: 0.8521 (m) cc_final: 0.8279 (p) REVERT: i 40 LYS cc_start: 0.8853 (pttt) cc_final: 0.8480 (ptmm) REVERT: i 58 MET cc_start: 0.7589 (ttt) cc_final: 0.7075 (ttt) REVERT: i 60 HIS cc_start: 0.7821 (m-70) cc_final: 0.7483 (m90) REVERT: i 97 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8307 (mm) REVERT: j 9 TYR cc_start: 0.3038 (m-80) cc_final: 0.2489 (t80) REVERT: j 12 LYS cc_start: 0.4026 (mtpt) cc_final: 0.3469 (mmtt) REVERT: j 39 TYR cc_start: 0.3744 (OUTLIER) cc_final: 0.3153 (t80) REVERT: j 84 ASP cc_start: 0.4793 (OUTLIER) cc_final: 0.4343 (m-30) REVERT: k 463 MET cc_start: 0.2198 (ppp) cc_final: 0.1867 (tmm) REVERT: k 482 MET cc_start: 0.3488 (tmm) cc_final: 0.1307 (mtp) REVERT: m 24 LYS cc_start: 0.6325 (mtmt) cc_final: 0.5394 (mmtt) REVERT: m 71 LYS cc_start: 0.4124 (OUTLIER) cc_final: 0.3457 (pttt) REVERT: m 84 LYS cc_start: 0.7610 (ttpp) cc_final: 0.6343 (mmtt) REVERT: o 206 LEU cc_start: -0.0109 (OUTLIER) cc_final: -0.0518 (tp) REVERT: o 239 GLN cc_start: 0.1182 (OUTLIER) cc_final: 0.0854 (tm-30) REVERT: o 346 ASP cc_start: -0.0255 (OUTLIER) cc_final: -0.0886 (p0) REVERT: o 352 TYR cc_start: 0.2195 (OUTLIER) cc_final: 0.1651 (t80) REVERT: o 388 TYR cc_start: -0.0034 (OUTLIER) cc_final: -0.0353 (t80) REVERT: p 194 MET cc_start: 0.3905 (mmm) cc_final: 0.3298 (tpt) REVERT: p 616 ASP cc_start: 0.0938 (OUTLIER) cc_final: 0.0720 (p0) REVERT: q 682 MET cc_start: 0.0080 (mtp) cc_final: -0.0632 (tpt) REVERT: q 783 GLU cc_start: -0.0535 (OUTLIER) cc_final: -0.1090 (mp0) REVERT: s 323 GLU cc_start: 0.3499 (OUTLIER) cc_final: 0.3023 (tm-30) outliers start: 346 outliers final: 201 residues processed: 1625 average time/residue: 1.0723 time to fit residues: 2942.2436 Evaluate side-chains 1634 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1357 time to evaluate : 6.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 165 ARG Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 246 ASP Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 196 THR Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 19 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 43 ASP Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 29 GLN Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 99 ARG Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 82 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 108 ARG Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 8 GLN Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain Q residue 132 ARG Chi-restraints excluded: chain R residue 3 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 88 VAL Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 38 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 85 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 42 GLU Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 105 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain c residue 12 VAL Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 65 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 136 ARG Chi-restraints excluded: chain g residue 82 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 135 TRP Chi-restraints excluded: chain g residue 172 ILE Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 158 ILE Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 255 ILE Chi-restraints excluded: chain k residue 274 ILE Chi-restraints excluded: chain k residue 355 ILE Chi-restraints excluded: chain k residue 386 ASP Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 168 LEU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 297 LEU Chi-restraints excluded: chain o residue 346 ASP Chi-restraints excluded: chain o residue 352 TYR Chi-restraints excluded: chain o residue 366 MET Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 487 ASP Chi-restraints excluded: chain p residue 516 ILE Chi-restraints excluded: chain p residue 521 ILE Chi-restraints excluded: chain p residue 616 ASP Chi-restraints excluded: chain q residue 550 LEU Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Chi-restraints excluded: chain s residue 227 THR Chi-restraints excluded: chain s residue 323 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 860 optimal weight: 8.9990 chunk 906 optimal weight: 20.0000 chunk 827 optimal weight: 8.9990 chunk 882 optimal weight: 2.9990 chunk 530 optimal weight: 9.9990 chunk 384 optimal weight: 0.9980 chunk 692 optimal weight: 0.9980 chunk 270 optimal weight: 4.9990 chunk 797 optimal weight: 1.9990 chunk 834 optimal weight: 30.0000 chunk 878 optimal weight: 20.0000 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 15 GLN ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 GLN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN H 74 GLN I 32 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN K 62 GLN ** L 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 69 ASN Q 83 GLN ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN X 18 HIS X 21 ASN X 22 ASN X 99 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 24 GLN g 70 GLN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8080 moved from start: 0.4024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.089 110051 Z= 0.252 Angle : 0.739 23.233 157771 Z= 0.389 Chirality : 0.039 0.324 19247 Planarity : 0.006 0.128 13123 Dihedral : 23.722 179.664 38268 Min Nonbonded Distance : 1.023 Molprobity Statistics. All-atom Clashscore : 14.53 Ramachandran Plot: Outliers : 0.76 % Allowed : 6.82 % Favored : 92.42 % Rotamer: Outliers : 4.98 % Allowed : 25.20 % Favored : 69.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.01 % 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: -0.17 (0.10), residues: 7928 helix: 2.12 (0.10), residues: 2771 sheet: -0.71 (0.13), residues: 1444 loop : -1.66 (0.10), residues: 3713 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP M 91 HIS 0.008 0.001 HIS E 201 PHE 0.022 0.001 PHE K 41 TYR 0.025 0.001 TYR C 248 ARG 0.008 0.001 ARG E 108 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1714 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1374 time to evaluate : 5.956 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: A 21 ARG cc_start: 0.8173 (mtm110) cc_final: 0.7489 (mtp85) REVERT: A 33 GLN cc_start: 0.8799 (OUTLIER) cc_final: 0.7999 (mp-120) REVERT: A 71 GLU cc_start: 0.8096 (mp0) cc_final: 0.7482 (pm20) REVERT: A 83 GLN cc_start: 0.8705 (mt0) cc_final: 0.8440 (mp10) REVERT: A 165 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.7997 (mtt90) REVERT: B 31 ASP cc_start: 0.7869 (OUTLIER) cc_final: 0.7611 (t0) REVERT: B 59 ASP cc_start: 0.8689 (m-30) cc_final: 0.8371 (m-30) REVERT: B 72 ASP cc_start: 0.7995 (m-30) cc_final: 0.7777 (m-30) REVERT: B 104 ASP cc_start: 0.8166 (t0) cc_final: 0.7784 (t0) REVERT: B 131 ASP cc_start: 0.6745 (OUTLIER) cc_final: 0.4277 (t0) REVERT: B 132 ASP cc_start: 0.8161 (t70) cc_final: 0.7116 (m-30) REVERT: B 140 ILE cc_start: 0.8983 (OUTLIER) cc_final: 0.8771 (tt) REVERT: B 152 ARG cc_start: 0.8878 (OUTLIER) cc_final: 0.8340 (mtp85) REVERT: B 173 THR cc_start: 0.9036 (OUTLIER) cc_final: 0.8818 (p) REVERT: B 198 GLU cc_start: 0.8257 (tt0) cc_final: 0.7983 (mt-10) REVERT: B 202 LYS cc_start: 0.8814 (pttt) cc_final: 0.8162 (ptmt) REVERT: B 214 LYS cc_start: 0.8526 (mmtt) cc_final: 0.8082 (tppp) REVERT: B 224 ASP cc_start: 0.6434 (OUTLIER) cc_final: 0.6112 (t70) REVERT: C 60 GLU cc_start: 0.8332 (mt-10) cc_final: 0.7997 (mp0) REVERT: C 84 GLU cc_start: 0.8166 (tp30) cc_final: 0.7896 (tt0) REVERT: C 113 ASN cc_start: 0.8421 (t0) cc_final: 0.8183 (t0) REVERT: C 146 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.7746 (mtp180) REVERT: C 173 ARG cc_start: 0.8877 (ttt90) cc_final: 0.8588 (ttt-90) REVERT: C 191 LYS cc_start: 0.8783 (tptp) cc_final: 0.8447 (tptp) REVERT: C 236 GLU cc_start: 0.8469 (pt0) cc_final: 0.7824 (tm-30) REVERT: D 23 GLU cc_start: 0.8106 (tp30) cc_final: 0.7537 (tp30) REVERT: D 93 ASP cc_start: 0.7644 (OUTLIER) cc_final: 0.7104 (p0) REVERT: D 101 GLN cc_start: 0.8713 (mm-40) cc_final: 0.8316 (mm110) REVERT: D 105 MET cc_start: 0.8829 (tpp) cc_final: 0.8344 (tpp) REVERT: D 120 TYR cc_start: 0.8566 (OUTLIER) cc_final: 0.8264 (m-10) REVERT: D 221 SER cc_start: 0.5699 (OUTLIER) cc_final: 0.5358 (p) REVERT: D 223 LYS cc_start: 0.7811 (tttt) cc_final: 0.7320 (tptt) REVERT: E 11 ARG cc_start: 0.9086 (OUTLIER) cc_final: 0.8842 (ttm170) REVERT: E 19 MET cc_start: 0.8014 (mmp) cc_final: 0.7358 (mmp) REVERT: E 127 LYS cc_start: 0.8754 (mmmm) cc_final: 0.8526 (mmtm) REVERT: E 148 ARG cc_start: 0.8755 (mtp-110) cc_final: 0.8540 (mtm180) REVERT: E 155 LYS cc_start: 0.8636 (OUTLIER) cc_final: 0.8266 (mptt) REVERT: E 200 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8140 (mmt-90) REVERT: E 245 LYS cc_start: 0.8494 (tttt) cc_final: 0.8263 (tptt) REVERT: E 255 ARG cc_start: 0.7408 (mtt-85) cc_final: 0.6805 (mmt90) REVERT: F 40 GLN cc_start: 0.7900 (tt0) cc_final: 0.7151 (mp-120) REVERT: F 67 SER cc_start: 0.9034 (t) cc_final: 0.8677 (p) REVERT: F 82 LYS cc_start: 0.8730 (tppt) cc_final: 0.8406 (mptt) REVERT: F 100 MET cc_start: 0.9142 (ptt) cc_final: 0.8836 (ptt) REVERT: F 119 THR cc_start: 0.8800 (m) cc_final: 0.8580 (m) REVERT: F 128 ASP cc_start: 0.8160 (t0) cc_final: 0.7532 (m-30) REVERT: F 145 ARG cc_start: 0.8117 (OUTLIER) cc_final: 0.6771 (ptt90) REVERT: F 158 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.7839 (ptt90) REVERT: F 218 GLU cc_start: 0.8386 (tt0) cc_final: 0.8117 (tt0) REVERT: G 34 GLN cc_start: 0.6721 (mt0) cc_final: 0.6391 (mt0) REVERT: G 59 GLN cc_start: 0.8504 (mp10) cc_final: 0.8123 (mp10) REVERT: G 63 MET cc_start: 0.9125 (mtp) cc_final: 0.8568 (mtp) REVERT: G 71 THR cc_start: 0.8644 (p) cc_final: 0.8368 (t) REVERT: G 151 ASP cc_start: 0.8430 (m-30) cc_final: 0.8154 (p0) REVERT: G 164 LYS cc_start: 0.6990 (tttt) cc_final: 0.6777 (tptt) REVERT: G 182 GLN cc_start: 0.9237 (tp-100) cc_final: 0.8884 (tp40) REVERT: G 189 GLN cc_start: 0.8211 (tt0) cc_final: 0.7781 (tm-30) REVERT: G 203 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7396 (mt-10) REVERT: G 222 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6834 (pp20) REVERT: G 223 LYS cc_start: 0.7210 (tttp) cc_final: 0.6828 (pttp) REVERT: H 42 GLN cc_start: 0.7317 (mt0) cc_final: 0.7111 (mm-40) REVERT: H 48 GLU cc_start: 0.7095 (tm-30) cc_final: 0.6442 (tm-30) REVERT: H 74 GLN cc_start: 0.8031 (OUTLIER) cc_final: 0.7774 (tp40) REVERT: H 110 GLN cc_start: 0.7814 (OUTLIER) cc_final: 0.7550 (pt0) REVERT: H 125 ILE cc_start: 0.7970 (mt) cc_final: 0.7413 (mt) REVERT: I 28 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7365 (mt-10) REVERT: I 88 ASN cc_start: 0.8279 (m-40) cc_final: 0.7762 (t0) REVERT: I 89 GLU cc_start: 0.8477 (mm-30) cc_final: 0.7953 (mm-30) REVERT: I 103 GLN cc_start: 0.8962 (mm-40) cc_final: 0.8755 (mm-40) REVERT: I 152 LYS cc_start: 0.8541 (ttmt) cc_final: 0.7867 (tptp) REVERT: I 165 ARG cc_start: 0.7749 (mmt90) cc_final: 0.7237 (mtm-85) REVERT: I 179 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.8347 (mmt-90) REVERT: J 16 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7980 (mptt) REVERT: J 17 ARG cc_start: 0.8453 (mtt-85) cc_final: 0.7710 (mtt90) REVERT: K 33 GLU cc_start: 0.8292 (mp0) cc_final: 0.7701 (mp0) REVERT: K 34 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.6322 (mm-30) REVERT: K 63 TYR cc_start: 0.7604 (OUTLIER) cc_final: 0.5335 (m-80) REVERT: K 78 GLU cc_start: 0.8325 (tt0) cc_final: 0.7896 (tp30) REVERT: L 11 ARG cc_start: 0.7625 (mtp85) cc_final: 0.6857 (mtm110) REVERT: L 15 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8108 (pttt) REVERT: L 20 PHE cc_start: 0.8242 (t80) cc_final: 0.7880 (t80) REVERT: L 24 LYS cc_start: 0.8881 (ttmm) cc_final: 0.8457 (mttt) REVERT: L 36 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.7825 (pmtt) REVERT: L 46 LYS cc_start: 0.8482 (mttt) cc_final: 0.7929 (mtpp) REVERT: L 117 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8599 (m) REVERT: N 88 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9184 (tp) REVERT: N 108 ASP cc_start: 0.9260 (t0) cc_final: 0.8679 (t0) REVERT: N 115 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8822 (tp) REVERT: O 49 LYS cc_start: 0.8313 (mmtt) cc_final: 0.8006 (mmtm) REVERT: O 62 LEU cc_start: 0.8991 (mt) cc_final: 0.8756 (mt) REVERT: O 71 CYS cc_start: 0.8611 (m) cc_final: 0.8130 (m) REVERT: O 72 LYS cc_start: 0.8691 (OUTLIER) cc_final: 0.8257 (mmtm) REVERT: O 82 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.8305 (mmmm) REVERT: O 114 ARG cc_start: 0.8830 (OUTLIER) cc_final: 0.8336 (mmt180) REVERT: O 116 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: P 59 LYS cc_start: 0.8040 (tppp) cc_final: 0.7804 (mttp) REVERT: P 77 ARG cc_start: 0.8348 (mtp-110) cc_final: 0.7587 (mtm180) REVERT: P 83 MET cc_start: 0.7644 (tpp) cc_final: 0.7285 (tpt) REVERT: P 88 GLU cc_start: 0.8195 (tt0) cc_final: 0.7618 (tm-30) REVERT: P 90 ILE cc_start: 0.9167 (mm) cc_final: 0.8907 (mm) REVERT: P 100 LYS cc_start: 0.7839 (tttm) cc_final: 0.7541 (ttpp) REVERT: P 103 ASN cc_start: 0.8361 (m110) cc_final: 0.7266 (m110) REVERT: P 108 ARG cc_start: 0.8013 (mtm180) cc_final: 0.7311 (mtp85) REVERT: P 127 ARG cc_start: 0.8292 (OUTLIER) cc_final: 0.7824 (mtp-110) REVERT: Q 36 ILE cc_start: 0.9481 (tt) cc_final: 0.9274 (tt) REVERT: Q 82 ARG cc_start: 0.8678 (OUTLIER) cc_final: 0.8179 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9067 (tm130) cc_final: 0.8759 (tm-30) REVERT: Q 99 GLU cc_start: 0.7753 (tm-30) cc_final: 0.7462 (tp30) REVERT: Q 100 GLN cc_start: 0.8577 (tm-30) cc_final: 0.8316 (tm-30) REVERT: Q 125 GLU cc_start: 0.8453 (tt0) cc_final: 0.8229 (mt-10) REVERT: R 3 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7784 (mmt90) REVERT: R 7 LYS cc_start: 0.8572 (tttt) cc_final: 0.8036 (ttpp) REVERT: R 20 TYR cc_start: 0.8328 (m-80) cc_final: 0.7873 (m-80) REVERT: R 77 GLU cc_start: 0.8125 (tm-30) cc_final: 0.7197 (tm-30) REVERT: R 78 ARG cc_start: 0.8212 (mpt-90) cc_final: 0.7595 (mmp80) REVERT: R 80 ARG cc_start: 0.7726 (tpp80) cc_final: 0.7028 (ttp-110) REVERT: R 120 SER cc_start: 0.7342 (t) cc_final: 0.6955 (t) REVERT: R 128 ARG cc_start: 0.4760 (OUTLIER) cc_final: 0.3373 (mpt180) REVERT: S 27 ASN cc_start: 0.7983 (m-40) cc_final: 0.7484 (m-40) REVERT: S 74 GLN cc_start: 0.8716 (mt0) cc_final: 0.8224 (tp40) REVERT: S 110 ARG cc_start: 0.7169 (ttp-110) cc_final: 0.6279 (ttp80) REVERT: S 114 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.6743 (mp0) REVERT: S 120 ARG cc_start: 0.7732 (mmt180) cc_final: 0.7356 (tpt90) REVERT: S 136 GLN cc_start: 0.8776 (mp10) cc_final: 0.8516 (mp10) REVERT: T 4 VAL cc_start: 0.9028 (OUTLIER) cc_final: 0.8705 (t) REVERT: T 5 SER cc_start: 0.9382 (m) cc_final: 0.8921 (t) REVERT: T 126 ASP cc_start: 0.8342 (OUTLIER) cc_final: 0.7996 (m-30) REVERT: T 134 ARG cc_start: 0.8743 (mtt90) cc_final: 0.8321 (mtm110) REVERT: U 23 ARG cc_start: 0.7793 (tpp80) cc_final: 0.7403 (ttm170) REVERT: U 27 THR cc_start: 0.8484 (OUTLIER) cc_final: 0.8238 (p) REVERT: V 1 MET cc_start: 0.7226 (tpt) cc_final: 0.6894 (tpt) REVERT: V 2 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8066 (mm-30) REVERT: V 21 ASN cc_start: 0.8542 (t0) cc_final: 0.8134 (m110) REVERT: V 38 GLN cc_start: 0.8790 (mm-40) cc_final: 0.8153 (mp10) REVERT: W 5 SER cc_start: 0.8889 (t) cc_final: 0.8608 (t) REVERT: W 28 ARG cc_start: 0.7419 (OUTLIER) cc_final: 0.6622 (ttp-170) REVERT: W 47 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8458 (mp) REVERT: W 118 ARG cc_start: 0.8871 (mtm-85) cc_final: 0.8624 (mtm-85) REVERT: Y 8 ARG cc_start: 0.7825 (mmt-90) cc_final: 0.7517 (mmt90) REVERT: Y 43 LYS cc_start: 0.8495 (mtpt) cc_final: 0.8121 (mptt) REVERT: Y 46 GLU cc_start: 0.8315 (pt0) cc_final: 0.8047 (pt0) REVERT: Y 52 LYS cc_start: 0.8145 (ttpt) cc_final: 0.7792 (tttt) REVERT: Y 68 LYS cc_start: 0.8871 (tttt) cc_final: 0.8554 (tptm) REVERT: Y 90 ARG cc_start: 0.8862 (OUTLIER) cc_final: 0.7704 (mtp180) REVERT: Y 111 ARG cc_start: 0.8561 (ttm110) cc_final: 0.8323 (ttp-110) REVERT: Y 117 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8542 (mtpt) REVERT: Z 44 GLN cc_start: 0.8100 (tp-100) cc_final: 0.7555 (tp40) REVERT: Z 46 LYS cc_start: 0.7851 (OUTLIER) cc_final: 0.7506 (ttmt) REVERT: Z 98 GLN cc_start: 0.8819 (tp40) cc_final: 0.8378 (tm-30) REVERT: a 27 SER cc_start: 0.9083 (m) cc_final: 0.8241 (t) REVERT: a 42 ARG cc_start: 0.8017 (ptp-110) cc_final: 0.7602 (ptm160) REVERT: a 66 LYS cc_start: 0.8628 (OUTLIER) cc_final: 0.8276 (mttm) REVERT: b 3 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8146 (tt) REVERT: b 31 HIS cc_start: 0.8227 (p90) cc_final: 0.7958 (p90) REVERT: b 80 ARG cc_start: 0.8284 (ttm110) cc_final: 0.8077 (ttm110) REVERT: c 11 LYS cc_start: 0.8109 (ttmt) cc_final: 0.7821 (ttpt) REVERT: c 13 ILE cc_start: 0.8110 (tt) cc_final: 0.7542 (tt) REVERT: c 27 GLN cc_start: 0.8889 (tt0) cc_final: 0.8480 (tt0) REVERT: c 64 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7383 (ptp-110) REVERT: c 65 ARG cc_start: 0.6992 (OUTLIER) cc_final: 0.6602 (ptt90) REVERT: d 41 GLN cc_start: 0.9089 (OUTLIER) cc_final: 0.8486 (mp10) REVERT: e 16 SER cc_start: 0.9101 (m) cc_final: 0.8710 (p) REVERT: e 31 LYS cc_start: 0.9181 (mptt) cc_final: 0.8511 (mptt) REVERT: e 35 TYR cc_start: 0.9146 (t80) cc_final: 0.8754 (t80) REVERT: f 81 LYS cc_start: 0.6150 (OUTLIER) cc_final: 0.4967 (mptt) REVERT: f 91 ILE cc_start: 0.6734 (OUTLIER) cc_final: 0.6480 (pp) REVERT: f 96 LYS cc_start: 0.7961 (OUTLIER) cc_final: 0.7404 (ptmt) REVERT: f 128 ILE cc_start: 0.8248 (mt) cc_final: 0.7904 (tp) REVERT: f 136 ARG cc_start: 0.6755 (OUTLIER) cc_final: 0.5877 (pmt-80) REVERT: f 144 SER cc_start: 0.7841 (m) cc_final: 0.7163 (p) REVERT: f 146 PHE cc_start: 0.8009 (m-80) cc_final: 0.7594 (m-80) REVERT: g 54 GLN cc_start: 0.8541 (pt0) cc_final: 0.7989 (pm20) REVERT: g 63 LYS cc_start: 0.8787 (mmtt) cc_final: 0.8406 (mtpt) REVERT: g 71 ASP cc_start: 0.8320 (t70) cc_final: 0.7480 (t0) REVERT: g 119 ASN cc_start: 0.6439 (OUTLIER) cc_final: 0.6209 (p0) REVERT: g 135 TRP cc_start: 0.9094 (OUTLIER) cc_final: 0.8685 (m100) REVERT: g 150 ASP cc_start: 0.8128 (t70) cc_final: 0.7675 (t0) REVERT: g 179 MET cc_start: 0.8822 (mmt) cc_final: 0.8158 (mmt) REVERT: g 196 GLU cc_start: 0.7604 (mm-30) cc_final: 0.6979 (tm-30) REVERT: g 223 LYS cc_start: 0.8749 (tttp) cc_final: 0.8430 (tttt) REVERT: g 224 ASP cc_start: 0.8338 (m-30) cc_final: 0.8036 (m-30) REVERT: g 282 LYS cc_start: 0.9048 (mtmt) cc_final: 0.8691 (mmtt) REVERT: g 308 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8786 (tp) REVERT: h 1 MET cc_start: 0.8590 (ttt) cc_final: 0.8133 (ttt) REVERT: i 7 LYS cc_start: 0.7986 (mttt) cc_final: 0.7570 (mttt) REVERT: i 30 GLU cc_start: 0.8103 (pt0) cc_final: 0.7866 (pt0) REVERT: i 34 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7266 (pp20) REVERT: i 39 THR cc_start: 0.8538 (m) cc_final: 0.8213 (p) REVERT: i 40 LYS cc_start: 0.8899 (pttt) cc_final: 0.8505 (ptmm) REVERT: i 48 GLU cc_start: 0.7889 (tt0) cc_final: 0.6979 (tt0) REVERT: i 58 MET cc_start: 0.7842 (ttt) cc_final: 0.7536 (ttt) REVERT: i 60 HIS cc_start: 0.8062 (m-70) cc_final: 0.7785 (m90) REVERT: i 97 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8353 (mm) REVERT: i 98 ASP cc_start: 0.8227 (t70) cc_final: 0.7953 (t70) REVERT: i 117 GLU cc_start: 0.4462 (OUTLIER) cc_final: 0.3163 (pp20) REVERT: j 9 TYR cc_start: 0.3027 (m-80) cc_final: 0.2487 (t80) REVERT: j 12 LYS cc_start: 0.3896 (mtpt) cc_final: 0.3389 (mmtt) REVERT: j 39 TYR cc_start: 0.3817 (OUTLIER) cc_final: 0.3135 (t80) REVERT: j 84 ASP cc_start: 0.4599 (OUTLIER) cc_final: 0.4094 (m-30) REVERT: j 124 GLU cc_start: 0.3533 (OUTLIER) cc_final: 0.2858 (pt0) REVERT: k 482 MET cc_start: 0.3424 (tmm) cc_final: 0.1310 (mtp) REVERT: m 24 LYS cc_start: 0.6331 (mtmt) cc_final: 0.5397 (mmtt) REVERT: m 71 LYS cc_start: 0.3997 (OUTLIER) cc_final: 0.3412 (pttt) REVERT: m 84 LYS cc_start: 0.7573 (ttpp) cc_final: 0.6187 (mmtt) REVERT: o 206 LEU cc_start: -0.0477 (OUTLIER) cc_final: -0.0867 (tp) REVERT: o 239 GLN cc_start: 0.1204 (OUTLIER) cc_final: 0.0881 (tm-30) REVERT: o 352 TYR cc_start: 0.2386 (OUTLIER) cc_final: 0.1895 (t80) REVERT: o 388 TYR cc_start: 0.0170 (OUTLIER) cc_final: -0.0194 (t80) REVERT: p 194 MET cc_start: 0.3911 (mmm) cc_final: 0.3293 (tpt) REVERT: p 581 MET cc_start: 0.1339 (OUTLIER) cc_final: -0.0574 (mmt) REVERT: q 682 MET cc_start: 0.0108 (mtp) cc_final: -0.0625 (tpt) REVERT: q 783 GLU cc_start: -0.0546 (OUTLIER) cc_final: -0.1110 (mp0) outliers start: 340 outliers final: 226 residues processed: 1560 average time/residue: 0.9918 time to fit residues: 2600.4721 Evaluate side-chains 1632 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1334 time to evaluate : 6.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 165 ARG Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 94 LYS Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 131 ASP Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 172 LEU Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 246 ASP Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 221 SER Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 159 ARG Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 43 ASP Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 101 VAL Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 138 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 29 GLN Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 73 VAL Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 99 ARG Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 73 GLU Chi-restraints excluded: chain O residue 82 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain R residue 3 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 10 SER Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 38 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 65 ILE Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 85 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 55 ASP Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 93 LEU Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 40 LEU Chi-restraints excluded: chain Y residue 42 GLU Chi-restraints excluded: chain Y residue 63 GLN Chi-restraints excluded: chain Y residue 74 LEU Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 46 GLU Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 12 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 65 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 8 LEU Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 136 ARG Chi-restraints excluded: chain g residue 82 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 135 TRP Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain i residue 34 GLU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 50 SER Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 97 LEU Chi-restraints excluded: chain i residue 117 GLU Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 63 ILE Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 91 SER Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain k residue 274 ILE Chi-restraints excluded: chain k residue 301 THR Chi-restraints excluded: chain k residue 355 ILE Chi-restraints excluded: chain k residue 386 ASP Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 104 ILE Chi-restraints excluded: chain o residue 168 LEU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 262 ASP Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 297 LEU Chi-restraints excluded: chain o residue 352 TYR Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 400 VAL Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 470 ILE Chi-restraints excluded: chain p residue 516 ILE Chi-restraints excluded: chain p residue 521 ILE Chi-restraints excluded: chain p residue 581 MET Chi-restraints excluded: chain q residue 550 LEU Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 677 PHE Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Chi-restraints excluded: chain s residue 227 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 579 optimal weight: 0.0030 chunk 932 optimal weight: 0.1980 chunk 569 optimal weight: 0.9980 chunk 442 optimal weight: 0.7980 chunk 648 optimal weight: 0.7980 chunk 978 optimal weight: 4.9990 chunk 900 optimal weight: 40.0000 chunk 779 optimal weight: 20.0000 chunk 80 optimal weight: 7.9990 chunk 601 optimal weight: 0.5980 chunk 477 optimal weight: 2.9990 overall best weight: 0.4790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 HIS B 92 GLN ** E 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 153 ASN ** G 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN G 201 GLN I 32 GLN K 39 ASN K 62 GLN L 18 HIS L 138 ASN N 69 ASN ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN X 21 ASN X 22 ASN X 99 ASN a 11 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 24 GLN g 70 GLN ** g 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 124 GLN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7973 moved from start: 0.4257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.084 110051 Z= 0.153 Angle : 0.723 22.764 157771 Z= 0.380 Chirality : 0.037 0.250 19247 Planarity : 0.006 0.122 13123 Dihedral : 23.717 179.855 38249 Min Nonbonded Distance : 1.236 Molprobity Statistics. All-atom Clashscore : 14.61 Ramachandran Plot: Outliers : 0.68 % Allowed : 6.32 % Favored : 93.00 % Rotamer: Outliers : 3.93 % Allowed : 26.40 % Favored : 69.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.01 % 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: -0.07 (0.10), residues: 7928 helix: 2.20 (0.10), residues: 2760 sheet: -0.61 (0.13), residues: 1439 loop : -1.62 (0.10), residues: 3729 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP S 129 HIS 0.008 0.001 HIS s 321 PHE 0.024 0.001 PHE F 50 TYR 0.025 0.001 TYR C 248 ARG 0.009 0.000 ARG X 16 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15856 Ramachandran restraints generated. 7928 Oldfield, 0 Emsley, 7928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1644 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1376 time to evaluate : 6.557 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: A 21 ARG cc_start: 0.8191 (mtm110) cc_final: 0.7499 (mtp85) REVERT: A 33 GLN cc_start: 0.8817 (OUTLIER) cc_final: 0.8183 (mp-120) REVERT: A 71 GLU cc_start: 0.8174 (mp0) cc_final: 0.7725 (pm20) REVERT: A 165 ARG cc_start: 0.8392 (OUTLIER) cc_final: 0.7852 (mtt90) REVERT: A 204 TYR cc_start: 0.7455 (t80) cc_final: 0.7105 (t80) REVERT: B 27 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8053 (tppt) REVERT: B 31 ASP cc_start: 0.7818 (OUTLIER) cc_final: 0.7535 (t0) REVERT: B 59 ASP cc_start: 0.8675 (m-30) cc_final: 0.8365 (m-30) REVERT: B 132 ASP cc_start: 0.7877 (t70) cc_final: 0.7411 (m-30) REVERT: B 152 ARG cc_start: 0.8802 (OUTLIER) cc_final: 0.8269 (mtp85) REVERT: B 198 GLU cc_start: 0.8192 (tt0) cc_final: 0.7937 (mt-10) REVERT: B 202 LYS cc_start: 0.8772 (pttt) cc_final: 0.8102 (ptmt) REVERT: B 214 LYS cc_start: 0.8344 (mmtt) cc_final: 0.7735 (tppp) REVERT: B 224 ASP cc_start: 0.6564 (OUTLIER) cc_final: 0.6251 (t70) REVERT: C 60 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7885 (mp0) REVERT: C 146 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.8175 (mtm180) REVERT: C 210 ARG cc_start: 0.8624 (mmm-85) cc_final: 0.8423 (mtm-85) REVERT: C 236 GLU cc_start: 0.8395 (pt0) cc_final: 0.7696 (tm-30) REVERT: D 23 GLU cc_start: 0.7920 (tp30) cc_final: 0.7422 (tp30) REVERT: D 93 ASP cc_start: 0.7729 (OUTLIER) cc_final: 0.7193 (p0) REVERT: D 101 GLN cc_start: 0.8684 (mm-40) cc_final: 0.8384 (mm110) REVERT: D 105 MET cc_start: 0.8751 (tpp) cc_final: 0.8435 (tpt) REVERT: D 120 TYR cc_start: 0.8514 (OUTLIER) cc_final: 0.8062 (m-10) REVERT: D 143 ARG cc_start: 0.6480 (OUTLIER) cc_final: 0.5311 (tpt170) REVERT: D 223 LYS cc_start: 0.7935 (tttt) cc_final: 0.7478 (tptt) REVERT: E 11 ARG cc_start: 0.9010 (OUTLIER) cc_final: 0.8794 (ttm170) REVERT: E 19 MET cc_start: 0.7769 (mmp) cc_final: 0.7196 (mmp) REVERT: E 66 MET cc_start: 0.8507 (mmm) cc_final: 0.8287 (mmt) REVERT: E 127 LYS cc_start: 0.8692 (mmmm) cc_final: 0.8457 (mmtm) REVERT: E 148 ARG cc_start: 0.8588 (mtp-110) cc_final: 0.8210 (mtm-85) REVERT: E 155 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8253 (mptt) REVERT: E 200 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.8140 (mmt-90) REVERT: E 245 LYS cc_start: 0.8529 (tttt) cc_final: 0.8291 (tptt) REVERT: E 255 ARG cc_start: 0.7441 (mtt-85) cc_final: 0.6749 (mmt90) REVERT: F 40 GLN cc_start: 0.8007 (tt0) cc_final: 0.7226 (mp-120) REVERT: F 67 SER cc_start: 0.9026 (t) cc_final: 0.8647 (p) REVERT: F 100 MET cc_start: 0.8991 (ptt) cc_final: 0.8653 (ptt) REVERT: F 119 THR cc_start: 0.8748 (m) cc_final: 0.8537 (m) REVERT: F 128 ASP cc_start: 0.8002 (t0) cc_final: 0.7393 (m-30) REVERT: F 129 GLN cc_start: 0.8977 (mt0) cc_final: 0.8694 (tt0) REVERT: F 145 ARG cc_start: 0.8167 (OUTLIER) cc_final: 0.6789 (ptt90) REVERT: F 158 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7800 (ptt90) REVERT: F 218 GLU cc_start: 0.8327 (tt0) cc_final: 0.8084 (tt0) REVERT: G 34 GLN cc_start: 0.6647 (mt0) cc_final: 0.6272 (mt0) REVERT: G 46 LYS cc_start: 0.8662 (mmmt) cc_final: 0.8025 (mmtm) REVERT: G 59 GLN cc_start: 0.8344 (mp10) cc_final: 0.8108 (mp10) REVERT: G 63 MET cc_start: 0.9023 (mtp) cc_final: 0.8739 (mtm) REVERT: G 71 THR cc_start: 0.8648 (p) cc_final: 0.8388 (t) REVERT: G 182 GLN cc_start: 0.9174 (tp-100) cc_final: 0.8818 (tp40) REVERT: G 189 GLN cc_start: 0.8202 (tt0) cc_final: 0.7595 (tm-30) REVERT: G 203 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7430 (mt-10) REVERT: G 222 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.6702 (mm-30) REVERT: G 223 LYS cc_start: 0.7294 (tttp) cc_final: 0.6972 (pttp) REVERT: H 19 GLN cc_start: 0.8770 (tt0) cc_final: 0.8150 (tp40) REVERT: H 42 GLN cc_start: 0.7116 (mt0) cc_final: 0.6657 (mm-40) REVERT: H 70 TYR cc_start: 0.6887 (m-80) cc_final: 0.6467 (m-80) REVERT: H 110 GLN cc_start: 0.7459 (OUTLIER) cc_final: 0.7179 (pt0) REVERT: H 125 ILE cc_start: 0.7808 (mt) cc_final: 0.7282 (mt) REVERT: I 28 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7430 (mt-10) REVERT: I 88 ASN cc_start: 0.8277 (m-40) cc_final: 0.7743 (t0) REVERT: I 89 GLU cc_start: 0.8383 (mm-30) cc_final: 0.7880 (mm-30) REVERT: I 103 GLN cc_start: 0.8950 (mm-40) cc_final: 0.8741 (mm-40) REVERT: I 152 LYS cc_start: 0.8446 (ttmt) cc_final: 0.7959 (tppt) REVERT: I 165 ARG cc_start: 0.7668 (mmt90) cc_final: 0.7170 (mtm-85) REVERT: I 179 ARG cc_start: 0.8564 (OUTLIER) cc_final: 0.8173 (mmt-90) REVERT: J 16 LYS cc_start: 0.8187 (OUTLIER) cc_final: 0.7868 (mptt) REVERT: J 34 TYR cc_start: 0.8610 (m-80) cc_final: 0.8058 (m-80) REVERT: J 106 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7466 (mm-30) REVERT: K 33 GLU cc_start: 0.8168 (mp0) cc_final: 0.7579 (mm-30) REVERT: K 34 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.6402 (mm-30) REVERT: K 50 THR cc_start: 0.9386 (m) cc_final: 0.9093 (p) REVERT: K 63 TYR cc_start: 0.7278 (OUTLIER) cc_final: 0.5093 (m-80) REVERT: K 78 GLU cc_start: 0.8485 (tt0) cc_final: 0.8044 (tp30) REVERT: L 11 ARG cc_start: 0.7586 (mtp85) cc_final: 0.6864 (mtm110) REVERT: L 18 HIS cc_start: 0.8643 (OUTLIER) cc_final: 0.7768 (m-70) REVERT: L 24 LYS cc_start: 0.8839 (ttmm) cc_final: 0.8341 (mttt) REVERT: L 36 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.7701 (pmtt) REVERT: L 55 ASP cc_start: 0.7808 (t0) cc_final: 0.7472 (t70) REVERT: L 117 VAL cc_start: 0.8758 (OUTLIER) cc_final: 0.8406 (m) REVERT: N 88 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9176 (tp) REVERT: N 108 ASP cc_start: 0.9245 (t0) cc_final: 0.8680 (t0) REVERT: N 115 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8886 (tp) REVERT: O 37 GLU cc_start: 0.8708 (tp30) cc_final: 0.8401 (tp30) REVERT: O 49 LYS cc_start: 0.8204 (mmtt) cc_final: 0.7924 (mmtm) REVERT: O 71 CYS cc_start: 0.8583 (m) cc_final: 0.8073 (m) REVERT: O 72 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.8262 (mmtp) REVERT: O 82 LYS cc_start: 0.8908 (OUTLIER) cc_final: 0.8032 (mmmm) REVERT: O 114 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8173 (mmt180) REVERT: O 116 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7118 (mp0) REVERT: O 132 ARG cc_start: 0.8536 (ttt90) cc_final: 0.8259 (ttt90) REVERT: O 135 ARG cc_start: 0.7492 (mtp180) cc_final: 0.7079 (mtp180) REVERT: P 21 ASP cc_start: 0.7454 (p0) cc_final: 0.7236 (p0) REVERT: P 77 ARG cc_start: 0.8294 (mtp-110) cc_final: 0.7577 (mtm180) REVERT: P 83 MET cc_start: 0.7618 (tpp) cc_final: 0.7204 (tpt) REVERT: P 88 GLU cc_start: 0.8181 (tt0) cc_final: 0.7588 (tm-30) REVERT: P 90 ILE cc_start: 0.9011 (mm) cc_final: 0.8746 (mm) REVERT: P 100 LYS cc_start: 0.7799 (tttm) cc_final: 0.7380 (ttpp) REVERT: P 103 ASN cc_start: 0.8238 (m110) cc_final: 0.7212 (m110) REVERT: P 108 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7194 (mtp85) REVERT: P 127 ARG cc_start: 0.8283 (OUTLIER) cc_final: 0.7814 (mtp-110) REVERT: Q 36 ILE cc_start: 0.9463 (tt) cc_final: 0.9225 (tt) REVERT: Q 82 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8161 (ttp-170) REVERT: Q 94 GLN cc_start: 0.9013 (tm130) cc_final: 0.8727 (tm-30) REVERT: Q 95 LYS cc_start: 0.9247 (mmmm) cc_final: 0.8853 (tttm) REVERT: Q 100 GLN cc_start: 0.8526 (tm-30) cc_final: 0.8277 (tm-30) REVERT: Q 125 GLU cc_start: 0.8337 (tt0) cc_final: 0.8062 (mt-10) REVERT: R 3 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7738 (mmt90) REVERT: R 7 LYS cc_start: 0.8596 (tttt) cc_final: 0.8069 (ttpp) REVERT: R 20 TYR cc_start: 0.8314 (m-80) cc_final: 0.7994 (m-80) REVERT: R 77 GLU cc_start: 0.8132 (tm-30) cc_final: 0.7219 (tm-30) REVERT: R 78 ARG cc_start: 0.8223 (mpt-90) cc_final: 0.7645 (mmp80) REVERT: R 80 ARG cc_start: 0.7739 (tpp80) cc_final: 0.7061 (ttp-110) REVERT: R 128 ARG cc_start: 0.4606 (OUTLIER) cc_final: 0.3231 (mpt180) REVERT: S 27 ASN cc_start: 0.8135 (m-40) cc_final: 0.7753 (m-40) REVERT: S 74 GLN cc_start: 0.8704 (mt0) cc_final: 0.8224 (tp40) REVERT: S 103 ASN cc_start: 0.8627 (p0) cc_final: 0.7970 (m110) REVERT: S 110 ARG cc_start: 0.7141 (ttp-110) cc_final: 0.6432 (ttp80) REVERT: S 114 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.6729 (mp0) REVERT: S 120 ARG cc_start: 0.7733 (mmt180) cc_final: 0.7374 (tpt90) REVERT: T 4 VAL cc_start: 0.8970 (OUTLIER) cc_final: 0.8685 (t) REVERT: T 5 SER cc_start: 0.9258 (m) cc_final: 0.8868 (p) REVERT: T 17 ASN cc_start: 0.8410 (m-40) cc_final: 0.8188 (m110) REVERT: T 100 ILE cc_start: 0.9143 (mt) cc_final: 0.8835 (mp) REVERT: T 126 ASP cc_start: 0.8270 (OUTLIER) cc_final: 0.7939 (m-30) REVERT: T 134 ARG cc_start: 0.8738 (mtt90) cc_final: 0.8352 (mtm110) REVERT: U 23 ARG cc_start: 0.7696 (tpp80) cc_final: 0.7279 (ttm170) REVERT: U 27 THR cc_start: 0.8452 (OUTLIER) cc_final: 0.8222 (p) REVERT: V 2 GLU cc_start: 0.8485 (mm-30) cc_final: 0.8138 (mm-30) REVERT: V 21 ASN cc_start: 0.8518 (t0) cc_final: 0.7823 (t0) REVERT: V 38 GLN cc_start: 0.8646 (mm-40) cc_final: 0.8008 (mp10) REVERT: V 49 GLU cc_start: 0.8610 (tm-30) cc_final: 0.8095 (pp20) REVERT: W 5 SER cc_start: 0.8773 (t) cc_final: 0.8532 (t) REVERT: W 47 ILE cc_start: 0.8504 (OUTLIER) cc_final: 0.8151 (mp) REVERT: W 118 ARG cc_start: 0.8826 (mtm-85) cc_final: 0.8576 (mtm-85) REVERT: Y 8 ARG cc_start: 0.7706 (mmt-90) cc_final: 0.7395 (mmt90) REVERT: Y 43 LYS cc_start: 0.8586 (mtpt) cc_final: 0.8186 (mptt) REVERT: Y 46 GLU cc_start: 0.8277 (pt0) cc_final: 0.8023 (pt0) REVERT: Y 52 LYS cc_start: 0.8097 (ttpt) cc_final: 0.7754 (tttt) REVERT: Y 68 LYS cc_start: 0.8575 (tttt) cc_final: 0.8238 (tptm) REVERT: Y 90 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.8556 (mtt90) REVERT: Y 111 ARG cc_start: 0.8482 (ttm110) cc_final: 0.8272 (ttp-110) REVERT: Y 117 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8542 (mtpt) REVERT: Z 44 GLN cc_start: 0.8088 (tp-100) cc_final: 0.7492 (tp40) REVERT: Z 46 LYS cc_start: 0.7726 (OUTLIER) cc_final: 0.7409 (ttmt) REVERT: Z 82 HIS cc_start: 0.8174 (t70) cc_final: 0.7933 (t70) REVERT: Z 98 GLN cc_start: 0.8725 (tp40) cc_final: 0.8272 (tm-30) REVERT: a 27 SER cc_start: 0.8972 (m) cc_final: 0.8199 (t) REVERT: a 42 ARG cc_start: 0.8002 (ptp-110) cc_final: 0.7583 (ptm160) REVERT: a 66 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8272 (mttm) REVERT: a 69 ASN cc_start: 0.8055 (p0) cc_final: 0.7714 (p0) REVERT: b 3 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8239 (tt) REVERT: b 31 HIS cc_start: 0.8189 (p90) cc_final: 0.7910 (p90) REVERT: b 51 GLN cc_start: 0.8419 (mt0) cc_final: 0.7857 (mt0) REVERT: b 80 ARG cc_start: 0.8268 (ttm110) cc_final: 0.7849 (ttm110) REVERT: c 11 LYS cc_start: 0.7888 (ttmt) cc_final: 0.7684 (ttpp) REVERT: c 57 MET cc_start: 0.7754 (mmm) cc_final: 0.6972 (mmm) REVERT: c 64 ARG cc_start: 0.8039 (OUTLIER) cc_final: 0.7430 (ptp-110) REVERT: c 65 ARG cc_start: 0.6835 (OUTLIER) cc_final: 0.6426 (ptt90) REVERT: d 4 GLU cc_start: 0.7493 (tt0) cc_final: 0.7252 (tm-30) REVERT: d 34 TYR cc_start: 0.9113 (m-80) cc_final: 0.8666 (m-80) REVERT: d 41 GLN cc_start: 0.8952 (OUTLIER) cc_final: 0.8423 (mp10) REVERT: e 16 SER cc_start: 0.9071 (m) cc_final: 0.8662 (p) REVERT: e 35 TYR cc_start: 0.9033 (t80) cc_final: 0.8717 (t80) REVERT: f 81 LYS cc_start: 0.6100 (OUTLIER) cc_final: 0.4977 (mptt) REVERT: f 91 ILE cc_start: 0.6739 (OUTLIER) cc_final: 0.6517 (pp) REVERT: f 96 LYS cc_start: 0.7956 (OUTLIER) cc_final: 0.7404 (ptmt) REVERT: f 128 ILE cc_start: 0.8226 (mt) cc_final: 0.7964 (tp) REVERT: f 136 ARG cc_start: 0.6584 (OUTLIER) cc_final: 0.6123 (ptt90) REVERT: f 144 SER cc_start: 0.7856 (m) cc_final: 0.7548 (p) REVERT: f 146 PHE cc_start: 0.7929 (m-80) cc_final: 0.7553 (m-80) REVERT: g 54 GLN cc_start: 0.8433 (pt0) cc_final: 0.7850 (pm20) REVERT: g 63 LYS cc_start: 0.8658 (mmtt) cc_final: 0.8315 (mtpt) REVERT: g 71 ASP cc_start: 0.8256 (t70) cc_final: 0.7397 (t70) REVERT: g 135 TRP cc_start: 0.8956 (OUTLIER) cc_final: 0.8630 (m100) REVERT: g 150 ASP cc_start: 0.8080 (t70) cc_final: 0.7654 (t0) REVERT: g 179 MET cc_start: 0.8729 (mmt) cc_final: 0.8414 (mmm) REVERT: g 223 LYS cc_start: 0.8800 (tttp) cc_final: 0.8303 (tttt) REVERT: g 224 ASP cc_start: 0.8377 (m-30) cc_final: 0.8021 (m-30) REVERT: g 282 LYS cc_start: 0.9046 (mtmt) cc_final: 0.8731 (mmtt) REVERT: g 308 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8790 (tp) REVERT: h 1 MET cc_start: 0.8187 (ttt) cc_final: 0.7664 (ttt) REVERT: i 39 THR cc_start: 0.8481 (m) cc_final: 0.8232 (p) REVERT: i 40 LYS cc_start: 0.8876 (pttt) cc_final: 0.8474 (ptmm) REVERT: i 48 GLU cc_start: 0.7868 (tt0) cc_final: 0.6973 (tt0) REVERT: i 58 MET cc_start: 0.7748 (ttt) cc_final: 0.7371 (ttt) REVERT: i 97 LEU cc_start: 0.8819 (mm) cc_final: 0.8306 (mm) REVERT: i 98 ASP cc_start: 0.8167 (t70) cc_final: 0.7910 (t70) REVERT: j 9 TYR cc_start: 0.2579 (m-80) cc_final: 0.2097 (t80) REVERT: j 12 LYS cc_start: 0.3921 (mtpt) cc_final: 0.3411 (mmtt) REVERT: j 39 TYR cc_start: 0.3845 (OUTLIER) cc_final: 0.3128 (t80) REVERT: j 77 ASP cc_start: 0.1932 (m-30) cc_final: 0.1482 (m-30) REVERT: j 84 ASP cc_start: 0.4774 (OUTLIER) cc_final: 0.4264 (m-30) REVERT: j 124 GLU cc_start: 0.3497 (OUTLIER) cc_final: 0.2843 (pt0) REVERT: k 201 MET cc_start: -0.0269 (tmm) cc_final: -0.0583 (ttp) REVERT: k 482 MET cc_start: 0.3458 (tmm) cc_final: 0.1257 (mtp) REVERT: m 24 LYS cc_start: 0.6303 (mtmt) cc_final: 0.5306 (mmtt) REVERT: m 71 LYS cc_start: 0.3936 (OUTLIER) cc_final: 0.3348 (pttm) REVERT: m 84 LYS cc_start: 0.7622 (ttpp) cc_final: 0.6329 (mmtt) REVERT: o 206 LEU cc_start: -0.0499 (OUTLIER) cc_final: -0.0880 (tp) REVERT: o 239 GLN cc_start: 0.1175 (OUTLIER) cc_final: 0.0717 (tm-30) REVERT: o 352 TYR cc_start: 0.2222 (OUTLIER) cc_final: 0.1735 (t80) REVERT: o 388 TYR cc_start: 0.0153 (OUTLIER) cc_final: -0.0204 (t80) REVERT: q 682 MET cc_start: 0.0079 (mtp) cc_final: -0.0638 (tpt) REVERT: q 783 GLU cc_start: -0.0550 (OUTLIER) cc_final: -0.1129 (mp0) outliers start: 268 outliers final: 170 residues processed: 1538 average time/residue: 0.9538 time to fit residues: 2467.3963 Evaluate side-chains 1562 residues out of total 6963 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1328 time to evaluate : 6.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 34 GLU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 165 ARG Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 224 ASP Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 146 ARG Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 TYR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 143 ARG Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 221 SER Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 199 GLU Chi-restraints excluded: chain E residue 200 ARG Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 259 HIS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 165 SER Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 209 THR Chi-restraints excluded: chain G residue 15 CYS Chi-restraints excluded: chain G residue 43 ASP Chi-restraints excluded: chain G residue 82 SER Chi-restraints excluded: chain G residue 124 ILE Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain G residue 222 GLU Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain J residue 8 TYR Chi-restraints excluded: chain J residue 16 LYS Chi-restraints excluded: chain J residue 45 ILE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 107 ARG Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 15 LEU Chi-restraints excluded: chain K residue 34 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 73 VAL Chi-restraints excluded: chain L residue 18 HIS Chi-restraints excluded: chain L residue 36 LYS Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 56 LYS Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 99 ARG Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 117 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 72 LYS Chi-restraints excluded: chain O residue 82 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 114 ARG Chi-restraints excluded: chain O residue 116 GLU Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain P residue 28 MET Chi-restraints excluded: chain P residue 108 ARG Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 82 ARG Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 127 LYS Chi-restraints excluded: chain R residue 3 ARG Chi-restraints excluded: chain R residue 4 VAL Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 ASP Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 106 THR Chi-restraints excluded: chain R residue 113 LEU Chi-restraints excluded: chain R residue 128 ARG Chi-restraints excluded: chain S residue 26 ILE Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 4 VAL Chi-restraints excluded: chain T residue 37 VAL Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 97 SER Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 38 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain V residue 12 TYR Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 40 LEU Chi-restraints excluded: chain Y residue 42 GLU Chi-restraints excluded: chain Y residue 84 LYS Chi-restraints excluded: chain Y residue 90 ARG Chi-restraints excluded: chain Y residue 117 LYS Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain a residue 50 ILE Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 43 ILE Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain c residue 65 ARG Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain d residue 19 ARG Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 38 ILE Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 ARG Chi-restraints excluded: chain e residue 56 MET Chi-restraints excluded: chain f residue 81 LYS Chi-restraints excluded: chain f residue 91 ILE Chi-restraints excluded: chain f residue 96 LYS Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 136 ARG Chi-restraints excluded: chain g residue 82 VAL Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 135 TRP Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 233 LYS Chi-restraints excluded: chain g residue 246 GLU Chi-restraints excluded: chain g residue 250 LEU Chi-restraints excluded: chain g residue 257 PHE Chi-restraints excluded: chain g residue 290 LYS Chi-restraints excluded: chain g residue 308 LEU Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 83 ASP Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain j residue 39 TYR Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 84 ASP Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain j residue 163 LYS Chi-restraints excluded: chain k residue 301 THR Chi-restraints excluded: chain k residue 355 ILE Chi-restraints excluded: chain k residue 426 ILE Chi-restraints excluded: chain k residue 462 LEU Chi-restraints excluded: chain l residue 213 ILE Chi-restraints excluded: chain m residue 8 ASP Chi-restraints excluded: chain m residue 15 ARG Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 71 LYS Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 130 MET Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain o residue 168 LEU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 188 HIS Chi-restraints excluded: chain o residue 206 LEU Chi-restraints excluded: chain o residue 239 GLN Chi-restraints excluded: chain o residue 265 HIS Chi-restraints excluded: chain o residue 297 LEU Chi-restraints excluded: chain o residue 352 TYR Chi-restraints excluded: chain o residue 388 TYR Chi-restraints excluded: chain o residue 400 VAL Chi-restraints excluded: chain p residue 79 ILE Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain p residue 158 TYR Chi-restraints excluded: chain p residue 192 TRP Chi-restraints excluded: chain p residue 422 VAL Chi-restraints excluded: chain p residue 463 THR Chi-restraints excluded: chain p residue 521 ILE Chi-restraints excluded: chain q residue 550 LEU Chi-restraints excluded: chain q residue 557 LEU Chi-restraints excluded: chain q residue 676 LEU Chi-restraints excluded: chain q residue 677 PHE Chi-restraints excluded: chain q residue 783 GLU Chi-restraints excluded: chain s residue 64 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 982 random chunks: chunk 618 optimal weight: 0.9990 chunk 829 optimal weight: 30.0000 chunk 238 optimal weight: 8.9990 chunk 718 optimal weight: 5.9990 chunk 115 optimal weight: 5.9990 chunk 216 optimal weight: 6.9990 chunk 780 optimal weight: 0.0770 chunk 326 optimal weight: 2.9990 chunk 801 optimal weight: 1.9990 chunk 98 optimal weight: 7.9990 chunk 143 optimal weight: 10.0000 overall best weight: 2.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 15 GLN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 ASN C 155 GLN C 194 GLN E 130 GLN ** G 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN ** H 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 32 GLN K 39 ASN ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 18 HIS N 62 GLN N 69 ASN O 24 ASN ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 ASN X 21 ASN X 22 ASN X 99 ASN a 11 ASN ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 24 GLN ** k 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 386 ASN ** q 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4294 r_free = 0.4294 target = 0.198374 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.148414 restraints weight = 158640.619| |-----------------------------------------------------------------------------| r_work (start): 0.3679 rms_B_bonded: 2.10 r_work: 0.3205 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3190 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3190 r_free = 0.3190 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3190 r_free = 0.3190 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3190 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8258 moved from start: 0.4239 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 110051 Z= 0.246 Angle : 0.733 22.636 157771 Z= 0.386 Chirality : 0.039 0.301 19247 Planarity : 0.006 0.127 13123 Dihedral : 23.607 179.566 38232 Min Nonbonded Distance : 1.020 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.69 % Allowed : 6.57 % Favored : 92.73 % Rotamer: Outliers : 4.22 % Allowed : 26.15 % Favored : 69.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.01 % 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: -0.08 (0.10), residues: 7928 helix: 2.14 (0.10), residues: 2762 sheet: -0.60 (0.13), residues: 1460 loop : -1.60 (0.10), residues: 3706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP M 91 HIS 0.026 0.001 HIS L 18 PHE 0.023 0.001 PHE K 41 TYR 0.024 0.001 TYR C 248 ARG 0.009 0.001 ARG E 254 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 41861.43 seconds wall clock time: 727 minutes 13.83 seconds (43633.83 seconds total)