Starting phenix.real_space_refine on Fri Mar 1 18:54:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5we6_8815/03_2024/5we6_8815_updated.pdb" } resolution = 3.4 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= 0.002 sd= 0.012 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 K 8 8.98 5 P 4804 5.49 5 Mg 662 5.21 5 S 170 5.16 5 C 76915 2.51 5 N 28321 2.21 5 O 42353 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C GLU 78": "OE1" <-> "OE2" Residue "C ARG 211": "NH1" <-> "NH2" Residue "C GLU 235": "OE1" <-> "OE2" Residue "C ARG 261": "NH1" <-> "NH2" Residue "D ARG 13": "NH1" <-> "NH2" Residue "D ASP 43": "OD1" <-> "OD2" Residue "D ARG 59": "NH1" <-> "NH2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D ARG 83": "NH1" <-> "NH2" Residue "D GLU 88": "OE1" <-> "OE2" Residue "D GLU 168": "OE1" <-> "OE2" Residue "D GLU 183": "OE1" <-> "OE2" Residue "D ARG 184": "NH1" <-> "NH2" Residue "E ARG 21": "NH1" <-> "NH2" Residue "E ARG 40": "NH1" <-> "NH2" Residue "E ARG 44": "NH1" <-> "NH2" Residue "E ARG 49": "NH1" <-> "NH2" Residue "E GLU 51": "OE1" <-> "OE2" Residue "E ARG 61": "NH1" <-> "NH2" Residue "E ARG 88": "NH1" <-> "NH2" Residue "E ARG 102": "NH1" <-> "NH2" Residue "E GLU 155": "OE1" <-> "OE2" Residue "E ARG 162": "NH1" <-> "NH2" Residue "E ARG 170": "NH1" <-> "NH2" Residue "E ASP 171": "OD1" <-> "OD2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 91": "NH1" <-> "NH2" Residue "F ARG 109": "NH1" <-> "NH2" Residue "F ARG 111": "NH1" <-> "NH2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F ARG 132": "NH1" <-> "NH2" Residue "F ASP 152": "OD1" <-> "OD2" Residue "F ASP 162": "OD1" <-> "OD2" Residue "G ARG 2": "NH1" <-> "NH2" Residue "G GLU 31": "OE1" <-> "OE2" Residue "G ARG 54": "NH1" <-> "NH2" Residue "G ARG 152": "NH1" <-> "NH2" Residue "G ARG 169": "NH1" <-> "NH2" Residue "H GLU 60": "OE1" <-> "OE2" Residue "H GLU 87": "OE1" <-> "OE2" Residue "J ARG 13": "NH1" <-> "NH2" Residue "J ARG 34": "NH1" <-> "NH2" Residue "J ARG 37": "NH1" <-> "NH2" Residue "J PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 96": "NH1" <-> "NH2" Residue "J ARG 120": "NH1" <-> "NH2" Residue "J GLU 129": "OE1" <-> "OE2" Residue "L GLU 10": "OE1" <-> "OE2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 33": "NH1" <-> "NH2" Residue "L ARG 41": "NH1" <-> "NH2" Residue "L ARG 47": "NH1" <-> "NH2" Residue "L GLU 51": "OE1" <-> "OE2" Residue "L ARG 60": "NH1" <-> "NH2" Residue "L GLU 76": "OE1" <-> "OE2" Residue "L ARG 78": "NH1" <-> "NH2" Residue "L ARG 126": "NH1" <-> "NH2" Residue "M ARG 10": "NH1" <-> "NH2" Residue "M ARG 18": "NH1" <-> "NH2" Residue "M ARG 40": "NH1" <-> "NH2" Residue "M ARG 44": "NH1" <-> "NH2" Residue "M ARG 50": "NH1" <-> "NH2" Residue "M ARG 55": "NH1" <-> "NH2" Residue "M ARG 59": "NH1" <-> "NH2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "N ARG 8": "NH1" <-> "NH2" Residue "N ARG 12": "NH1" <-> "NH2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ARG 22": "NH1" <-> "NH2" Residue "N ARG 46": "NH1" <-> "NH2" Residue "N ARG 63": "NH1" <-> "NH2" Residue "N ARG 64": "NH1" <-> "NH2" Residue "N ARG 69": "NH1" <-> "NH2" Residue "N ARG 71": "NH1" <-> "NH2" Residue "N GLU 82": "OE1" <-> "OE2" Residue "N ARG 96": "NH1" <-> "NH2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "O ARG 10": "NH1" <-> "NH2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 25": "NH1" <-> "NH2" Residue "O GLU 46": "OE1" <-> "OE2" Residue "O GLU 55": "OE1" <-> "OE2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 94": "NH1" <-> "NH2" Residue "O ARG 102": "NH1" <-> "NH2" Residue "O ARG 111": "NH1" <-> "NH2" Residue "P GLU 8": "OE1" <-> "OE2" Residue "P GLU 10": "OE1" <-> "OE2" Residue "P ARG 20": "NH1" <-> "NH2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P GLU 43": "OE1" <-> "OE2" Residue "P ARG 61": "NH1" <-> "NH2" Residue "P GLU 67": "OE1" <-> "OE2" Residue "P GLU 70": "OE1" <-> "OE2" Residue "P ARG 88": "NH1" <-> "NH2" Residue "P ARG 100": "NH1" <-> "NH2" Residue "P ARG 108": "NH1" <-> "NH2" Residue "Q ARG 2": "NH1" <-> "NH2" Residue "Q ARG 5": "NH1" <-> "NH2" Residue "Q ARG 12": "NH1" <-> "NH2" Residue "Q ARG 32": "NH1" <-> "NH2" Residue "Q ARG 47": "NH1" <-> "NH2" Residue "R GLU 16": "OE1" <-> "OE2" Residue "R ARG 21": "NH1" <-> "NH2" Residue "R ARG 68": "NH1" <-> "NH2" Residue "R ARG 78": "NH1" <-> "NH2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R ARG 84": "NH1" <-> "NH2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 88": "NH1" <-> "NH2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "T GLU 5": "OE1" <-> "OE2" Residue "T ARG 6": "NH1" <-> "NH2" Residue "T ARG 73": "NH1" <-> "NH2" Residue "U ARG 5": "NH1" <-> "NH2" Residue "U ARG 6": "NH1" <-> "NH2" Residue "U ARG 21": "NH1" <-> "NH2" Residue "U ARG 85": "NH1" <-> "NH2" Residue "U ARG 93": "NH1" <-> "NH2" Residue "W ARG 16": "NH1" <-> "NH2" Residue "W ARG 73": "NH1" <-> "NH2" Residue "X TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 29": "NH1" <-> "NH2" Residue "Y ARG 47": "NH1" <-> "NH2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Z ARG 10": "NH1" <-> "NH2" Residue "Z ARG 15": "NH1" <-> "NH2" Residue "Z ARG 29": "NH1" <-> "NH2" Residue "Z ARG 30": "NH1" <-> "NH2" Residue "Z ARG 44": "NH1" <-> "NH2" Residue "0 ARG 9": "NH1" <-> "NH2" Residue "0 ARG 15": "NH1" <-> "NH2" Residue "0 ARG 39": "NH1" <-> "NH2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "1 ARG 43": "NH1" <-> "NH2" Residue "2 ARG 3": "NH1" <-> "NH2" Residue "2 ARG 12": "NH1" <-> "NH2" Residue "2 ARG 14": "NH1" <-> "NH2" Residue "2 ARG 19": "NH1" <-> "NH2" Residue "2 ARG 21": "NH1" <-> "NH2" Residue "2 ARG 33": "NH1" <-> "NH2" Residue "2 ARG 41": "NH1" <-> "NH2" Residue "3 ARG 12": "NH1" <-> "NH2" Residue "3 ARG 29": "NH1" <-> "NH2" Residue "3 ARG 39": "NH1" <-> "NH2" Residue "3 ARG 41": "NH1" <-> "NH2" Residue "4 ARG 12": "NH1" <-> "NH2" Residue "4 ARG 24": "NH1" <-> "NH2" Residue "6 ARG 49": "NH1" <-> "NH2" Residue "6 ARG 56": "NH1" <-> "NH2" Residue "b GLU 51": "OE1" <-> "OE2" Residue "b ARG 107": "NH1" <-> "NH2" Residue "b ASP 193": "OD1" <-> "OD2" Residue "b ARG 224": "NH1" <-> "NH2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c ARG 64": "NH1" <-> "NH2" Residue "c ARG 106": "NH1" <-> "NH2" Residue "c ARG 130": "NH1" <-> "NH2" Residue "d GLU 77": "OE1" <-> "OE2" Residue "d GLU 87": "OE1" <-> "OE2" Residue "d GLU 165": "OE1" <-> "OE2" Residue "d ASP 173": "OD1" <-> "OD2" Residue "e ARG 44": "NH1" <-> "NH2" Residue "e GLU 64": "OE1" <-> "OE2" Residue "e GLU 115": "OE1" <-> "OE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 38": "NH1" <-> "NH2" Residue "g ARG 2": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g GLU 128": "OE1" <-> "OE2" Residue "h GLU 57": "OE1" <-> "OE2" Residue "h GLU 90": "OE1" <-> "OE2" Residue "h ARG 113": "NH1" <-> "NH2" Residue "i ARG 123": "NH1" <-> "NH2" Residue "j ARG 7": "NH1" <-> "NH2" Residue "k ARG 12": "NH1" <-> "NH2" Residue "k ARG 55": "NH1" <-> "NH2" Residue "k GLU 93": "OE1" <-> "OE2" Residue "k ARG 97": "NH1" <-> "NH2" Residue "k ARG 126": "NH1" <-> "NH2" Residue "k ARG 127": "NH1" <-> "NH2" Residue "l ARG 35": "NH1" <-> "NH2" Residue "l ARG 53": "NH1" <-> "NH2" Residue "l ARG 55": "NH1" <-> "NH2" Residue "m GLU 65": "OE1" <-> "OE2" Residue "m ARG 70": "NH1" <-> "NH2" Residue "m ARG 89": "NH1" <-> "NH2" Residue "m ARG 108": "NH1" <-> "NH2" Residue "n GLU 9": "OE1" <-> "OE2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 90": "NH1" <-> "NH2" Residue "o ARG 83": "NH1" <-> "NH2" Residue "o ARG 88": "NH1" <-> "NH2" Residue "p ARG 8": "NH1" <-> "NH2" Residue "p ARG 14": "NH1" <-> "NH2" Residue "p ARG 25": "NH1" <-> "NH2" Residue "p ARG 28": "NH1" <-> "NH2" Residue "p ASP 53": "OD1" <-> "OD2" Residue "q GLU 25": "OE1" <-> "OE2" Residue "q GLU 51": "OE1" <-> "OE2" Residue "q GLU 79": "OE1" <-> "OE2" Residue "r ARG 11": "NH1" <-> "NH2" Residue "r GLU 19": "OE1" <-> "OE2" Residue "r ASP 24": "OD1" <-> "OD2" Residue "s ARG 2": "NH1" <-> "NH2" Residue "s GLU 19": "OE1" <-> "OE2" Residue "t GLU 14": "OE1" <-> "OE2" Residue "u GLU 7": "OE1" <-> "OE2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "z GLU 54": "OE1" <-> "OE2" Residue "z GLU 68": "OE1" <-> "OE2" Residue "z ARG 123": "NH1" <-> "NH2" Residue "z ASP 138": "OD1" <-> "OD2" Residue "z ASP 141": "OD1" <-> "OD2" Residue "z GLU 144": "OE1" <-> "OE2" Residue "z ARG 154": "NH1" <-> "NH2" Residue "z ARG 171": "NH1" <-> "NH2" Residue "z ARG 223": "NH1" <-> "NH2" Residue "z ARG 233": "NH1" <-> "NH2" Residue "z GLU 240": "OE1" <-> "OE2" Residue "z ARG 269": "NH1" <-> "NH2" Residue "z ARG 279": "NH1" <-> "NH2" Residue "z ARG 288": "NH1" <-> "NH2" Residue "z ARG 318": "NH1" <-> "NH2" Residue "z GLU 342": "OE1" <-> "OE2" Residue "z ARG 373": "NH1" <-> "NH2" Residue "z PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 377": "NH1" <-> "NH2" Residue "z ARG 381": "NH1" <-> "NH2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153233 Number of models: 1 Model: "" Number of chains: 97 Chain: "A" Number of atoms: 62278 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2900, 62278 Classifications: {'RNA': 2900} Modifications used: {'p5*END': 1, 'rna2p': 7, 'rna2p_pur': 244, 'rna2p_pyr': 114, 'rna3p': 17, 'rna3p_pur': 1423, 'rna3p_pyr': 1095} Link IDs: {'rna2p': 365, 'rna3p': 2534} Chain breaks: 1 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 11 Chain: "B" Number of atoms: 2572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2572 Classifications: {'RNA': 120} Modifications used: {'p5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 6, 'rna3p_pur': 59, 'rna3p_pyr': 49} Link IDs: {'rna2p': 12, 'rna3p': 107} Chain: "C" Number of atoms: 2082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2082 Classifications: {'peptide': 271} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "D" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1557 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 201} Chain: "E" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1544 Classifications: {'peptide': 200} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 194} Chain: "F" Number of atoms: 1410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1410 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "G" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1304 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 8, 'TRANS': 165} Chain: "H" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "I" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1120 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "K" Number of atoms: 938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 938 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "L" Number of atoms: 1035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1035 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 4, 'TRANS': 137} Chain: "M" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "N" Number of atoms: 951 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 951 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 933 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 933 Classifications: {'peptide': 115} Link IDs: {'TRANS': 114} Chain: "R" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 810 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 1, 'TRANS': 100} Chain: "S" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 845 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 2, 'TRANS': 106} Chain: "T" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 730 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 1, 'TRANS': 90} Chain: "U" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 779 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 739 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 4, 'TRANS': 87} Chain: "W" Number of atoms: 572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 572 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "X" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "Y" Number of atoms: 494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 494 Classifications: {'peptide': 60} Link IDs: {'TRANS': 59} Chain: "Z" Number of atoms: 434 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 434 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 2, 'TRANS': 53} Chain: "0" Number of atoms: 434 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 434 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 1, 'TRANS': 53} Chain: "1" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 417 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "2" Number of atoms: 367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 367 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 1, 'TRANS': 43} Chain: "3" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "4" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "5" Number of atoms: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "6" Number of atoms: 522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 522 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "a" Number of atoms: 33028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33028 Classifications: {'RNA': 1539} Modifications used: {'rna2p': 1, 'rna2p_pur': 110, 'rna2p_pyr': 62, 'rna3p': 10, 'rna3p_pur': 758, 'rna3p_pyr': 598} Link IDs: {'rna2p': 173, 'rna3p': 1365} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 8 Chain: "b" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1704 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1624 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "d" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "e" Number of atoms: 1164 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 157, 1156 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 5, 'TRANS': 151} Conformer: "B" Number of residues, atoms: 157, 1156 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 5, 'TRANS': 151} bond proxies already assigned to first conformer: 1160 Chain: "f" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 817 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "h" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "i" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "j" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 786 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 869 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 869 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "l" Number of atoms: 940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 940 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 7, 'TRANS': 113} Chain: "m" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 810 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain: "o" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "p" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "q" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 648 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 535 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "s" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "t" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "u" Number of atoms: 544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 544 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "v" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1644 Classifications: {'RNA': 77} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 5, 'rna2p_pyr': 2, 'rna3p': 3, 'rna3p_pur': 34, 'rna3p_pyr': 32} Link IDs: {'rna2p': 7, 'rna3p': 69} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "w" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1644 Classifications: {'RNA': 77} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 5, 'rna2p_pyr': 4, 'rna3p': 3, 'rna3p_pur': 34, 'rna3p_pyr': 30} Link IDs: {'rna2p': 10, 'rna3p': 66} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "x" Number of atoms: 252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 252 Classifications: {'RNA': 12} Modifications used: {'rna2p_pur': 2, 'rna3p_pur': 3, 'rna3p_pyr': 7} Link IDs: {'rna2p': 1, 'rna3p': 10} Chain: "y" Number of atoms: 1632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1632 Classifications: {'RNA': 76} Modifications used: {'p5*END': 1, 'rna2p': 2, 'rna2p_pur': 6, 'rna2p_pyr': 2, 'rna3p': 7, 'rna3p_pur': 31, 'rna3p_pyr': 28} Link IDs: {'rna2p': 9, 'rna3p': 66} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 4 Chain: "z" Number of atoms: 3031 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3031 Classifications: {'peptide': 393} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 372} Chain: "A" Number of atoms: 421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 412, 421 Unusual residues: {' K': 7, ' MG': 404} Classifications: {'peptide': 1, 'undetermined': 411} Link IDs: {None: 411} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Unusual residues: {' MG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "0" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "3" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "4" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 221 Unusual residues: {' MG': 221} Classifications: {'undetermined': 221} Link IDs: {None: 220} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "i" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "t" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "v" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' K': 1, ' MG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "y" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 15 Unusual residues: {' MG': 4} Classifications: {'peptide': 1, 'undetermined': 4} Link IDs: {None: 4} Chain: "z" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 34 Unusual residues: {' MG': 2, 'GTP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "A" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 83 Classifications: {'water': 83} Link IDs: {None: 82} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "W" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "X" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "0" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "2" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "a" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 46 Classifications: {'water': 46} Link IDs: {None: 45} Chain: "k" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "q" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "s" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Time building chain proxies: 58.75, per 1000 atoms: 0.38 Number of scatterers: 153233 At special positions: 0 Unit cell: (280.24, 270.32, 243.04, 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) K 8 19.00 S 170 16.00 P 4804 15.00 Mg 662 11.99 O 42353 8.00 N 28321 7.00 C 76915 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 57.77 Conformation dependent library (CDL) restraints added in 8.0 seconds 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11602 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: 190 helices and 76 sheets defined 38.1% alpha, 19.0% beta 1315 base pairs and 2395 stacking pairs defined. Time for finding SS restraints: 77.36 Creating SS restraints... Processing helix chain 'C' and resid 9 through 16 removed outlier: 7.605A pdb=" N HIS C 14 " --> pdb=" O PRO C 10 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL C 16 " --> pdb=" O ARG C 12 " (cutoff:3.500A) Processing helix chain 'C' and resid 130 through 135 Proline residue: C 135 - end of helix Processing helix chain 'C' and resid 206 through 214 removed outlier: 3.964A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG C 213 " --> pdb=" O ALA C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.607A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N ASN C 225 " --> pdb=" O GLY C 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 220 through 225' Processing helix chain 'C' and resid 259 through 267 removed outlier: 6.171A pdb=" N ASP C 263 " --> pdb=" O ASN C 259 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N LYS C 264 " --> pdb=" O LYS C 260 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N PHE C 265 " --> pdb=" O ARG C 261 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N VAL C 267 " --> pdb=" O ASP C 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 259 through 267' Processing helix chain 'C' and resid 196 through 201 removed outlier: 4.170A pdb=" N MET C 200 " --> pdb=" O ALA C 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 72 removed outlier: 3.931A pdb=" N ALA D 71 " --> pdb=" O HIS D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.279A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LYS D 105 " --> pdb=" O PHE D 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 98 through 105' Processing helix chain 'D' and resid 120 through 125 Processing helix chain 'D' and resid 39 through 44 Processing helix chain 'E' and resid 24 through 40 removed outlier: 3.557A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 48 through 53 removed outlier: 6.260A pdb=" N THR E 53 " --> pdb=" O ARG E 49 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 4.307A pdb=" N VAL E 113 " --> pdb=" O LEU E 109 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ARG E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 3.665A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS E 139 " --> pdb=" O ALA E 135 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET E 141 " --> pdb=" O LYS E 137 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.554A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA E 161 " --> pdb=" O LEU E 157 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG E 162 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 183 removed outlier: 3.508A pdb=" N LEU E 180 " --> pdb=" O ASP E 176 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE E 183 " --> pdb=" O SER E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 189 through 201 Processing helix chain 'F' and resid 1 through 20 removed outlier: 3.510A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL F 11 " --> pdb=" O TYR F 7 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS F 13 " --> pdb=" O ASP F 9 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N THR F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N PHE F 19 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN F 20 " --> pdb=" O MET F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.557A pdb=" N ASP F 45 " --> pdb=" O GLU F 41 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 41 through 46' Processing helix chain 'F' and resid 47 through 60 Processing helix chain 'F' and resid 92 through 110 removed outlier: 3.571A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE F 103 " --> pdb=" O PHE F 99 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N VAL F 107 " --> pdb=" O ILE F 103 " (cutoff:3.500A) Proline residue: F 108 - end of helix Processing helix chain 'F' and resid 161 through 173 removed outlier: 3.838A pdb=" N ALA F 167 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU F 169 " --> pdb=" O GLY F 165 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 4.402A pdb=" N ILE F 136 " --> pdb=" O GLU F 133 " (cutoff:3.500A) Proline residue: F 138 - end of helix Processing helix chain 'G' and resid 1 through 6 removed outlier: 3.787A pdb=" N LYS G 5 " --> pdb=" O SER G 1 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA G 6 " --> pdb=" O ARG G 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1 through 6' Processing helix chain 'G' and resid 59 through 80 removed outlier: 3.565A pdb=" N THR G 79 " --> pdb=" O VAL G 75 " (cutoff:3.500A) Processing helix chain 'G' and resid 136 through 152 removed outlier: 4.649A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG G 152 " --> pdb=" O ARG G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 28 Processing helix chain 'H' and resid 29 through 34 removed outlier: 3.727A pdb=" N GLY H 34 " --> pdb=" O LEU H 30 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 50 removed outlier: 5.799A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 73 removed outlier: 4.434A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ALA H 63 " --> pdb=" O ALA H 59 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU H 70 " --> pdb=" O ASN H 66 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LYS H 71 " --> pdb=" O ALA H 67 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.831A pdb=" N ILE H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA H 106 " --> pdb=" O ALA H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 removed outlier: 4.122A pdb=" N VAL H 115 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N ARG H 116 " --> pdb=" O LYS H 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 111 through 116' Processing helix chain 'I' and resid 23 through 29 removed outlier: 5.548A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.742A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS I 39 " --> pdb=" O MET I 35 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASN I 42 " --> pdb=" O CYS I 38 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP I 46 " --> pdb=" O ASN I 42 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 83 removed outlier: 3.857A pdb=" N LEU I 78 " --> pdb=" O PRO I 74 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N ALA I 83 " --> pdb=" O LEU I 79 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.750A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.577A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG I 126 " --> pdb=" O GLU I 122 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER I 127 " --> pdb=" O ALA I 123 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ALA I 132 " --> pdb=" O ILE I 128 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG I 133 " --> pdb=" O GLU I 129 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER I 134 " --> pdb=" O GLY I 130 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N MET I 135 " --> pdb=" O THR I 131 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLY I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 removed outlier: 3.541A pdb=" N GLU J 31 " --> pdb=" O ARG J 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 96 Processing helix chain 'J' and resid 97 through 110 removed outlier: 4.415A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N MET J 108 " --> pdb=" O ALA J 104 " (cutoff:3.500A) Proline residue: J 110 - end of helix Processing helix chain 'J' and resid 112 through 123 removed outlier: 3.746A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LEU J 122 " --> pdb=" O MET J 118 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N LYS J 123 " --> pdb=" O PHE J 119 " (cutoff:3.500A) Processing helix chain 'J' and resid 67 through 72 removed outlier: 4.538A pdb=" N LYS J 72 " --> pdb=" O ASN J 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 67 through 72' Processing helix chain 'K' and resid 109 through 119 removed outlier: 5.613A pdb=" N MET K 113 " --> pdb=" O SER K 109 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N LYS K 114 " --> pdb=" O GLU K 110 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ILE K 115 " --> pdb=" O LYS K 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.514A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N SER L 42 " --> pdb=" O GLN L 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 37 through 42' Processing helix chain 'L' and resid 56 through 62 Proline residue: L 62 - end of helix Processing helix chain 'L' and resid 68 through 75 removed outlier: 3.990A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR L 74 " --> pdb=" O LYS L 70 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 68 through 75' Processing helix chain 'L' and resid 78 through 83 removed outlier: 3.861A pdb=" N LEU L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 78 through 83' Processing helix chain 'L' and resid 91 through 99 removed outlier: 5.961A pdb=" N LEU L 95 " --> pdb=" O ASP L 91 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA L 98 " --> pdb=" O THR L 94 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ASN L 99 " --> pdb=" O LEU L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 removed outlier: 3.589A pdb=" N ALA L 134 " --> pdb=" O GLY L 130 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 Processing helix chain 'M' and resid 109 through 125 removed outlier: 4.083A pdb=" N GLU M 115 " --> pdb=" O GLU M 111 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA M 116 " --> pdb=" O LEU M 112 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU M 119 " --> pdb=" O GLU M 115 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA M 122 " --> pdb=" O LYS M 118 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYS M 123 " --> pdb=" O LEU M 119 " (cutoff:3.500A) Proline residue: M 125 - end of helix Processing helix chain 'N' and resid 13 through 32 removed outlier: 3.515A pdb=" N PHE N 21 " --> pdb=" O ARG N 17 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY N 26 " --> pdb=" O ARG N 22 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG N 30 " --> pdb=" O GLY N 26 " (cutoff:3.500A) Processing helix chain 'N' and resid 38 through 58 removed outlier: 3.519A pdb=" N ARG N 45 " --> pdb=" O ALA N 41 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.682A pdb=" N LYS N 56 " --> pdb=" O ILE N 52 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N THR N 57 " --> pdb=" O THR N 53 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ASP N 58 " --> pdb=" O LEU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 59 through 71 removed outlier: 4.407A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG N 71 " --> pdb=" O PHE N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 82 removed outlier: 4.271A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 89 removed outlier: 4.211A pdb=" N ALA N 88 " --> pdb=" O GLY N 84 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N SER N 89 " --> pdb=" O PRO N 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 22 removed outlier: 3.974A pdb=" N ALA O 6 " --> pdb=" O ASP O 2 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU O 21 " --> pdb=" O LYS O 17 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.144A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.716A pdb=" N ALA O 73 " --> pdb=" O ASP O 69 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU O 84 " --> pdb=" O GLU O 80 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.558A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 13 removed outlier: 3.703A pdb=" N LEU P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N LYS P 13 " --> pdb=" O GLN P 9 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.751A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N THR P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 96 through 103' Processing helix chain 'Q' and resid 5 through 21 removed outlier: 3.810A pdb=" N ALA Q 9 " --> pdb=" O ARG Q 5 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG Q 10 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 3.709A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 31 through 36 removed outlier: 4.026A pdb=" N GLN Q 36 " --> pdb=" O ARG Q 32 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 72 removed outlier: 3.904A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLN Q 51 " --> pdb=" O ARG Q 47 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LYS Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG Q 54 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN Q 71 " --> pdb=" O ALA Q 67 " (cutoff:3.500A) Processing helix chain 'Q' and resid 74 through 86 Processing helix chain 'Q' and resid 90 through 100 Processing helix chain 'Q' and resid 101 through 115 removed outlier: 4.685A pdb=" N ALA Q 115 " --> pdb=" O LYS Q 111 " (cutoff:3.500A) Processing helix chain 'S' and resid 13 through 25 removed outlier: 3.590A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL S 20 " --> pdb=" O LYS S 16 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP S 22 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 removed outlier: 3.562A pdb=" N ASP S 34 " --> pdb=" O SER S 30 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 3.813A pdb=" N VAL S 45 " --> pdb=" O LYS S 41 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA S 56 " --> pdb=" O GLU S 52 " (cutoff:3.500A) Processing helix chain 'T' and resid 4 through 11 removed outlier: 6.422A pdb=" N LEU T 8 " --> pdb=" O GLU T 4 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL T 10 " --> pdb=" O ARG T 6 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU T 11 " --> pdb=" O LEU T 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 4 through 11' Processing helix chain 'T' and resid 17 through 26 removed outlier: 3.564A pdb=" N GLU T 25 " --> pdb=" O SER T 21 " (cutoff:3.500A) Processing helix chain 'T' and resid 39 through 50 Processing helix chain 'U' and resid 65 through 70 removed outlier: 3.795A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ALA U 70 " --> pdb=" O VAL U 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 65 through 70' Processing helix chain 'V' and resid 13 through 24 removed outlier: 3.962A pdb=" N ALA V 23 " --> pdb=" O ARG V 19 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 53 removed outlier: 3.931A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N LYS V 53 " --> pdb=" O ASN V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 59 removed outlier: 4.084A pdb=" N SER V 58 " --> pdb=" O ALA V 54 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 62 removed outlier: 3.765A pdb=" N ARG X 56 " --> pdb=" O ALA X 52 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLY X 62 " --> pdb=" O ILE X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 63 through 74 removed outlier: 3.657A pdb=" N GLY X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1 through 8 removed outlier: 3.660A pdb=" N ARG Y 7 " --> pdb=" O ALA Y 3 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLU Y 8 " --> pdb=" O LYS Y 4 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 35 removed outlier: 3.634A pdb=" N LEU Y 14 " --> pdb=" O SER Y 10 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN Y 15 " --> pdb=" O VAL Y 11 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N THR Y 16 " --> pdb=" O GLU Y 12 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU Y 17 " --> pdb=" O GLU Y 13 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N GLU Y 24 " --> pdb=" O ASN Y 20 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N GLN Y 25 " --> pdb=" O LEU Y 21 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N PHE Y 26 " --> pdb=" O LEU Y 22 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ASN Y 27 " --> pdb=" O ARG Y 23 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY Y 35 " --> pdb=" O GLN Y 31 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 59 removed outlier: 4.118A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ASN Y 58 " --> pdb=" O LYS Y 54 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N GLU Y 59 " --> pdb=" O THR Y 55 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 27 Processing helix chain 'Z' and resid 40 through 51 removed outlier: 3.566A pdb=" N VAL Z 50 " --> pdb=" O MET Z 46 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 18 removed outlier: 4.871A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 16 Processing helix chain '2' and resid 17 through 25 removed outlier: 4.167A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N LYS 2 25 " --> pdb=" O ARG 2 21 " (cutoff:3.500A) Processing helix chain '2' and resid 26 through 38 Processing helix chain '3' and resid 6 through 13 removed outlier: 3.543A pdb=" N ARG 3 12 " --> pdb=" O GLY 3 8 " (cutoff:3.500A) Processing helix chain '3' and resid 31 through 36 removed outlier: 4.495A pdb=" N LYS 3 35 " --> pdb=" O ILE 3 31 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ALA 3 36 " --> pdb=" O LEU 3 32 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 31 through 36' Processing helix chain '3' and resid 37 through 45 removed outlier: 3.591A pdb=" N HIS 3 42 " --> pdb=" O LYS 3 38 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG 3 44 " --> pdb=" O LYS 3 40 " (cutoff:3.500A) Proline residue: 3 45 - end of helix Processing helix chain '3' and resid 50 through 62 removed outlier: 4.771A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N LEU 3 56 " --> pdb=" O GLY 3 52 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL 3 57 " --> pdb=" O ASP 3 53 " (cutoff:3.500A) Proline residue: 3 62 - end of helix Processing helix chain '5' and resid 3 through 21 removed outlier: 3.592A pdb=" N ILE 5 11 " --> pdb=" O ASP 5 7 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER 5 16 " --> pdb=" O VAL 5 12 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 5 17 " --> pdb=" O ALA 5 13 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL 5 18 " --> pdb=" O GLU 5 14 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS 5 20 " --> pdb=" O SER 5 16 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY 5 21 " --> pdb=" O GLU 5 17 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 48 removed outlier: 3.753A pdb=" N LYS 5 37 " --> pdb=" O VAL 5 33 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET 5 38 " --> pdb=" O THR 5 34 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N THR 5 39 " --> pdb=" O VAL 5 35 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU 5 40 " --> pdb=" O ASP 5 36 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N ARG 5 42 " --> pdb=" O MET 5 38 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ALA 5 44 " --> pdb=" O GLU 5 40 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLY 5 45 " --> pdb=" O LEU 5 41 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 71 removed outlier: 4.264A pdb=" N GLY 5 66 " --> pdb=" O ARG 5 62 " (cutoff:3.500A) Proline residue: 5 68 - end of helix removed outlier: 3.814A pdb=" N CYS 5 71 " --> pdb=" O THR 5 67 " (cutoff:3.500A) Processing helix chain '5' and resid 73 through 79 removed outlier: 4.244A pdb=" N VAL 5 77 " --> pdb=" O LYS 5 73 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLY 5 78 " --> pdb=" O ASP 5 74 " (cutoff:3.500A) Proline residue: 5 79 - end of helix No H-bonds generated for 'chain '5' and resid 73 through 79' Processing helix chain '5' and resid 94 through 106 removed outlier: 3.729A pdb=" N GLU 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N PHE 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALA 5 100 " --> pdb=" O PHE 5 96 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ALA 5 104 " --> pdb=" O ALA 5 100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N PHE 5 106 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 114 removed outlier: 6.609A pdb=" N ALA 5 112 " --> pdb=" O LYS 5 109 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 5 114 " --> pdb=" O ALA 5 111 " (cutoff:3.500A) Processing helix chain '6' and resid 43 through 53 removed outlier: 4.129A pdb=" N GLN 6 48 " --> pdb=" O PHE 6 44 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA 6 52 " --> pdb=" O GLN 6 48 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR 6 53 " --> pdb=" O ARG 6 49 " (cutoff:3.500A) Processing helix chain '6' and resid 55 through 65 removed outlier: 4.121A pdb=" N ARG 6 59 " --> pdb=" O GLY 6 55 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG 6 63 " --> pdb=" O ARG 6 59 " (cutoff:3.500A) Processing helix chain 'b' and resid 41 through 63 Proline residue: b 47 - end of helix removed outlier: 3.610A pdb=" N SER b 61 " --> pdb=" O ASN b 57 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 4.793A pdb=" N SER b 76 " --> pdb=" O LYS b 72 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU b 77 " --> pdb=" O ARG b 73 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ALA b 78 " --> pdb=" O ALA b 74 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP b 87 " --> pdb=" O ALA b 83 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 122 removed outlier: 3.508A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLN b 108 " --> pdb=" O LYS b 104 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N SER b 109 " --> pdb=" O THR b 105 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N THR b 118 " --> pdb=" O LYS b 114 " (cutoff:3.500A) Processing helix chain 'b' and resid 129 through 147 removed outlier: 3.755A pdb=" N SER b 146 " --> pdb=" O LYS b 142 " (cutoff:3.500A) Processing helix chain 'b' and resid 168 through 179 removed outlier: 3.854A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.566A pdb=" N VAL b 209 " --> pdb=" O ALA b 205 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY b 223 " --> pdb=" O THR b 219 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ARG b 224 " --> pdb=" O VAL b 220 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 11 removed outlier: 4.001A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU c 11 " --> pdb=" O ASN c 7 " (cutoff:3.500A) Processing helix chain 'c' and resid 27 through 47 removed outlier: 3.547A pdb=" N LEU c 42 " --> pdb=" O VAL c 38 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA c 47 " --> pdb=" O THR c 43 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 removed outlier: 4.009A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 95 removed outlier: 3.910A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS c 88 " --> pdb=" O GLU c 84 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA c 91 " --> pdb=" O ARG c 87 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASP c 92 " --> pdb=" O LYS c 88 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ALA c 94 " --> pdb=" O VAL c 90 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLY c 95 " --> pdb=" O ALA c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 removed outlier: 3.725A pdb=" N ARG c 125 " --> pdb=" O SER c 121 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ARG c 126 " --> pdb=" O GLN c 122 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 144 removed outlier: 3.547A pdb=" N ALA c 132 " --> pdb=" O MET c 128 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG c 135 " --> pdb=" O ARG c 131 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ALA c 136 " --> pdb=" O ALA c 132 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASN c 139 " --> pdb=" O ARG c 135 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LEU c 143 " --> pdb=" O ASN c 139 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY c 144 " --> pdb=" O ALA c 140 " (cutoff:3.500A) Processing helix chain 'd' and resid 6 through 15 removed outlier: 4.191A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER d 11 " --> pdb=" O LYS d 7 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG d 12 " --> pdb=" O LEU d 8 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU d 14 " --> pdb=" O LEU d 10 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 65 removed outlier: 3.660A pdb=" N TYR d 64 " --> pdb=" O VAL d 60 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 82 removed outlier: 5.282A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.682A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG d 96 " --> pdb=" O LEU d 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 105 Processing helix chain 'd' and resid 109 through 120 removed outlier: 4.457A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 4.001A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ALA d 156 " --> pdb=" O SER d 152 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ALA d 157 " --> pdb=" O ARG d 153 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU d 159 " --> pdb=" O LYS d 155 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA d 161 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU d 162 " --> pdb=" O LEU d 158 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN d 163 " --> pdb=" O GLU d 159 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 191 removed outlier: 3.866A pdb=" N LEU d 190 " --> pdb=" O GLU d 186 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N SER d 191 " --> pdb=" O ARG d 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 186 through 191' Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.916A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL d 200 " --> pdb=" O GLU d 196 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR d 203 " --> pdb=" O ILE d 199 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 3.678A pdb=" N GLU e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG e 68 " --> pdb=" O GLU e 64 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.446A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU e 114 " --> pdb=" O MET e 110 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ALA e 117 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 146 removed outlier: 3.658A pdb=" N VAL e 136 " --> pdb=" O PRO e 132 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 157 removed outlier: 3.677A pdb=" N ALA e 154 " --> pdb=" O GLU e 150 " (cutoff:3.500A) Processing helix chain 'e' and resid 159 through 165 Processing helix chain 'f' and resid 11 through 19 removed outlier: 3.807A pdb=" N SER f 15 " --> pdb=" O HIS f 11 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N GLU f 16 " --> pdb=" O PRO f 12 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) Proline residue: f 19 - end of helix Processing helix chain 'f' and resid 20 through 31 removed outlier: 3.545A pdb=" N ARG f 24 " --> pdb=" O GLY f 20 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA f 28 " --> pdb=" O ARG f 24 " (cutoff:3.500A) Processing helix chain 'f' and resid 67 through 82 removed outlier: 3.703A pdb=" N ASP f 72 " --> pdb=" O GLN f 68 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ARG f 79 " --> pdb=" O GLU f 75 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N ASP f 82 " --> pdb=" O PHE f 78 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 30 removed outlier: 5.895A pdb=" N ALA g 23 " --> pdb=" O SER g 19 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASN g 27 " --> pdb=" O ALA g 23 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 Processing helix chain 'g' and resid 56 through 69 removed outlier: 4.229A pdb=" N ALA g 60 " --> pdb=" O SER g 56 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ALA g 64 " --> pdb=" O ALA g 60 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 4.000A pdb=" N ASN g 96 " --> pdb=" O PRO g 92 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N GLY g 111 " --> pdb=" O ALA g 107 " (cutoff:3.500A) Processing helix chain 'g' and resid 114 through 129 Processing helix chain 'g' and resid 131 through 148 removed outlier: 3.635A pdb=" N LYS g 135 " --> pdb=" O GLY g 131 " (cutoff:3.500A) Processing helix chain 'h' and resid 4 through 20 removed outlier: 3.620A pdb=" N ASP h 8 " --> pdb=" O ASP h 4 " (cutoff:3.500A) Processing helix chain 'h' and resid 29 through 43 removed outlier: 3.607A pdb=" N VAL h 33 " --> pdb=" O SER h 29 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL h 38 " --> pdb=" O ALA h 34 " (cutoff:3.500A) Processing helix chain 'h' and resid 111 through 119 removed outlier: 3.614A pdb=" N ARG h 116 " --> pdb=" O ASP h 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLN h 117 " --> pdb=" O ARG h 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 39 removed outlier: 3.570A pdb=" N PHE i 38 " --> pdb=" O LEU i 34 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLY i 39 " --> pdb=" O GLU i 35 " (cutoff:3.500A) Processing helix chain 'i' and resid 44 through 55 removed outlier: 4.627A pdb=" N ARG i 48 " --> pdb=" O ARG i 44 " (cutoff:3.500A) Proline residue: i 50 - end of helix removed outlier: 4.850A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 86 removed outlier: 3.853A pdb=" N GLN i 74 " --> pdb=" O GLY i 70 " (cutoff:3.500A) Processing helix chain 'i' and resid 90 through 101 removed outlier: 3.886A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS i 99 " --> pdb=" O SER i 95 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA i 100 " --> pdb=" O GLU i 96 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY i 101 " --> pdb=" O LEU i 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 31 removed outlier: 4.404A pdb=" N ASP j 19 " --> pdb=" O HIS j 15 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA j 21 " --> pdb=" O LEU j 17 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL j 26 " --> pdb=" O THR j 22 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA j 29 " --> pdb=" O ILE j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 3.546A pdb=" N ALA j 86 " --> pdb=" O LYS j 82 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET j 88 " --> pdb=" O VAL j 84 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 3.945A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 58 removed outlier: 4.094A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N THR k 58 " --> pdb=" O SER k 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 53 through 58' Processing helix chain 'k' and resid 59 through 74 removed outlier: 3.680A pdb=" N GLN k 63 " --> pdb=" O PRO k 59 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N VAL k 73 " --> pdb=" O CYS k 69 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LYS k 74 " --> pdb=" O ALA k 70 " (cutoff:3.500A) Processing helix chain 'k' and resid 92 through 103 removed outlier: 3.683A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 Proline residue: l 10 - end of helix Processing helix chain 'l' and resid 112 through 117 removed outlier: 5.245A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) Processing helix chain 'm' and resid 13 through 20 removed outlier: 4.502A pdb=" N THR m 19 " --> pdb=" O VAL m 15 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 removed outlier: 3.516A pdb=" N ALA m 31 " --> pdb=" O THR m 27 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU m 33 " --> pdb=" O SER m 29 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA m 35 " --> pdb=" O ALA m 31 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 48 removed outlier: 5.484A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 63 removed outlier: 3.668A pdb=" N ASP m 53 " --> pdb=" O GLU m 49 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N THR m 54 " --> pdb=" O GLY m 50 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU m 55 " --> pdb=" O GLN m 51 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG m 56 " --> pdb=" O ILE m 52 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASP m 57 " --> pdb=" O ASP m 53 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU m 58 " --> pdb=" O THR m 54 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS m 61 " --> pdb=" O ASP m 57 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N VAL m 63 " --> pdb=" O VAL m 59 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 83 removed outlier: 3.912A pdb=" N ARG m 70 " --> pdb=" O GLY m 66 " (cutoff:3.500A) Processing helix chain 'm' and resid 84 through 93 Processing helix chain 'm' and resid 105 through 110 Processing helix chain 'n' and resid 2 through 23 removed outlier: 3.512A pdb=" N GLU n 9 " --> pdb=" O MET n 5 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL n 10 " --> pdb=" O LYS n 6 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LYS n 11 " --> pdb=" O ALA n 7 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ALA n 21 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N LYS n 22 " --> pdb=" O LYS n 18 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 51 removed outlier: 4.007A pdb=" N TRP n 42 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLN n 49 " --> pdb=" O VAL n 45 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N THR n 50 " --> pdb=" O LEU n 46 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU n 51 " --> pdb=" O LYS n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.418A pdb=" N GLN n 60 " --> pdb=" O SER n 56 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N ARG n 61 " --> pdb=" O PRO n 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 56 through 61' Processing helix chain 'n' and resid 80 through 91 removed outlier: 3.690A pdb=" N ARG n 85 " --> pdb=" O ARG n 81 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ARG n 90 " --> pdb=" O GLU n 86 " (cutoff:3.500A) Processing helix chain 'n' and resid 25 through 31 removed outlier: 4.095A pdb=" N SER n 31 " --> pdb=" O LEU n 26 " (cutoff:3.500A) Processing helix chain 'o' and resid 3 through 14 removed outlier: 3.917A pdb=" N GLU o 13 " --> pdb=" O LYS o 9 " (cutoff:3.500A) Processing helix chain 'o' and resid 23 through 43 removed outlier: 3.567A pdb=" N ALA o 29 " --> pdb=" O GLU o 25 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 73 removed outlier: 3.795A pdb=" N ARG o 52 " --> pdb=" O ASP o 48 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY o 54 " --> pdb=" O HIS o 50 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG o 71 " --> pdb=" O ASP o 67 " (cutoff:3.500A) Processing helix chain 'o' and resid 74 through 85 removed outlier: 3.532A pdb=" N GLU o 82 " --> pdb=" O THR o 78 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG o 83 " --> pdb=" O GLN o 79 " (cutoff:3.500A) Processing helix chain 'p' and resid 53 through 64 removed outlier: 3.618A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 79 removed outlier: 3.783A pdb=" N ALA p 73 " --> pdb=" O ASP p 69 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN p 79 " --> pdb=" O ILE p 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 24 through 33 removed outlier: 4.825A pdb=" N LEU r 28 " --> pdb=" O ASP r 24 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.670A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) Processing helix chain 'r' and resid 47 through 65 removed outlier: 3.656A pdb=" N ARG r 52 " --> pdb=" O ALA r 48 " (cutoff:3.500A) Processing helix chain 's' and resid 11 through 25 Processing helix chain 's' and resid 69 through 75 removed outlier: 4.505A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA s 74 " --> pdb=" O LEU s 70 " (cutoff:3.500A) Proline residue: s 75 - end of helix No H-bonds generated for 'chain 's' and resid 69 through 75' Processing helix chain 't' and resid 7 through 39 removed outlier: 3.575A pdb=" N ILE t 11 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG t 23 " --> pdb=" O HIS t 19 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL t 34 " --> pdb=" O PHE t 30 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA t 37 " --> pdb=" O LYS t 33 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU t 39 " --> pdb=" O TYR t 35 " (cutoff:3.500A) Processing helix chain 't' and resid 44 through 62 Proline residue: t 55 - end of helix removed outlier: 3.692A pdb=" N ASP t 58 " --> pdb=" O GLN t 54 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 85 removed outlier: 3.781A pdb=" N ALA t 71 " --> pdb=" O HIS t 67 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU t 78 " --> pdb=" O HIS t 74 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN t 81 " --> pdb=" O ASN t 77 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 29 removed outlier: 4.029A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N CYS u 22 " --> pdb=" O PHE u 18 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU u 23 " --> pdb=" O LYS u 19 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N LYS u 24 " --> pdb=" O ARG u 20 " (cutoff:3.500A) removed outlier: 9.573A pdb=" N ALA u 25 " --> pdb=" O SER u 21 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N GLY u 26 " --> pdb=" O CYS u 22 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N VAL u 27 " --> pdb=" O GLU u 23 " (cutoff:3.500A) Processing helix chain 'u' and resid 36 through 61 Proline residue: u 40 - end of helix removed outlier: 3.593A pdb=" N LYS u 45 " --> pdb=" O THR u 41 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ARG u 54 " --> pdb=" O SER u 50 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N HIS u 55 " --> pdb=" O ALA u 51 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LEU u 59 " --> pdb=" O HIS u 55 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ALA u 60 " --> pdb=" O ALA u 56 " (cutoff:3.500A) Processing helix chain 'z' and resid 23 through 39 removed outlier: 5.787A pdb=" N LEU z 27 " --> pdb=" O GLY z 23 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS z 37 " --> pdb=" O THR z 33 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N THR z 38 " --> pdb=" O VAL z 34 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N TYR z 39 " --> pdb=" O LEU z 35 " (cutoff:3.500A) Processing helix chain 'z' and resid 45 through 51 removed outlier: 3.994A pdb=" N ILE z 49 " --> pdb=" O ALA z 45 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASP z 50 " --> pdb=" O PHE z 46 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ASN z 51 " --> pdb=" O ASN z 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 45 through 51' Processing helix chain 'z' and resid 52 through 59 removed outlier: 3.883A pdb=" N LYS z 56 " --> pdb=" O ALA z 52 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ARG z 58 " --> pdb=" O GLU z 54 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLY z 59 " --> pdb=" O GLU z 55 " (cutoff:3.500A) Processing helix chain 'z' and resid 87 through 99 removed outlier: 3.528A pdb=" N MET z 91 " --> pdb=" O TYR z 87 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR z 93 " --> pdb=" O LYS z 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY z 94 " --> pdb=" O ASN z 90 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN z 97 " --> pdb=" O THR z 93 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N MET z 98 " --> pdb=" O GLY z 94 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N ASP z 99 " --> pdb=" O ALA z 95 " (cutoff:3.500A) Processing helix chain 'z' and resid 112 through 126 removed outlier: 3.665A pdb=" N ARG z 116 " --> pdb=" O MET z 112 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE z 119 " --> pdb=" O THR z 115 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG z 123 " --> pdb=" O ILE z 119 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLN z 124 " --> pdb=" O LEU z 120 " (cutoff:3.500A) Processing helix chain 'z' and resid 136 through 141 removed outlier: 6.142A pdb=" N VAL z 140 " --> pdb=" O LYS z 136 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N ASP z 141 " --> pdb=" O CYS z 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 136 through 141' Processing helix chain 'z' and resid 142 through 161 removed outlier: 3.785A pdb=" N LEU z 146 " --> pdb=" O ASP z 142 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU z 147 " --> pdb=" O GLU z 143 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL z 149 " --> pdb=" O LEU z 145 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU z 150 " --> pdb=" O LEU z 146 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET z 151 " --> pdb=" O GLU z 147 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU z 152 " --> pdb=" O LEU z 148 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG z 154 " --> pdb=" O GLU z 150 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU z 155 " --> pdb=" O MET z 151 " (cutoff:3.500A) Processing helix chain 'z' and resid 173 through 180 removed outlier: 4.044A pdb=" N ALA z 177 " --> pdb=" O SER z 173 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU z 179 " --> pdb=" O LEU z 175 " (cutoff:3.500A) Processing helix chain 'z' and resid 181 through 198 removed outlier: 3.531A pdb=" N ALA z 186 " --> pdb=" O ALA z 182 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYS z 187 " --> pdb=" O GLU z 183 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE z 188 " --> pdb=" O TRP z 184 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU z 191 " --> pdb=" O LYS z 187 " (cutoff:3.500A) Processing helix chain 'z' and resid 282 through 287 removed outlier: 3.772A pdb=" N ILE z 286 " --> pdb=" O LYS z 282 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLU z 287 " --> pdb=" O ARG z 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 282 through 287' Processing sheet with id= 1, first strand: chain 'C' and resid 32 through 35 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'C' and resid 79 through 82 removed outlier: 3.626A pdb=" N ARG C 79 " --> pdb=" O LEU C 92 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'C' and resid 137 through 141 removed outlier: 4.300A pdb=" N SER C 138 " --> pdb=" O ILE C 163 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ARG C 181 " --> pdb=" O LEU C 173 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLU C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'C' and resid 90 through 95 removed outlier: 3.998A pdb=" N GLU C 99 " --> pdb=" O TYR C 95 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'D' and resid 11 through 16 removed outlier: 3.957A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N VAL D 26 " --> pdb=" O VAL D 9 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N SER D 199 " --> pdb=" O LYS D 8 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N ASP D 200 " --> pdb=" O THR D 112 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N THR D 112 " --> pdb=" O ASP D 200 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU D 168 " --> pdb=" O SER D 113 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'D' and resid 79 through 84 removed outlier: 6.572A pdb=" N ARG D 46 " --> pdb=" O LEU D 84 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN D 94 " --> pdb=" O VAL D 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'D' and resid 179 through 182 removed outlier: 3.608A pdb=" N ARG D 179 " --> pdb=" O LEU D 188 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 24 through 28 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'E' and resid 117 through 120 removed outlier: 5.529A pdb=" N ARG E 117 " --> pdb=" O ASP E 184 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'F' and resid 64 through 68 removed outlier: 3.593A pdb=" N GLY F 85 " --> pdb=" O THR F 67 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N GLY F 38 " --> pdb=" O GLY F 150 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N GLY F 150 " --> pdb=" O GLY F 38 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THR F 157 " --> pdb=" O GLY F 125 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N GLY F 125 " --> pdb=" O THR F 157 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'G' and resid 14 through 18 removed outlier: 4.056A pdb=" N GLY G 27 " --> pdb=" O GLY G 30 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY G 30 " --> pdb=" O GLY G 27 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'G' and resid 40 through 44 Processing sheet with id= 13, first strand: chain 'G' and resid 93 through 97 Processing sheet with id= 14, first strand: chain 'G' and resid 120 through 124 removed outlier: 3.690A pdb=" N VAL G 131 " --> pdb=" O GLU G 123 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU G 88 " --> pdb=" O THR G 128 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 3 through 6 removed outlier: 7.361A pdb=" N LYS H 35 " --> pdb=" O LEU H 6 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 76 through 81 removed outlier: 6.432A pdb=" N GLU H 76 " --> pdb=" O LYS H 141 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA H 140 " --> pdb=" O PHE H 132 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE H 132 " --> pdb=" O ALA H 140 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'I' and resid 54 through 58 No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'J' and resid 74 through 78 removed outlier: 3.682A pdb=" N ALA J 87 " --> pdb=" O TYR J 74 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY J 83 " --> pdb=" O THR J 78 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'K' and resid 6 through 9 removed outlier: 4.065A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'K' and resid 63 through 66 removed outlier: 4.827A pdb=" N LYS K 66 " --> pdb=" O GLY K 81 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N GLY K 81 " --> pdb=" O LYS K 66 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'K' and resid 68 through 71 removed outlier: 3.932A pdb=" N SER K 75 " --> pdb=" O ARG K 71 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'M' and resid 37 through 40 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.703A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS M 100 " --> pdb=" O ALA M 35 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'M' and resid 30 through 36 removed outlier: 7.037A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'N' and resid 33 through 37 removed outlier: 5.799A pdb=" N ALA N 108 " --> pdb=" O PHE N 102 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N PHE N 102 " --> pdb=" O ALA N 108 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'O' and resid 49 through 52 removed outlier: 3.582A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'P' and resid 37 through 44 removed outlier: 6.438A pdb=" N THR P 24 " --> pdb=" O LYS P 86 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER P 82 " --> pdb=" O LYS P 28 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'P' and resid 48 through 52 removed outlier: 3.551A pdb=" N ALA P 48 " --> pdb=" O THR P 59 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ARG P 52 " --> pdb=" O HIS P 55 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N HIS P 55 " --> pdb=" O ARG P 52 " (cutoff:3.500A) removed outlier: 7.872A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'R' and resid 11 through 15 Processing sheet with id= 30, first strand: chain 'R' and resid 18 through 21 removed outlier: 4.337A pdb=" N GLN R 18 " --> pdb=" O ILE R 98 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N LYS R 60 " --> pdb=" O THR R 99 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU R 31 " --> pdb=" O VAL R 63 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'R' and resid 65 through 68 Processing sheet with id= 32, first strand: chain 'R' and resid 71 through 78 removed outlier: 4.437A pdb=" N TYR R 83 " --> pdb=" O ARG R 78 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'S' and resid 2 through 8 removed outlier: 4.572A pdb=" N THR S 3 " --> pdb=" O VAL S 107 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL S 107 " --> pdb=" O THR S 3 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL S 106 " --> pdb=" O THR S 72 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'S' and resid 73 through 79 removed outlier: 3.674A pdb=" N LYS S 73 " --> pdb=" O VAL S 106 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N VAL S 106 " --> pdb=" O LYS S 73 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N THR S 100 " --> pdb=" O GLY S 79 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'S' and resid 80 through 88 removed outlier: 4.265A pdb=" N THR S 100 " --> pdb=" O PRO S 80 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARG S 92 " --> pdb=" O ARG S 88 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'T' and resid 12 through 15 removed outlier: 5.552A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N ASN T 28 " --> pdb=" O LEU T 87 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LYS T 66 " --> pdb=" O ARG T 77 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ASP T 79 " --> pdb=" O LYS T 64 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N LYS T 64 " --> pdb=" O ASP T 79 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LYS T 81 " --> pdb=" O VAL T 62 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL T 62 " --> pdb=" O LYS T 81 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ALA T 83 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N THR T 60 " --> pdb=" O ALA T 83 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N VAL T 85 " --> pdb=" O VAL T 58 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL T 58 " --> pdb=" O VAL T 85 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'U' and resid 39 through 44 removed outlier: 4.745A pdb=" N ASN U 39 " --> pdb=" O ALA U 62 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'U' and resid 82 through 86 removed outlier: 3.572A pdb=" N PHE U 94 " --> pdb=" O GLY U 83 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'V' and resid 69 through 72 removed outlier: 3.741A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'W' and resid 25 through 28 removed outlier: 4.619A pdb=" N GLU W 25 " --> pdb=" O VAL W 63 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ILE W 78 " --> pdb=" O GLY W 44 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'W' and resid 47 through 50 removed outlier: 3.510A pdb=" N PHE W 56 " --> pdb=" O GLY W 48 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR W 54 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'X' and resid 11 through 18 removed outlier: 3.560A pdb=" N VAL X 12 " --> pdb=" O PHE X 28 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'X' and resid 34 through 40 Processing sheet with id= 44, first strand: chain 'Z' and resid 33 through 38 removed outlier: 4.540A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLN Z 8 " --> pdb=" O HIS Z 33 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N LYS Z 5 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain '0' and resid 28 through 31 removed outlier: 3.598A pdb=" N HIS 0 37 " --> pdb=" O SER 0 28 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU 0 35 " --> pdb=" O ASP 0 30 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain '1' and resid 19 through 24 removed outlier: 3.552A pdb=" N LEU 1 35 " --> pdb=" O TYR 1 48 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain '3' and resid 21 through 24 removed outlier: 5.770A pdb=" N PHE 3 21 " --> pdb=" O VAL 3 49 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain '4' and resid 13 through 19 removed outlier: 8.690A pdb=" N ASN 4 13 " --> pdb=" O SER 4 28 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER 4 28 " --> pdb=" O ASN 4 13 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain '6' and resid 11 through 16 removed outlier: 3.768A pdb=" N CYS 6 16 " --> pdb=" O ASN 6 20 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ASN 6 20 " --> pdb=" O CYS 6 16 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'b' and resid 30 through 33 removed outlier: 4.174A pdb=" N VAL b 37 " --> pdb=" O ALA b 33 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'b' and resid 88 through 91 removed outlier: 3.595A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'c' and resid 53 through 58 removed outlier: 3.874A pdb=" N ARG c 53 " --> pdb=" O HIS c 68 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE c 63 " --> pdb=" O PRO c 97 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ILE c 67 " --> pdb=" O ASN c 101 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'c' and resid 146 through 154 removed outlier: 6.094A pdb=" N PHE c 202 " --> pdb=" O GLY c 147 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'd' and resid 139 through 143 removed outlier: 3.766A pdb=" N VAL d 142 " --> pdb=" O GLY d 179 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 8.591A pdb=" N TRP d 169 " --> pdb=" O LYS d 182 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'e' and resid 11 through 15 removed outlier: 4.167A pdb=" N GLN e 11 " --> pdb=" O GLY e 39 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU e 35 " --> pdb=" O ILE e 15 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'e' and resid 82 through 87 removed outlier: 7.691A pdb=" N HIS e 82 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY e 86 " --> pdb=" O VAL e 93 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N VAL e 93 " --> pdb=" O GLY e 86 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N TYR e 127 " --> pdb=" O ARG e 92 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL e 122 " --> pdb=" O GLY e 103 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'e' and resid 31 through 39 removed outlier: 4.490A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'f' and resid 38 through 43 removed outlier: 4.266A pdb=" N ASN f 63 " --> pdb=" O ARG f 38 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N TYR f 59 " --> pdb=" O TRP f 42 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N THR f 92 " --> pdb=" O HIS f 3 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET f 90 " --> pdb=" O GLU f 5 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'f' and resid 44 through 47 removed outlier: 6.284A pdb=" N LEU f 47 " --> pdb=" O HIS f 55 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'g' and resid 72 through 76 removed outlier: 3.655A pdb=" N VAL g 86 " --> pdb=" O LYS g 75 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'h' and resid 22 through 28 removed outlier: 6.172A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER h 28 " --> pdb=" O PRO h 56 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ASP h 47 " --> pdb=" O THR h 61 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'h' and resid 73 through 76 removed outlier: 4.193A pdb=" N SER h 73 " --> pdb=" O ALA h 129 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL h 102 " --> pdb=" O ILE h 125 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.598A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS i 67 " --> pdb=" O ALA i 15 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG i 17 " --> pdb=" O THR i 65 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N LYS i 26 " --> pdb=" O LEU i 60 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'j' and resid 44 through 52 removed outlier: 3.830A pdb=" N GLU j 47 " --> pdb=" O ILE j 67 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ILE j 67 " --> pdb=" O GLU j 47 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ILE j 8 " --> pdb=" O VAL j 74 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE j 76 " --> pdb=" O ILE j 6 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE j 6 " --> pdb=" O ILE j 76 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'k' and resid 29 through 34 removed outlier: 3.616A pdb=" N GLY k 18 " --> pdb=" O ASN k 80 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'l' and resid 28 through 31 removed outlier: 4.961A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'l' and resid 35 through 40 removed outlier: 4.907A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE l 66 " --> pdb=" O LYS l 50 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N PHE l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'p' and resid 4 through 10 removed outlier: 6.018A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL p 19 " --> pdb=" O GLY p 37 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLY p 37 " --> pdb=" O VAL p 19 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLY p 49 " --> pdb=" O ASN p 40 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'q' and resid 6 through 9 removed outlier: 7.307A pdb=" N GLU q 59 " --> pdb=" O VAL q 75 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'q' and resid 18 through 29 No H-bonds generated for sheet with id= 70 Processing sheet with id= 71, first strand: chain 's' and resid 47 through 51 Processing sheet with id= 72, first strand: chain 'z' and resid 64 through 71 removed outlier: 3.923A pdb=" N ARG z 74 " --> pdb=" O THR z 71 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY z 100 " --> pdb=" O ASN z 13 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLY z 15 " --> pdb=" O GLY z 100 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'z' and resid 210 through 213 removed outlier: 6.679A pdb=" N PHE z 210 " --> pdb=" O LYS z 294 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLU z 240 " --> pdb=" O CYS z 255 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'z' and resid 216 through 220 removed outlier: 3.959A pdb=" N ASP z 216 " --> pdb=" O THR z 228 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N THR z 225 " --> pdb=" O LEU z 278 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLY z 257 " --> pdb=" O LEU z 277 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'z' and resid 234 through 237 removed outlier: 7.047A pdb=" N GLY z 234 " --> pdb=" O ALA z 270 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLY z 268 " --> pdb=" O ILE z 236 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'z' and resid 336 through 341 removed outlier: 3.569A pdb=" N GLY z 339 " --> pdb=" O PRO z 328 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N TYR z 326 " --> pdb=" O ILE z 341 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N LEU z 372 " --> pdb=" O VAL z 387 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N VAL z 387 " --> pdb=" O LEU z 372 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N PHE z 374 " --> pdb=" O ALA z 385 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ALA z 385 " --> pdb=" O PHE z 374 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ILE z 376 " --> pdb=" O VAL z 383 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG z 381 " --> pdb=" O GLU z 378 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASP z 354 " --> pdb=" O ILE z 310 " (cutoff:3.500A) 1723 hydrogen bonds defined for protein. 5090 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3259 hydrogen bonds 5374 hydrogen bond angles 0 basepair planarities 1315 basepair parallelities 2395 stacking parallelities Total time for adding SS restraints: 257.38 Time building geometry restraints manager: 63.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 61716 1.40 - 1.62: 103240 1.62 - 1.83: 482 1.83 - 2.05: 2 2.05 - 2.27: 1 Bond restraints: 165441 Sorted by residual: bond pdb=" O3' C w 17 " pdb=" P U w 117 " ideal model delta sigma weight residual 1.607 2.270 -0.663 1.50e-02 4.44e+03 1.95e+03 bond pdb=" O3' 6MZ A2030 " pdb=" P A A2031 " ideal model delta sigma weight residual 1.607 2.017 -0.410 1.50e-02 4.44e+03 7.46e+02 bond pdb=" O3' U w 117 " pdb=" P G w 18 " ideal model delta sigma weight residual 1.607 1.267 0.340 1.50e-02 4.44e+03 5.13e+02 bond pdb=" O3' 6MZ A1618 " pdb=" P G A1619 " ideal model delta sigma weight residual 1.607 1.904 -0.297 1.50e-02 4.44e+03 3.93e+02 bond pdb=" O4' 3TD A1915 " pdb=" C1' 3TD A1915 " ideal model delta sigma weight residual 1.412 1.664 -0.252 1.50e-02 4.44e+03 2.82e+02 ... (remaining 165436 not shown) Histogram of bond angle deviations from ideal: 65.80 - 85.34: 2 85.34 - 104.89: 21222 104.89 - 124.44: 204954 124.44 - 143.98: 20977 143.98 - 163.53: 2 Bond angle restraints: 247157 Sorted by residual: angle pdb=" C3' 6MZ A1618 " pdb=" O3' 6MZ A1618 " pdb=" P G A1619 " ideal model delta sigma weight residual 120.20 163.53 -43.33 1.50e+00 4.44e-01 8.34e+02 angle pdb=" O3' 6MZ A1618 " pdb=" P G A1619 " pdb=" O5' G A1619 " ideal model delta sigma weight residual 104.00 65.80 38.20 1.50e+00 4.44e-01 6.49e+02 angle pdb=" C3' U w 117 " pdb=" O3' U w 117 " pdb=" P G w 18 " ideal model delta sigma weight residual 120.20 152.87 -32.67 1.50e+00 4.44e-01 4.74e+02 angle pdb=" C3' C w 17 " pdb=" O3' C w 17 " pdb=" P U w 117 " ideal model delta sigma weight residual 120.20 142.71 -22.51 1.50e+00 4.44e-01 2.25e+02 angle pdb=" O3' U w 117 " pdb=" P G w 18 " pdb=" O5' G w 18 " ideal model delta sigma weight residual 104.00 126.33 -22.33 1.50e+00 4.44e-01 2.22e+02 ... (remaining 247152 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 92655 35.96 - 71.93: 11628 71.93 - 107.89: 1418 107.89 - 143.86: 37 143.86 - 179.82: 41 Dihedral angle restraints: 105779 sinusoidal: 87784 harmonic: 17995 Sorted by residual: dihedral pdb=" C5' U w 27 " pdb=" C4' U w 27 " pdb=" C3' U w 27 " pdb=" O3' U w 27 " ideal model delta sinusoidal sigma weight residual 147.00 71.18 75.82 1 8.00e+00 1.56e-02 1.13e+02 dihedral pdb=" C5' C a 280 " pdb=" C4' C a 280 " pdb=" C3' C a 280 " pdb=" O3' C a 280 " ideal model delta sinusoidal sigma weight residual 147.00 74.41 72.59 1 8.00e+00 1.56e-02 1.05e+02 dihedral pdb=" C5' U A1130 " pdb=" C4' U A1130 " pdb=" C3' U A1130 " pdb=" O3' U A1130 " ideal model delta sinusoidal sigma weight residual 147.00 75.96 71.04 1 8.00e+00 1.56e-02 1.01e+02 ... (remaining 105776 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.169: 27379 0.169 - 0.338: 4003 0.338 - 0.507: 13 0.507 - 0.677: 11 0.677 - 0.846: 7 Chirality restraints: 31413 Sorted by residual: chirality pdb=" C3' G A1022 " pdb=" C4' G A1022 " pdb=" O3' G A1022 " pdb=" C2' G A1022 " both_signs ideal model delta sigma weight residual False -2.74 -1.90 -0.85 2.00e-01 2.50e+01 1.79e+01 chirality pdb=" C3' A A1378 " pdb=" C4' A A1378 " pdb=" O3' A A1378 " pdb=" C2' A A1378 " both_signs ideal model delta sigma weight residual False -2.74 -1.96 -0.79 2.00e-01 2.50e+01 1.54e+01 chirality pdb=" C3' G A1475 " pdb=" C4' G A1475 " pdb=" O3' G A1475 " pdb=" C2' G A1475 " both_signs ideal model delta sigma weight residual False -2.74 -2.03 -0.71 2.00e-01 2.50e+01 1.27e+01 ... (remaining 31410 not shown) Planarity restraints: 13500 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 7MG A2069 " 0.030 2.00e-02 2.50e+03 6.37e-01 9.12e+03 pdb=" C4' 7MG A2069 " 0.475 2.00e-02 2.50e+03 pdb=" O4' 7MG A2069 " 0.777 2.00e-02 2.50e+03 pdb=" C3' 7MG A2069 " -0.605 2.00e-02 2.50e+03 pdb=" O3' 7MG A2069 " -0.665 2.00e-02 2.50e+03 pdb=" C2' 7MG A2069 " -0.177 2.00e-02 2.50e+03 pdb=" O2' 7MG A2069 " 0.964 2.00e-02 2.50e+03 pdb=" C1' 7MG A2069 " 0.205 2.00e-02 2.50e+03 pdb=" N9 7MG A2069 " -1.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 5MC a1407 " -0.034 2.00e-02 2.50e+03 6.21e-01 8.68e+03 pdb=" C4' 5MC a1407 " -0.448 2.00e-02 2.50e+03 pdb=" O4' 5MC a1407 " -0.686 2.00e-02 2.50e+03 pdb=" C3' 5MC a1407 " 0.598 2.00e-02 2.50e+03 pdb=" O3' 5MC a1407 " 0.657 2.00e-02 2.50e+03 pdb=" C2' 5MC a1407 " 0.159 2.00e-02 2.50e+03 pdb=" O2' 5MC a1407 " -0.999 2.00e-02 2.50e+03 pdb=" C1' 5MC a1407 " -0.217 2.00e-02 2.50e+03 pdb=" N1 5MC a1407 " 0.969 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG A2445 " -0.006 2.00e-02 2.50e+03 6.00e-01 8.10e+03 pdb=" C4' 2MG A2445 " -0.474 2.00e-02 2.50e+03 pdb=" O4' 2MG A2445 " -0.804 2.00e-02 2.50e+03 pdb=" C3' 2MG A2445 " 0.587 2.00e-02 2.50e+03 pdb=" O3' 2MG A2445 " 0.567 2.00e-02 2.50e+03 pdb=" C2' 2MG A2445 " 0.224 2.00e-02 2.50e+03 pdb=" O2' 2MG A2445 " -0.827 2.00e-02 2.50e+03 pdb=" C1' 2MG A2445 " -0.224 2.00e-02 2.50e+03 pdb=" N9 2MG A2445 " 0.958 2.00e-02 2.50e+03 ... (remaining 13497 not shown) Histogram of nonbonded interaction distances: 1.68 - 2.37: 256 2.37 - 3.06: 82509 3.06 - 3.76: 328796 3.76 - 4.45: 508375 4.45 - 5.14: 698820 Nonbonded interactions: 1618756 Sorted by model distance: nonbonded pdb=" O4 U a 827 " pdb=" N1 A a 872 " model vdw 1.679 2.496 nonbonded pdb=" N1 A A1021 " pdb=" O4 U A1141 " model vdw 1.727 2.496 nonbonded pdb=" OP2 G A 622 " pdb="MG MG A3168 " model vdw 1.742 2.170 nonbonded pdb=" N1 A A2013 " pdb=" O4 U A2613 " model vdw 1.749 2.496 nonbonded pdb=" O2 U a1115 " pdb=" O6 G a1185 " model vdw 1.770 2.432 ... (remaining 1618751 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'v' and resid 0 through 76) selection = chain 'w' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 2.320 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: 0.150 Extract box with map and model: 12.200 Check model and map are aligned: 1.640 Set scattering table: 1.020 Process input model: 559.310 Find NCS groups from input model: 3.370 Set up NCS constraints: 0.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 583.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7808 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 0.663 165441 Z= 0.509 Angle : 1.112 43.330 247157 Z= 0.733 Chirality : 0.097 0.846 31413 Planarity : 0.023 0.637 13500 Dihedral : 23.943 179.822 94177 Min Nonbonded Distance : 1.679 Molprobity Statistics. All-atom Clashscore : 1.92 Ramachandran Plot: Outliers : 2.36 % Allowed : 10.33 % Favored : 87.31 % Rotamer: Outliers : 2.48 % Allowed : 6.80 % Favored : 90.72 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.31 (0.08), residues: 6217 helix: -2.71 (0.09), residues: 1772 sheet: -3.10 (0.13), residues: 966 loop : -2.92 (0.08), residues: 3479 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 212 HIS 0.010 0.001 HIS C 242 PHE 0.018 0.002 PHE u 36 TYR 0.018 0.002 TYR Q 31 ARG 0.022 0.001 ARG F 166 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2122 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 1994 time to evaluate : 6.404 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: C 12 ARG cc_start: 0.8183 (tpt170) cc_final: 0.7883 (tpt-90) REVERT: C 20 ASN cc_start: 0.8581 (t0) cc_final: 0.8301 (t0) REVERT: C 27 LYS cc_start: 0.8140 (mttt) cc_final: 0.7109 (mmtm) REVERT: C 44 ASN cc_start: 0.7920 (m-40) cc_final: 0.7693 (m110) REVERT: C 65 ASP cc_start: 0.8181 (t0) cc_final: 0.7711 (t70) REVERT: C 85 ASN cc_start: 0.8041 (t0) cc_final: 0.7758 (t0) REVERT: C 96 LYS cc_start: 0.8254 (tptt) cc_final: 0.7768 (tppt) REVERT: C 102 TYR cc_start: 0.8788 (m-80) cc_final: 0.8506 (m-80) REVERT: C 114 GLN cc_start: 0.7172 (tt0) cc_final: 0.6918 (tt0) REVERT: C 124 LYS cc_start: 0.7448 (tttt) cc_final: 0.5996 (mtmm) REVERT: C 127 ASN cc_start: 0.8369 (m-40) cc_final: 0.7657 (m110) REVERT: C 139 THR cc_start: 0.8959 (m) cc_final: 0.8318 (p) REVERT: C 142 ASN cc_start: 0.8734 (t0) cc_final: 0.8434 (t0) REVERT: C 170 TYR cc_start: 0.7667 (m-80) cc_final: 0.7199 (m-80) REVERT: C 176 ARG cc_start: 0.8415 (mmm160) cc_final: 0.8209 (mmm160) REVERT: C 180 MET cc_start: 0.8677 (mtp) cc_final: 0.8449 (mtm) REVERT: C 193 GLU cc_start: 0.8215 (tt0) cc_final: 0.7817 (mp0) REVERT: C 255 LYS cc_start: 0.8196 (mttp) cc_final: 0.7932 (mmtt) REVERT: C 260 LYS cc_start: 0.8247 (tttt) cc_final: 0.7927 (ttpt) REVERT: C 263 ASP cc_start: 0.7073 (OUTLIER) cc_final: 0.6712 (m-30) REVERT: C 270 ARG cc_start: 0.7766 (ttp-110) cc_final: 0.7234 (ttp80) REVERT: D 7 LYS cc_start: 0.7915 (ttmt) cc_final: 0.7449 (mtpp) REVERT: D 36 GLN cc_start: 0.7475 (tt0) cc_final: 0.7265 (tt0) REVERT: D 77 ARG cc_start: 0.7124 (ppt90) cc_final: 0.6797 (ppt170) REVERT: D 105 LYS cc_start: 0.7387 (mtpt) cc_final: 0.6754 (mmtp) REVERT: D 114 LYS cc_start: 0.8628 (mtpt) cc_final: 0.8422 (mtmt) REVERT: D 139 SER cc_start: 0.9173 (p) cc_final: 0.8817 (t) REVERT: D 183 GLU cc_start: 0.6896 (tt0) cc_final: 0.6472 (mp0) REVERT: E 15 SER cc_start: 0.7105 (t) cc_final: 0.6695 (p) REVERT: E 16 GLU cc_start: 0.5797 (tm-30) cc_final: 0.4968 (mm-30) REVERT: E 69 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.7816 (ptp-170) REVERT: E 73 ILE cc_start: 0.8917 (mt) cc_final: 0.8704 (mt) REVERT: E 84 THR cc_start: 0.8713 (p) cc_final: 0.8387 (p) REVERT: E 88 ARG cc_start: 0.8386 (tpp-160) cc_final: 0.7971 (mmt180) REVERT: E 115 GLN cc_start: 0.6700 (mm-40) cc_final: 0.6055 (mt0) REVERT: E 144 GLU cc_start: 0.7359 (tt0) cc_final: 0.6609 (pm20) REVERT: E 149 ILE cc_start: 0.8458 (mt) cc_final: 0.8135 (pt) REVERT: E 153 LEU cc_start: 0.5380 (tp) cc_final: 0.4613 (pt) REVERT: E 183 PHE cc_start: 0.8302 (m-80) cc_final: 0.7912 (m-80) REVERT: E 187 VAL cc_start: 0.7148 (OUTLIER) cc_final: 0.6761 (t) REVERT: E 189 THR cc_start: 0.8138 (m) cc_final: 0.7708 (p) REVERT: E 194 LYS cc_start: 0.8269 (tptt) cc_final: 0.7635 (mmtp) REVERT: E 198 GLU cc_start: 0.7938 (tt0) cc_final: 0.7584 (mm-30) REVERT: F 7 TYR cc_start: 0.8209 (t80) cc_final: 0.8007 (t80) REVERT: F 14 LYS cc_start: 0.7507 (tptp) cc_final: 0.6780 (mtpp) REVERT: F 17 THR cc_start: 0.6565 (p) cc_final: 0.6326 (t) REVERT: F 32 LYS cc_start: 0.7969 (pttt) cc_final: 0.7685 (pttp) REVERT: F 33 ILE cc_start: 0.8697 (mt) cc_final: 0.8402 (mt) REVERT: F 55 ASP cc_start: 0.7981 (m-30) cc_final: 0.7607 (m-30) REVERT: F 65 LEU cc_start: 0.7502 (tp) cc_final: 0.7028 (tt) REVERT: F 79 ARG cc_start: 0.7351 (ptt180) cc_final: 0.6823 (mtm110) REVERT: F 111 ARG cc_start: 0.7163 (ttp80) cc_final: 0.5751 (ttm110) REVERT: F 116 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.5567 (tp) REVERT: F 129 MET cc_start: 0.6923 (mtm) cc_final: 0.6563 (mtm) REVERT: F 133 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6725 (pt0) REVERT: F 136 ILE cc_start: 0.6877 (pt) cc_final: 0.6307 (pt) REVERT: F 144 LYS cc_start: 0.7213 (tptt) cc_final: 0.6876 (mttt) REVERT: F 161 SER cc_start: 0.7816 (p) cc_final: 0.7432 (m) REVERT: G 82 PHE cc_start: 0.7072 (m-80) cc_final: 0.6819 (m-80) REVERT: G 85 LYS cc_start: 0.7224 (ttmm) cc_final: 0.6977 (ttpt) REVERT: G 86 LEU cc_start: 0.7749 (mp) cc_final: 0.7239 (mt) REVERT: G 105 SER cc_start: 0.8045 (t) cc_final: 0.7793 (t) REVERT: G 112 VAL cc_start: 0.6786 (t) cc_final: 0.6519 (p) REVERT: G 129 GLU cc_start: 0.7035 (tt0) cc_final: 0.6048 (tm-30) REVERT: H 48 GLU cc_start: 0.6659 (tt0) cc_final: 0.6134 (mm-30) REVERT: H 70 GLU cc_start: 0.3323 (tt0) cc_final: 0.2899 (mt-10) REVERT: I 16 MET cc_start: 0.3065 (mmp) cc_final: 0.2003 (tmm) REVERT: I 116 MET cc_start: -0.0446 (mmp) cc_final: -0.1324 (tpt) REVERT: I 124 MET cc_start: 0.1790 (mtm) cc_final: 0.0971 (ptp) REVERT: I 134 SER cc_start: 0.2890 (OUTLIER) cc_final: 0.2097 (p) REVERT: I 135 MET cc_start: 0.1777 (mtp) cc_final: 0.1504 (tpt) REVERT: J 3 THR cc_start: 0.7909 (OUTLIER) cc_final: 0.7579 (p) REVERT: J 12 LYS cc_start: 0.7220 (ttpp) cc_final: 0.6666 (mmmt) REVERT: J 49 ASP cc_start: 0.7468 (t0) cc_final: 0.7256 (t0) REVERT: J 57 LEU cc_start: 0.7574 (OUTLIER) cc_final: 0.6786 (pp) REVERT: J 58 ASN cc_start: 0.8751 (m-40) cc_final: 0.8416 (m110) REVERT: J 108 MET cc_start: 0.8065 (mtt) cc_final: 0.7609 (mtt) REVERT: J 119 PHE cc_start: 0.8604 (t80) cc_final: 0.8193 (t80) REVERT: K 7 MET cc_start: 0.8518 (mtt) cc_final: 0.8240 (mmm) REVERT: K 37 ASP cc_start: 0.7250 (m-30) cc_final: 0.6630 (m-30) REVERT: K 44 LYS cc_start: 0.8469 (mmmt) cc_final: 0.8110 (mmmt) REVERT: K 82 ASN cc_start: 0.8966 (m-40) cc_final: 0.8766 (m-40) REVERT: K 98 ARG cc_start: 0.7097 (ttm170) cc_final: 0.6611 (mtp180) REVERT: L 55 MET cc_start: 0.8508 (tpp) cc_final: 0.8168 (mmm) REVERT: L 73 ILE cc_start: 0.8233 (pt) cc_final: 0.7956 (pt) REVERT: L 74 THR cc_start: 0.7449 (t) cc_final: 0.7248 (m) REVERT: L 129 LYS cc_start: 0.8325 (mttt) cc_final: 0.8125 (mmtt) REVERT: M 1 MET cc_start: 0.6824 (ttp) cc_final: 0.6571 (ttp) REVERT: M 10 ARG cc_start: 0.8480 (mtp180) cc_final: 0.8229 (mtp-110) REVERT: M 12 MET cc_start: 0.8517 (ttm) cc_final: 0.8292 (ttt) REVERT: M 28 PHE cc_start: 0.8329 (m-10) cc_final: 0.8017 (m-80) REVERT: M 45 GLN cc_start: 0.8743 (mt0) cc_final: 0.8510 (mt0) REVERT: M 53 MET cc_start: 0.8178 (OUTLIER) cc_final: 0.7939 (mtm) REVERT: M 105 MET cc_start: 0.8696 (ttm) cc_final: 0.8420 (ttm) REVERT: M 127 LYS cc_start: 0.8189 (ttmm) cc_final: 0.7704 (tmtt) REVERT: N 11 ASN cc_start: 0.8651 (m-40) cc_final: 0.8250 (m-40) REVERT: N 18 GLN cc_start: 0.7839 (tt0) cc_final: 0.7493 (tt0) REVERT: N 24 MET cc_start: 0.8712 (OUTLIER) cc_final: 0.8349 (mtp) REVERT: N 27 SER cc_start: 0.8539 (m) cc_final: 0.8033 (p) REVERT: N 65 LEU cc_start: 0.7889 (mp) cc_final: 0.7645 (mt) REVERT: N 107 ASN cc_start: 0.8353 (t0) cc_final: 0.7926 (t0) REVERT: N 117 ASP cc_start: 0.7330 (OUTLIER) cc_final: 0.7061 (m-30) REVERT: O 8 ILE cc_start: 0.7921 (mt) cc_final: 0.7710 (mt) REVERT: O 9 ARG cc_start: 0.7496 (ppt90) cc_final: 0.6835 (ppt170) REVERT: O 13 ARG cc_start: 0.7566 (ttt180) cc_final: 0.6791 (ttm110) REVERT: O 47 VAL cc_start: 0.7516 (t) cc_final: 0.6930 (m) REVERT: O 65 THR cc_start: 0.7818 (p) cc_final: 0.7568 (p) REVERT: O 67 ASN cc_start: 0.6435 (p0) cc_final: 0.6141 (p0) REVERT: O 91 SER cc_start: 0.6299 (m) cc_final: 0.5931 (p) REVERT: P 3 ILE cc_start: 0.7175 (mp) cc_final: 0.6899 (mm) REVERT: P 12 MET cc_start: 0.6971 (mtp) cc_final: 0.6711 (mtp) REVERT: P 28 LYS cc_start: 0.7637 (mttt) cc_final: 0.7262 (mmtt) REVERT: P 70 GLU cc_start: 0.7903 (tt0) cc_final: 0.6894 (mt-10) REVERT: P 87 ARG cc_start: 0.7227 (mtp-110) cc_final: 0.6476 (ptm160) REVERT: P 88 ARG cc_start: 0.7081 (OUTLIER) cc_final: 0.6495 (ptt-90) REVERT: P 93 LYS cc_start: 0.8738 (mttt) cc_final: 0.8514 (mttm) REVERT: P 109 ILE cc_start: 0.7624 (pt) cc_final: 0.7354 (mt) REVERT: P 111 GLU cc_start: 0.8212 (tt0) cc_final: 0.7738 (tm-30) REVERT: Q 12 ARG cc_start: 0.7956 (ptm-80) cc_final: 0.7336 (ptm-80) REVERT: Q 15 LYS cc_start: 0.8416 (tttt) cc_final: 0.7875 (tppt) REVERT: Q 84 LYS cc_start: 0.8182 (ttmt) cc_final: 0.7889 (ttmm) REVERT: Q 88 GLU cc_start: 0.6929 (OUTLIER) cc_final: 0.5779 (tp30) REVERT: Q 106 THR cc_start: 0.7456 (m) cc_final: 0.7075 (p) REVERT: R 13 ARG cc_start: 0.7686 (ttp80) cc_final: 0.7425 (tmm-80) REVERT: R 53 PHE cc_start: 0.6707 (m-80) cc_final: 0.6277 (m-80) REVERT: R 85 LYS cc_start: 0.8963 (ttmt) cc_final: 0.8741 (ttmm) REVERT: R 86 GLN cc_start: 0.7618 (tp40) cc_final: 0.7395 (mm-40) REVERT: S 6 LYS cc_start: 0.8135 (ptpt) cc_final: 0.7797 (pttm) REVERT: S 18 ARG cc_start: 0.8366 (ttm110) cc_final: 0.7900 (mtm-85) REVERT: S 27 LYS cc_start: 0.7635 (tttt) cc_final: 0.7279 (mmtp) REVERT: S 38 TYR cc_start: 0.7537 (m-80) cc_final: 0.6449 (m-80) REVERT: S 92 ARG cc_start: 0.7645 (ptp90) cc_final: 0.7198 (ttp80) REVERT: S 107 VAL cc_start: 0.8599 (t) cc_final: 0.8391 (m) REVERT: T 33 LYS cc_start: 0.7314 (mtpp) cc_final: 0.6718 (mtmt) REVERT: T 69 ARG cc_start: 0.7925 (ttp-110) cc_final: 0.7044 (ttt180) REVERT: T 76 ARG cc_start: 0.7762 (ttp80) cc_final: 0.7002 (tpt170) REVERT: T 78 SER cc_start: 0.8367 (m) cc_final: 0.7864 (p) REVERT: U 5 ARG cc_start: 0.7119 (ptp-170) cc_final: 0.5631 (ptp-170) REVERT: U 32 LYS cc_start: 0.7939 (mttt) cc_final: 0.7662 (mtmt) REVERT: U 57 ILE cc_start: 0.5831 (pt) cc_final: 0.5513 (mt) REVERT: U 71 ILE cc_start: 0.8183 (pt) cc_final: 0.7844 (tt) REVERT: V 38 LEU cc_start: 0.7588 (tp) cc_final: 0.7216 (mm) REVERT: V 41 GLU cc_start: 0.7320 (tt0) cc_final: 0.6654 (tt0) REVERT: V 70 ILE cc_start: 0.7372 (mt) cc_final: 0.7164 (mm) REVERT: V 76 ASP cc_start: 0.8116 (t70) cc_final: 0.7870 (t70) REVERT: V 90 ASP cc_start: 0.6984 (m-30) cc_final: 0.6723 (m-30) REVERT: W 71 LYS cc_start: 0.8504 (mttt) cc_final: 0.8226 (mtmt) REVERT: X 7 THR cc_start: 0.8967 (p) cc_final: 0.8713 (p) REVERT: X 9 LYS cc_start: 0.8444 (mttp) cc_final: 0.8058 (mttm) REVERT: X 45 PHE cc_start: 0.8346 (m-80) cc_final: 0.8069 (m-80) REVERT: X 55 MET cc_start: 0.8290 (mtp) cc_final: 0.7854 (mtp) REVERT: X 65 THR cc_start: 0.8397 (m) cc_final: 0.8116 (p) REVERT: Y 19 LEU cc_start: 0.6764 (mt) cc_final: 0.6223 (mt) REVERT: Y 27 ASN cc_start: 0.8343 (m-40) cc_final: 0.7906 (m-40) REVERT: Y 39 GLN cc_start: 0.7261 (mt0) cc_final: 0.6572 (mm-40) REVERT: Y 45 GLN cc_start: 0.7801 (pt0) cc_final: 0.7594 (pp30) REVERT: Z 10 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7482 (mpt-90) REVERT: Z 16 LEU cc_start: 0.7837 (mt) cc_final: 0.7552 (mp) REVERT: Z 35 VAL cc_start: 0.7231 (t) cc_final: 0.6723 (m) REVERT: Z 44 ARG cc_start: 0.7905 (mmm160) cc_final: 0.7681 (mmm160) REVERT: Z 48 ASN cc_start: 0.8805 (t0) cc_final: 0.8579 (t0) REVERT: Z 55 LYS cc_start: 0.8029 (mttt) cc_final: 0.7706 (mtpp) REVERT: 0 4 GLN cc_start: 0.8540 (tp40) cc_final: 0.8068 (tp40) REVERT: 0 30 ASP cc_start: 0.7213 (t70) cc_final: 0.6955 (t0) REVERT: 0 38 LEU cc_start: 0.8595 (mt) cc_final: 0.8364 (mm) REVERT: 1 22 THR cc_start: 0.8151 (p) cc_final: 0.7883 (t) REVERT: 1 52 LYS cc_start: 0.7987 (mttt) cc_final: 0.7646 (tptm) REVERT: 2 24 THR cc_start: 0.8447 (p) cc_final: 0.8210 (t) REVERT: 2 25 LYS cc_start: 0.8933 (tptt) cc_final: 0.8709 (tptm) REVERT: 2 28 ARG cc_start: 0.8418 (mtm-85) cc_final: 0.8143 (mtm110) REVERT: 3 28 LEU cc_start: 0.9214 (tp) cc_final: 0.8969 (tp) REVERT: 4 8 LYS cc_start: 0.8420 (pttt) cc_final: 0.8169 (ptpt) REVERT: 4 18 LYS cc_start: 0.8641 (tttt) cc_final: 0.7700 (ttpp) REVERT: 4 37 GLN cc_start: 0.8284 (tt0) cc_final: 0.8052 (tt0) REVERT: 5 1 MET cc_start: 0.2740 (tpt) cc_final: 0.0268 (ttm) REVERT: 6 60 PHE cc_start: 0.5782 (t80) cc_final: 0.5530 (t80) REVERT: b 21 TYR cc_start: 0.8223 (OUTLIER) cc_final: 0.7348 (p90) REVERT: b 23 ASN cc_start: 0.7779 (t0) cc_final: 0.7332 (t0) REVERT: b 40 ILE cc_start: 0.7801 (mt) cc_final: 0.7560 (mp) REVERT: b 65 LYS cc_start: 0.6361 (mtmm) cc_final: 0.5829 (ptpp) REVERT: b 89 PHE cc_start: 0.7090 (m-80) cc_final: 0.6584 (m-10) REVERT: b 102 ASN cc_start: 0.8565 (t0) cc_final: 0.8229 (t0) REVERT: b 104 LYS cc_start: 0.7784 (pttp) cc_final: 0.7479 (pttm) REVERT: b 139 GLU cc_start: 0.7619 (tt0) cc_final: 0.7054 (tt0) REVERT: b 141 GLU cc_start: 0.8273 (mt-10) cc_final: 0.8012 (pt0) REVERT: b 152 ASP cc_start: 0.7086 (m-30) cc_final: 0.6737 (p0) REVERT: b 156 LEU cc_start: 0.7642 (mt) cc_final: 0.7289 (mm) REVERT: b 169 HIS cc_start: 0.8321 (p90) cc_final: 0.8102 (p-80) REVERT: b 173 LYS cc_start: 0.7273 (tttt) cc_final: 0.6880 (ttmm) REVERT: b 176 ASN cc_start: 0.8217 (t0) cc_final: 0.7901 (m-40) REVERT: b 189 ASN cc_start: 0.7758 (OUTLIER) cc_final: 0.7521 (p0) REVERT: b 203 ASP cc_start: 0.4967 (p0) cc_final: 0.4516 (p0) REVERT: b 204 ASP cc_start: 0.5716 (p0) cc_final: 0.5103 (p0) REVERT: c 39 ARG cc_start: 0.7171 (ttm-80) cc_final: 0.6753 (mtt90) REVERT: c 41 TYR cc_start: 0.7469 (t80) cc_final: 0.7145 (t80) REVERT: c 44 LYS cc_start: 0.7611 (tptm) cc_final: 0.7276 (ttpt) REVERT: c 63 ILE cc_start: 0.7882 (mt) cc_final: 0.7507 (tt) REVERT: c 64 ARG cc_start: 0.6731 (mtt180) cc_final: 0.6182 (mmt180) REVERT: c 71 ARG cc_start: 0.7391 (mtt180) cc_final: 0.6655 (mmm160) REVERT: c 81 GLU cc_start: 0.6327 (tm-30) cc_final: 0.5914 (tm-30) REVERT: c 121 SER cc_start: 0.8354 (t) cc_final: 0.7913 (p) REVERT: c 131 ARG cc_start: 0.7015 (mmm160) cc_final: 0.6807 (mmm160) REVERT: c 134 LYS cc_start: 0.7538 (mttt) cc_final: 0.7333 (mtpp) REVERT: c 151 GLU cc_start: 0.8006 (tt0) cc_final: 0.7790 (tt0) REVERT: c 163 ARG cc_start: 0.7599 (OUTLIER) cc_final: 0.6485 (mtt90) REVERT: c 166 TRP cc_start: 0.8676 (p-90) cc_final: 0.8441 (p-90) REVERT: c 168 ARG cc_start: 0.7971 (ptt-90) cc_final: 0.6930 (ptm-80) REVERT: c 169 GLU cc_start: 0.7270 (mt-10) cc_final: 0.7037 (mp0) REVERT: c 187 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7548 (mt-10) REVERT: d 68 GLU cc_start: 0.6770 (tp30) cc_final: 0.6387 (tp30) REVERT: d 131 ILE cc_start: 0.6261 (mp) cc_final: 0.5657 (pt) REVERT: d 159 GLU cc_start: 0.6649 (tp30) cc_final: 0.6432 (tp30) REVERT: d 162 GLU cc_start: 0.5835 (mm-30) cc_final: 0.4926 (mp0) REVERT: e 12 GLU cc_start: 0.7823 (pt0) cc_final: 0.7047 (pm20) REVERT: e 19 ARG cc_start: 0.8632 (ttp-110) cc_final: 0.7975 (ttp-170) REVERT: e 51 LYS cc_start: 0.7779 (tttt) cc_final: 0.7156 (tttm) REVERT: e 68 ARG cc_start: 0.8356 (mmt90) cc_final: 0.8142 (mtm110) REVERT: e 69 ASN cc_start: 0.7486 (m-40) cc_final: 0.7021 (t0) REVERT: e 76 ASN cc_start: 0.7257 (t0) cc_final: 0.6662 (p0) REVERT: e 80 LEU cc_start: 0.8631 (mt) cc_final: 0.8239 (mt) REVERT: f 17 GLN cc_start: 0.7182 (mt0) cc_final: 0.6977 (mp10) REVERT: f 42 TRP cc_start: 0.7309 (m-10) cc_final: 0.6966 (m100) REVERT: f 56 LYS cc_start: 0.8273 (mttt) cc_final: 0.7958 (mttm) REVERT: f 58 HIS cc_start: 0.8354 (t70) cc_final: 0.7663 (t70) REVERT: f 59 TYR cc_start: 0.7773 (m-80) cc_final: 0.6689 (m-80) REVERT: f 69 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7819 (tt0) REVERT: g 8 GLN cc_start: 0.7142 (mt0) cc_final: 0.6853 (tm-30) REVERT: g 11 ILE cc_start: 0.7742 (mt) cc_final: 0.6942 (mt) REVERT: g 12 LEU cc_start: 0.7381 (mt) cc_final: 0.6873 (pt) REVERT: g 16 LYS cc_start: 0.6981 (mttt) cc_final: 0.6517 (ttpt) REVERT: g 17 PHE cc_start: 0.5241 (m-80) cc_final: 0.4657 (m-10) REVERT: g 20 GLU cc_start: 0.7234 (tm-30) cc_final: 0.6917 (tp30) REVERT: g 52 ARG cc_start: 0.6273 (mtp180) cc_final: 0.6003 (mtp85) REVERT: g 58 LEU cc_start: 0.7465 (mt) cc_final: 0.7260 (pt) REVERT: g 73 GLU cc_start: 0.7801 (pt0) cc_final: 0.7088 (tp30) REVERT: g 95 ARG cc_start: 0.7729 (ttt180) cc_final: 0.7528 (mtt-85) REVERT: g 117 LEU cc_start: 0.7665 (tp) cc_final: 0.7425 (tp) REVERT: g 122 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7221 (mm-30) REVERT: g 129 ASN cc_start: 0.6903 (p0) cc_final: 0.6693 (p0) REVERT: g 142 ARG cc_start: 0.7722 (mmt90) cc_final: 0.6897 (mtm180) REVERT: h 14 ARG cc_start: 0.7696 (ttm110) cc_final: 0.7414 (ttp-110) REVERT: h 26 MET cc_start: 0.7737 (ptp) cc_final: 0.7324 (ptp) REVERT: h 40 LYS cc_start: 0.7374 (tttp) cc_final: 0.6948 (tptt) REVERT: h 41 GLU cc_start: 0.7767 (tt0) cc_final: 0.7317 (tp30) REVERT: h 72 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6308 (tm-30) REVERT: h 78 SER cc_start: 0.8399 (t) cc_final: 0.8105 (t) REVERT: h 90 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7402 (mm-30) REVERT: h 95 MET cc_start: 0.7728 (mmm) cc_final: 0.7305 (mmm) REVERT: i 10 ARG cc_start: 0.8036 (ptp90) cc_final: 0.7520 (ptp-170) REVERT: i 30 ASN cc_start: 0.7854 (m110) cc_final: 0.7490 (m-40) REVERT: i 35 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7619 (mp0) REVERT: i 84 ARG cc_start: 0.6625 (mmm-85) cc_final: 0.6109 (mtp180) REVERT: i 126 PHE cc_start: 0.8651 (t80) cc_final: 0.8378 (t80) REVERT: j 6 ILE cc_start: 0.7977 (mt) cc_final: 0.7748 (mm) REVERT: j 8 ILE cc_start: 0.7995 (mt) cc_final: 0.7754 (pt) REVERT: j 15 HIS cc_start: 0.6921 (p-80) cc_final: 0.6477 (p-80) REVERT: j 16 ARG cc_start: 0.6658 (ppt170) cc_final: 0.6350 (ptp90) REVERT: j 46 LYS cc_start: 0.8416 (mttt) cc_final: 0.8086 (mttp) REVERT: j 47 GLU cc_start: 0.8186 (tt0) cc_final: 0.7660 (tt0) REVERT: j 62 ARG cc_start: 0.8179 (mtt90) cc_final: 0.7906 (mtt-85) REVERT: j 65 TYR cc_start: 0.8783 (m-80) cc_final: 0.8181 (m-80) REVERT: j 72 ARG cc_start: 0.7254 (mmt-90) cc_final: 0.6969 (mpt180) REVERT: j 96 VAL cc_start: 0.6618 (OUTLIER) cc_final: 0.6334 (t) REVERT: j 97 ASP cc_start: 0.6892 (t70) cc_final: 0.6479 (m-30) REVERT: k 45 THR cc_start: 0.8710 (p) cc_final: 0.8464 (p) REVERT: k 80 ASN cc_start: 0.7607 (p0) cc_final: 0.7298 (p0) REVERT: k 93 GLU cc_start: 0.5147 (OUTLIER) cc_final: 0.4498 (pt0) REVERT: k 118 ASN cc_start: 0.7738 (OUTLIER) cc_final: 0.7333 (m110) REVERT: k 125 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.6924 (tmtm) REVERT: l 9 LYS cc_start: 0.8309 (ttpt) cc_final: 0.7174 (tptp) REVERT: l 35 ARG cc_start: 0.7995 (ttm170) cc_final: 0.7579 (ttt-90) REVERT: l 60 PHE cc_start: 0.7508 (m-80) cc_final: 0.7003 (m-80) REVERT: l 93 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7923 (ttm110) REVERT: l 109 ARG cc_start: 0.7589 (mmm-85) cc_final: 0.7255 (mtp-110) REVERT: l 111 GLN cc_start: 0.7426 (mt0) cc_final: 0.6793 (mm-40) REVERT: m 2 ARG cc_start: 0.7177 (ttm170) cc_final: 0.6932 (tmt170) REVERT: m 11 HIS cc_start: 0.7755 (t70) cc_final: 0.7277 (m-70) REVERT: m 12 LYS cc_start: 0.7781 (mttt) cc_final: 0.7360 (mtmm) REVERT: m 44 ILE cc_start: 0.7849 (mm) cc_final: 0.7038 (pt) REVERT: m 89 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7440 (mmm160) REVERT: m 91 ARG cc_start: 0.7429 (ptt180) cc_final: 0.7022 (ptt180) REVERT: m 96 VAL cc_start: 0.8826 (t) cc_final: 0.8498 (t) REVERT: m 99 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7756 (mt0) REVERT: n 5 MET cc_start: 0.8272 (mmm) cc_final: 0.8039 (mmm) REVERT: n 11 LYS cc_start: 0.6935 (mttt) cc_final: 0.6734 (mmmt) REVERT: n 47 LYS cc_start: 0.7695 (tttt) cc_final: 0.7263 (tptt) REVERT: n 62 ASN cc_start: 0.8424 (t0) cc_final: 0.7850 (t0) REVERT: n 76 LYS cc_start: 0.8419 (tptm) cc_final: 0.8179 (tptp) REVERT: n 93 ILE cc_start: 0.8215 (mp) cc_final: 0.8005 (mp) REVERT: o 34 GLN cc_start: 0.8133 (tp-100) cc_final: 0.7740 (tp-100) REVERT: p 1 MET cc_start: 0.5073 (ttp) cc_final: 0.4822 (ttp) REVERT: p 25 ARG cc_start: 0.6974 (mtm180) cc_final: 0.6305 (mtm180) REVERT: p 31 ARG cc_start: 0.8236 (mtm-85) cc_final: 0.8010 (mtp85) REVERT: p 34 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6698 (pp20) REVERT: p 38 PHE cc_start: 0.7497 (p90) cc_final: 0.7280 (p90) REVERT: p 53 ASP cc_start: 0.7447 (t70) cc_final: 0.5995 (t0) REVERT: q 15 LYS cc_start: 0.7670 (mttt) cc_final: 0.7020 (mtpp) REVERT: q 59 GLU cc_start: 0.7583 (mm-30) cc_final: 0.7129 (mp0) REVERT: q 61 ARG cc_start: 0.7383 (ttp-170) cc_final: 0.6972 (ttp-170) REVERT: q 73 THR cc_start: 0.7121 (m) cc_final: 0.6917 (m) REVERT: r 29 LYS cc_start: 0.7715 (ttpt) cc_final: 0.7199 (mmmt) REVERT: r 49 LYS cc_start: 0.7781 (ttpp) cc_final: 0.7211 (tttp) REVERT: r 63 TYR cc_start: 0.8718 (t80) cc_final: 0.8453 (t80) REVERT: s 44 ILE cc_start: 0.7163 (mt) cc_final: 0.6950 (pt) REVERT: s 48 ILE cc_start: 0.7025 (pp) cc_final: 0.6664 (pp) REVERT: s 55 GLN cc_start: 0.7943 (pt0) cc_final: 0.7711 (pt0) REVERT: s 61 VAL cc_start: 0.7411 (t) cc_final: 0.7072 (t) REVERT: s 62 THR cc_start: 0.7816 (p) cc_final: 0.7378 (p) REVERT: t 15 LYS cc_start: 0.7176 (tttm) cc_final: 0.6967 (ttmm) REVERT: t 18 LYS cc_start: 0.8287 (mmtt) cc_final: 0.7902 (mmtp) REVERT: t 24 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7759 (ttm-80) REVERT: t 31 ILE cc_start: 0.8562 (mt) cc_final: 0.8282 (mt) REVERT: t 43 LYS cc_start: 0.5301 (tttt) cc_final: 0.4770 (tttm) REVERT: t 53 MET cc_start: 0.7363 (ptm) cc_final: 0.6678 (ptm) REVERT: t 59 ARG cc_start: 0.7353 (ttm110) cc_final: 0.7114 (mtm110) REVERT: t 77 ASN cc_start: 0.7276 (OUTLIER) cc_final: 0.6917 (p0) REVERT: t 84 LYS cc_start: 0.6948 (ttpt) cc_final: 0.6306 (mmtm) REVERT: u 20 ARG cc_start: 0.6467 (ttm110) cc_final: 0.6245 (tpt170) REVERT: u 43 GLU cc_start: 0.5825 (pt0) cc_final: 0.5171 (pp20) REVERT: u 45 LYS cc_start: 0.7367 (mttt) cc_final: 0.7040 (ttpt) REVERT: u 65 ARG cc_start: 0.5545 (mtt180) cc_final: 0.5257 (mtm-85) REVERT: z 2 LYS cc_start: 0.3535 (tptt) cc_final: 0.2785 (mtpt) REVERT: z 5 PHE cc_start: 0.5259 (t80) cc_final: 0.4844 (t80) REVERT: z 17 ILE cc_start: 0.4536 (mm) cc_final: 0.4331 (mm) REVERT: z 22 HIS cc_start: 0.6629 (t70) cc_final: 0.6300 (t70) REVERT: z 24 LYS cc_start: 0.7012 (tttt) cc_final: 0.6408 (tttt) REVERT: z 37 LYS cc_start: 0.6940 (tttt) cc_final: 0.6673 (ptmt) REVERT: z 66 HIS cc_start: 0.6831 (m170) cc_final: 0.6453 (m170) REVERT: z 91 MET cc_start: 0.6537 (ttp) cc_final: 0.6215 (tmm) REVERT: z 108 THR cc_start: 0.5910 (p) cc_final: 0.5673 (p) REVERT: z 114 GLN cc_start: 0.5415 (mt0) cc_final: 0.4953 (tt0) REVERT: z 117 GLU cc_start: 0.6801 (mt-10) cc_final: 0.6596 (tp30) REVERT: z 121 LEU cc_start: 0.7217 (OUTLIER) cc_final: 0.6872 (mt) REVERT: z 133 PHE cc_start: 0.6934 (t80) cc_final: 0.6186 (t80) REVERT: z 162 PHE cc_start: 0.5259 (m-80) cc_final: 0.5047 (m-80) REVERT: z 171 ARG cc_start: 0.5887 (OUTLIER) cc_final: 0.5290 (mtt180) REVERT: z 194 PHE cc_start: 0.5202 (m-80) cc_final: 0.4898 (m-80) REVERT: z 196 ASP cc_start: 0.4269 (m-30) cc_final: 0.3907 (m-30) REVERT: z 201 GLU cc_start: 0.5154 (mt-10) cc_final: 0.4519 (tm-30) REVERT: z 217 VAL cc_start: 0.7058 (t) cc_final: 0.6594 (p) REVERT: z 218 PHE cc_start: 0.5785 (m-80) cc_final: 0.5562 (m-80) REVERT: z 232 GLU cc_start: 0.5700 (tt0) cc_final: 0.5395 (mm-30) REVERT: z 245 VAL cc_start: 0.5204 (t) cc_final: 0.4934 (m) REVERT: z 264 LEU cc_start: 0.6851 (mp) cc_final: 0.6609 (tt) REVERT: z 269 ARG cc_start: 0.6286 (mtt90) cc_final: 0.4975 (mmt180) REVERT: z 331 TYR cc_start: 0.6851 (m-80) cc_final: 0.6506 (m-80) REVERT: z 354 ASP cc_start: 0.6274 (OUTLIER) cc_final: 0.5872 (t70) REVERT: z 373 ARG cc_start: 0.6978 (ptt180) cc_final: 0.6465 (ttp80) REVERT: z 382 THR cc_start: 0.7791 (p) cc_final: 0.7576 (t) outliers start: 128 outliers final: 14 residues processed: 2071 average time/residue: 1.4674 time to fit residues: 5088.1599 Evaluate side-chains 1461 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 1417 time to evaluate : 6.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain I residue 134 SER Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain N residue 24 MET Chi-restraints excluded: chain N residue 117 ASP Chi-restraints excluded: chain P residue 88 ARG Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain S residue 29 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain Z residue 10 ARG Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 37 CYS Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain f residue 38 ARG Chi-restraints excluded: chain h residue 72 GLU Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 93 GLU Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 125 LYS Chi-restraints excluded: chain l residue 93 ARG Chi-restraints excluded: chain m residue 89 ARG Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 50 ASP Chi-restraints excluded: chain z residue 121 LEU Chi-restraints excluded: chain z residue 171 ARG Chi-restraints excluded: chain z residue 354 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 917 optimal weight: 7.9990 chunk 823 optimal weight: 5.9990 chunk 456 optimal weight: 3.9990 chunk 281 optimal weight: 9.9990 chunk 555 optimal weight: 6.9990 chunk 439 optimal weight: 9.9990 chunk 851 optimal weight: 0.7980 chunk 329 optimal weight: 5.9990 chunk 517 optimal weight: 7.9990 chunk 633 optimal weight: 5.9990 chunk 986 optimal weight: 5.9990 overall best weight: 4.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 116 GLN C 196 ASN C 231 HIS F 134 GLN G 19 ASN ** H 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 73 ASN J 77 HIS L 104 GLN M 13 HIS ** O 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 11 GLN P 65 ASN Q 19 GLN R 89 HIS R 91 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 45 GLN U 65 GLN ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 ASN ** X 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN 0 18 HIS 4 13 ASN 6 41 HIS b 88 GLN b 167 HIS b 177 ASN c 138 GLN ** c 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 58 GLN e 11 GLN g 141 HIS h 75 GLN k 39 ASN ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 49 GLN n 60 GLN n 71 HIS o 27 GLN o 79 GLN p 26 ASN p 79 ASN q 44 HIS ** q 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN t 60 GLN ** z 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 329 GLN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 moved from start: 0.2547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 165441 Z= 0.329 Angle : 0.832 15.160 247157 Z= 0.439 Chirality : 0.045 0.464 31413 Planarity : 0.008 0.132 13500 Dihedral : 24.135 179.820 81918 Min Nonbonded Distance : 1.762 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.76 % Allowed : 8.27 % Favored : 90.97 % Rotamer: Outliers : 4.80 % Allowed : 14.31 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.01 (0.09), residues: 6217 helix: -0.76 (0.11), residues: 1887 sheet: -2.57 (0.13), residues: 1090 loop : -2.59 (0.09), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP c 200 HIS 0.009 0.002 HIS c 175 PHE 0.024 0.002 PHE H 46 TYR 0.024 0.002 TYR g 43 ARG 0.014 0.001 ARG W 37 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1736 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1488 time to evaluate : 6.581 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: C 4 LYS cc_start: 0.7865 (tttt) cc_final: 0.7660 (tttp) REVERT: C 12 ARG cc_start: 0.8205 (tpt170) cc_final: 0.7807 (tpt-90) REVERT: C 20 ASN cc_start: 0.8495 (t0) cc_final: 0.7933 (t0) REVERT: C 27 LYS cc_start: 0.8184 (mttt) cc_final: 0.7146 (mmtm) REVERT: C 65 ASP cc_start: 0.8161 (t0) cc_final: 0.7726 (t70) REVERT: C 96 LYS cc_start: 0.8298 (tptt) cc_final: 0.7757 (tppt) REVERT: C 124 LYS cc_start: 0.7450 (tttt) cc_final: 0.6397 (mtmm) REVERT: C 142 ASN cc_start: 0.8657 (t0) cc_final: 0.8119 (t0) REVERT: C 170 TYR cc_start: 0.7384 (m-80) cc_final: 0.6897 (m-80) REVERT: C 263 ASP cc_start: 0.7180 (OUTLIER) cc_final: 0.6863 (m-30) REVERT: C 268 ARG cc_start: 0.7836 (mtt180) cc_final: 0.6633 (mtm110) REVERT: C 270 ARG cc_start: 0.7569 (ttp-110) cc_final: 0.7187 (ttp80) REVERT: D 4 LEU cc_start: 0.8242 (mp) cc_final: 0.8004 (mt) REVERT: D 7 LYS cc_start: 0.7712 (ttmt) cc_final: 0.7396 (mtpp) REVERT: D 9 VAL cc_start: 0.8509 (OUTLIER) cc_final: 0.8209 (m) REVERT: D 11 MET cc_start: 0.8904 (mtp) cc_final: 0.8559 (mtp) REVERT: D 90 PHE cc_start: 0.6749 (m-80) cc_final: 0.6264 (m-80) REVERT: D 105 LYS cc_start: 0.7661 (mtpt) cc_final: 0.6827 (mmtp) REVERT: E 15 SER cc_start: 0.7045 (t) cc_final: 0.6809 (p) REVERT: E 16 GLU cc_start: 0.5716 (tm-30) cc_final: 0.5107 (mm-30) REVERT: E 84 THR cc_start: 0.8804 (OUTLIER) cc_final: 0.8535 (p) REVERT: E 88 ARG cc_start: 0.8207 (tpp-160) cc_final: 0.7951 (mmt-90) REVERT: E 111 GLU cc_start: 0.7579 (tp30) cc_final: 0.7184 (tp30) REVERT: E 154 ASP cc_start: 0.5776 (t70) cc_final: 0.5064 (m-30) REVERT: E 176 ASP cc_start: 0.7721 (OUTLIER) cc_final: 0.7450 (t70) REVERT: E 189 THR cc_start: 0.8038 (m) cc_final: 0.7545 (p) REVERT: E 194 LYS cc_start: 0.8262 (tptt) cc_final: 0.7747 (mmtp) REVERT: E 197 GLU cc_start: 0.6728 (tm-30) cc_final: 0.5942 (tm-30) REVERT: E 198 GLU cc_start: 0.8114 (tt0) cc_final: 0.7627 (mm-30) REVERT: F 14 LYS cc_start: 0.7368 (tptp) cc_final: 0.6761 (mtpp) REVERT: F 26 GLN cc_start: 0.6614 (tt0) cc_final: 0.6148 (tt0) REVERT: F 55 ASP cc_start: 0.7878 (OUTLIER) cc_final: 0.7357 (m-30) REVERT: F 67 THR cc_start: 0.6936 (OUTLIER) cc_final: 0.6501 (p) REVERT: F 79 ARG cc_start: 0.6940 (ptt180) cc_final: 0.5839 (mtp-110) REVERT: F 87 LYS cc_start: 0.7842 (OUTLIER) cc_final: 0.7596 (ptmt) REVERT: F 111 ARG cc_start: 0.7180 (ttp80) cc_final: 0.6232 (ttm110) REVERT: F 133 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6448 (pt0) REVERT: F 136 ILE cc_start: 0.6883 (pt) cc_final: 0.6338 (pt) REVERT: G 61 TRP cc_start: 0.7599 (m100) cc_final: 0.7270 (m100) REVERT: G 72 ASN cc_start: 0.7159 (t0) cc_final: 0.6866 (t0) REVERT: G 74 MET cc_start: 0.6697 (ttt) cc_final: 0.6390 (ttt) REVERT: H 48 GLU cc_start: 0.6564 (tt0) cc_final: 0.6001 (mm-30) REVERT: I 16 MET cc_start: 0.2948 (mmp) cc_final: 0.2154 (tmm) REVERT: I 124 MET cc_start: 0.1754 (mtm) cc_final: 0.1181 (ptp) REVERT: J 3 THR cc_start: 0.7833 (OUTLIER) cc_final: 0.7403 (p) REVERT: J 52 ASP cc_start: 0.7690 (m-30) cc_final: 0.6616 (m-30) REVERT: J 96 ARG cc_start: 0.7546 (mmm160) cc_final: 0.6808 (mmp-170) REVERT: J 99 ARG cc_start: 0.7571 (mmm160) cc_final: 0.7265 (mmm160) REVERT: K 7 MET cc_start: 0.8634 (mtt) cc_final: 0.8380 (mmm) REVERT: K 37 ASP cc_start: 0.7263 (m-30) cc_final: 0.6526 (m-30) REVERT: K 88 ASN cc_start: 0.7695 (m110) cc_final: 0.7492 (m-40) REVERT: K 105 ARG cc_start: 0.7262 (tpp-160) cc_final: 0.7038 (tpp80) REVERT: K 108 ARG cc_start: 0.6886 (ttm-80) cc_final: 0.5817 (tmt-80) REVERT: K 113 MET cc_start: 0.7561 (mmm) cc_final: 0.7126 (mmm) REVERT: L 55 MET cc_start: 0.8297 (tpp) cc_final: 0.8083 (mmm) REVERT: L 129 LYS cc_start: 0.8011 (mttt) cc_final: 0.7608 (mmmt) REVERT: M 10 ARG cc_start: 0.8610 (mtp180) cc_final: 0.8390 (mtp180) REVERT: M 12 MET cc_start: 0.8561 (ttm) cc_final: 0.8271 (ttt) REVERT: M 28 PHE cc_start: 0.8128 (m-10) cc_final: 0.7801 (m-80) REVERT: M 82 MET cc_start: 0.8973 (mmp) cc_final: 0.8600 (mmp) REVERT: M 105 MET cc_start: 0.8440 (ttm) cc_final: 0.8226 (ttm) REVERT: M 115 GLU cc_start: 0.8191 (mp0) cc_final: 0.7976 (mp0) REVERT: M 127 LYS cc_start: 0.8266 (ttmm) cc_final: 0.7725 (tmtt) REVERT: N 11 ASN cc_start: 0.8681 (m-40) cc_final: 0.8169 (m-40) REVERT: N 18 GLN cc_start: 0.7515 (tt0) cc_final: 0.7195 (tt0) REVERT: N 27 SER cc_start: 0.8988 (m) cc_final: 0.8477 (p) REVERT: N 65 LEU cc_start: 0.8114 (mp) cc_final: 0.7877 (mt) REVERT: N 107 ASN cc_start: 0.8607 (t0) cc_final: 0.8173 (t0) REVERT: N 114 GLU cc_start: 0.8245 (pm20) cc_final: 0.8006 (pm20) REVERT: N 116 VAL cc_start: 0.6984 (t) cc_final: 0.6597 (m) REVERT: N 117 ASP cc_start: 0.7293 (OUTLIER) cc_final: 0.7039 (m-30) REVERT: O 8 ILE cc_start: 0.7656 (mt) cc_final: 0.7419 (mt) REVERT: P 6 GLN cc_start: 0.8122 (tt0) cc_final: 0.7633 (tp-100) REVERT: P 9 GLN cc_start: 0.6315 (tt0) cc_final: 0.5843 (pt0) REVERT: P 12 MET cc_start: 0.6813 (mtp) cc_final: 0.6548 (mtp) REVERT: P 28 LYS cc_start: 0.7624 (mttt) cc_final: 0.7149 (mptt) REVERT: P 47 ILE cc_start: 0.8689 (mm) cc_final: 0.8448 (mt) REVERT: P 70 GLU cc_start: 0.7513 (tt0) cc_final: 0.6804 (mt-10) REVERT: P 109 ILE cc_start: 0.7717 (pt) cc_final: 0.7516 (mt) REVERT: P 111 GLU cc_start: 0.8287 (tt0) cc_final: 0.7566 (tm-30) REVERT: Q 12 ARG cc_start: 0.7906 (ptm-80) cc_final: 0.7357 (ptm-80) REVERT: Q 88 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.5815 (tp30) REVERT: R 13 ARG cc_start: 0.7685 (ttp80) cc_final: 0.7229 (ttp80) REVERT: R 16 GLU cc_start: 0.7107 (tt0) cc_final: 0.6837 (tt0) REVERT: R 46 GLU cc_start: 0.6013 (mp0) cc_final: 0.5799 (mt-10) REVERT: R 102 SER cc_start: 0.5269 (m) cc_final: 0.4744 (p) REVERT: S 6 LYS cc_start: 0.8314 (ptpt) cc_final: 0.8022 (pttm) REVERT: S 18 ARG cc_start: 0.8308 (ttm110) cc_final: 0.7891 (mtm-85) REVERT: S 92 ARG cc_start: 0.7598 (ptp90) cc_final: 0.7164 (ttp80) REVERT: T 6 ARG cc_start: 0.7834 (ttp80) cc_final: 0.7466 (tpt90) REVERT: T 33 LYS cc_start: 0.7299 (mtpp) cc_final: 0.6703 (mtmt) REVERT: T 69 ARG cc_start: 0.7875 (ttp-110) cc_final: 0.6975 (ttt180) REVERT: T 78 SER cc_start: 0.8505 (m) cc_final: 0.7757 (t) REVERT: U 32 LYS cc_start: 0.8117 (mttt) cc_final: 0.7781 (mtmt) REVERT: U 57 ILE cc_start: 0.5906 (pt) cc_final: 0.5645 (mt) REVERT: U 73 ASN cc_start: 0.8083 (t0) cc_final: 0.7761 (t0) REVERT: U 98 ASN cc_start: 0.7612 (m110) cc_final: 0.7337 (m-40) REVERT: U 100 GLU cc_start: 0.6789 (mp0) cc_final: 0.6553 (mp0) REVERT: V 12 GLN cc_start: 0.7658 (pt0) cc_final: 0.7314 (pt0) REVERT: V 17 SER cc_start: 0.8753 (t) cc_final: 0.8499 (t) REVERT: V 38 LEU cc_start: 0.7552 (tp) cc_final: 0.7285 (mm) REVERT: V 43 ASP cc_start: 0.7994 (t70) cc_final: 0.7614 (t70) REVERT: V 45 ASP cc_start: 0.8185 (m-30) cc_final: 0.7970 (m-30) REVERT: V 70 ILE cc_start: 0.7443 (mt) cc_final: 0.7201 (mm) REVERT: V 90 ASP cc_start: 0.7037 (m-30) cc_final: 0.6806 (m-30) REVERT: W 71 LYS cc_start: 0.8405 (mttt) cc_final: 0.8064 (mtmt) REVERT: X 9 LYS cc_start: 0.8307 (mttp) cc_final: 0.7977 (mttm) REVERT: X 17 ARG cc_start: 0.8969 (mmt90) cc_final: 0.8561 (mmm-85) REVERT: X 45 PHE cc_start: 0.8453 (m-80) cc_final: 0.8071 (m-80) REVERT: Y 17 GLU cc_start: 0.7904 (tp30) cc_final: 0.7634 (tp30) REVERT: Y 39 GLN cc_start: 0.7189 (mt0) cc_final: 0.6415 (mm-40) REVERT: Y 45 GLN cc_start: 0.8088 (pt0) cc_final: 0.7634 (tm-30) REVERT: Z 35 VAL cc_start: 0.7481 (t) cc_final: 0.7130 (m) REVERT: Z 36 GLU cc_start: 0.7341 (mp0) cc_final: 0.7021 (mp0) REVERT: Z 48 ASN cc_start: 0.8510 (t0) cc_final: 0.8285 (t0) REVERT: Z 55 LYS cc_start: 0.7963 (mttt) cc_final: 0.7625 (mtpp) REVERT: 0 9 ARG cc_start: 0.8602 (mtt90) cc_final: 0.8384 (mtm180) REVERT: 0 30 ASP cc_start: 0.6375 (t70) cc_final: 0.6129 (t0) REVERT: 0 39 ARG cc_start: 0.8572 (mmm160) cc_final: 0.8364 (mmm160) REVERT: 1 22 THR cc_start: 0.8311 (p) cc_final: 0.8013 (t) REVERT: 4 8 LYS cc_start: 0.8454 (pttt) cc_final: 0.8216 (ptpt) REVERT: 4 18 LYS cc_start: 0.8396 (tttt) cc_final: 0.7480 (ttpp) REVERT: 4 24 ARG cc_start: 0.7617 (mtt90) cc_final: 0.7400 (mtt90) REVERT: 5 1 MET cc_start: 0.2089 (tpt) cc_final: 0.0799 (ttp) REVERT: 6 60 PHE cc_start: 0.5648 (t80) cc_final: 0.5348 (t80) REVERT: b 21 TYR cc_start: 0.8353 (OUTLIER) cc_final: 0.7305 (p90) REVERT: b 34 ARG cc_start: 0.5757 (OUTLIER) cc_final: 0.5538 (ptt-90) REVERT: b 65 LYS cc_start: 0.6554 (mtmm) cc_final: 0.6041 (mtmt) REVERT: b 105 THR cc_start: 0.8764 (OUTLIER) cc_final: 0.8525 (t) REVERT: b 109 SER cc_start: 0.7834 (t) cc_final: 0.7598 (p) REVERT: b 144 GLU cc_start: 0.8481 (tm-30) cc_final: 0.8225 (tm-30) REVERT: b 173 LYS cc_start: 0.7352 (tttt) cc_final: 0.7058 (ttmm) REVERT: b 176 ASN cc_start: 0.8024 (t0) cc_final: 0.7686 (m-40) REVERT: b 180 ILE cc_start: 0.6357 (OUTLIER) cc_final: 0.5772 (tp) REVERT: b 193 ASP cc_start: 0.7042 (p0) cc_final: 0.6679 (m-30) REVERT: c 17 TRP cc_start: 0.7779 (m-90) cc_final: 0.7298 (m-90) REVERT: c 35 ASP cc_start: 0.7646 (t70) cc_final: 0.7337 (m-30) REVERT: c 63 ILE cc_start: 0.7685 (mt) cc_final: 0.7440 (tt) REVERT: c 64 ARG cc_start: 0.6558 (mtt180) cc_final: 0.6092 (mmt180) REVERT: c 71 ARG cc_start: 0.7372 (mtt180) cc_final: 0.6666 (mmm160) REVERT: c 121 SER cc_start: 0.8446 (t) cc_final: 0.8062 (p) REVERT: c 134 LYS cc_start: 0.7312 (mttt) cc_final: 0.7067 (mtmm) REVERT: c 138 GLN cc_start: 0.7127 (mt0) cc_final: 0.6885 (mm-40) REVERT: c 139 ASN cc_start: 0.8015 (t0) cc_final: 0.7770 (p0) REVERT: c 151 GLU cc_start: 0.7922 (tt0) cc_final: 0.7659 (tt0) REVERT: c 166 TRP cc_start: 0.8638 (p-90) cc_final: 0.8203 (p-90) REVERT: c 168 ARG cc_start: 0.7944 (ptt-90) cc_final: 0.7505 (ptp-170) REVERT: c 184 ASN cc_start: 0.8508 (t0) cc_final: 0.8287 (t0) REVERT: c 186 SER cc_start: 0.8547 (m) cc_final: 0.7904 (t) REVERT: c 187 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7543 (pt0) REVERT: d 49 ASP cc_start: 0.6944 (m-30) cc_final: 0.6722 (m-30) REVERT: d 94 GLU cc_start: 0.5359 (mp0) cc_final: 0.5100 (mp0) REVERT: d 131 ILE cc_start: 0.6292 (mp) cc_final: 0.5922 (pt) REVERT: d 162 GLU cc_start: 0.5805 (mm-30) cc_final: 0.5470 (tp30) REVERT: d 169 TRP cc_start: 0.5869 (p90) cc_final: 0.5387 (p90) REVERT: d 203 TYR cc_start: 0.8512 (m-80) cc_final: 0.8298 (m-10) REVERT: d 205 LYS cc_start: 0.6849 (ptmt) cc_final: 0.6469 (ptmm) REVERT: e 12 GLU cc_start: 0.7677 (pt0) cc_final: 0.7361 (pm20) REVERT: e 19 ARG cc_start: 0.8114 (ttp-110) cc_final: 0.7904 (ttp-170) REVERT: e 51 LYS cc_start: 0.7733 (tttt) cc_final: 0.7201 (tttm) REVERT: e 68 ARG cc_start: 0.8377 (mmt90) cc_final: 0.8133 (mtm110) REVERT: e 69 ASN cc_start: 0.7273 (m-40) cc_final: 0.6539 (t0) REVERT: e 76 ASN cc_start: 0.7049 (t0) cc_final: 0.6621 (p0) REVERT: e 80 LEU cc_start: 0.8553 (mt) cc_final: 0.7946 (mt) REVERT: e 95 MET cc_start: 0.8217 (ptp) cc_final: 0.7930 (mtp) REVERT: f 14 GLN cc_start: 0.7196 (mt0) cc_final: 0.6457 (mt0) REVERT: f 21 MET cc_start: 0.6471 (mtp) cc_final: 0.6088 (ttm) REVERT: f 23 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7636 (tp30) REVERT: f 38 ARG cc_start: 0.5131 (mtp-110) cc_final: 0.4927 (ttt-90) REVERT: f 45 ARG cc_start: 0.7974 (ttt90) cc_final: 0.7736 (ttt-90) REVERT: f 51 ILE cc_start: 0.7125 (mt) cc_final: 0.6801 (mp) REVERT: f 56 LYS cc_start: 0.8202 (mttt) cc_final: 0.7883 (mttm) REVERT: f 58 HIS cc_start: 0.8509 (t70) cc_final: 0.7778 (t70) REVERT: f 73 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7718 (mt-10) REVERT: f 81 ASN cc_start: 0.6916 (m-40) cc_final: 0.6371 (m-40) REVERT: f 90 MET cc_start: 0.7700 (mmm) cc_final: 0.6448 (mpp) REVERT: g 8 GLN cc_start: 0.6824 (mt0) cc_final: 0.6476 (tm-30) REVERT: g 12 LEU cc_start: 0.7530 (mt) cc_final: 0.7012 (pt) REVERT: g 16 LYS cc_start: 0.7219 (mttt) cc_final: 0.6612 (ttpt) REVERT: g 17 PHE cc_start: 0.5652 (m-80) cc_final: 0.5078 (m-10) REVERT: g 21 LEU cc_start: 0.8547 (tp) cc_final: 0.8316 (tp) REVERT: g 22 LEU cc_start: 0.7910 (pp) cc_final: 0.7597 (mt) REVERT: g 73 GLU cc_start: 0.7466 (pt0) cc_final: 0.7140 (tp30) REVERT: g 95 ARG cc_start: 0.7726 (ttt180) cc_final: 0.7475 (mtt180) REVERT: g 142 ARG cc_start: 0.7706 (mmt90) cc_final: 0.7227 (mtm180) REVERT: h 26 MET cc_start: 0.7593 (ptp) cc_final: 0.7040 (ptp) REVERT: h 59 GLU cc_start: 0.7097 (tt0) cc_final: 0.6697 (pt0) REVERT: h 68 LYS cc_start: 0.7237 (ttpt) cc_final: 0.6652 (tppt) REVERT: h 78 SER cc_start: 0.8353 (t) cc_final: 0.8117 (t) REVERT: h 90 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7412 (mm-30) REVERT: i 30 ASN cc_start: 0.7397 (m110) cc_final: 0.7019 (m110) REVERT: i 79 ARG cc_start: 0.8199 (ttp80) cc_final: 0.7953 (ttt-90) REVERT: j 8 ILE cc_start: 0.8011 (mt) cc_final: 0.7806 (pt) REVERT: j 15 HIS cc_start: 0.7226 (p-80) cc_final: 0.6631 (p-80) REVERT: j 16 ARG cc_start: 0.7039 (OUTLIER) cc_final: 0.6575 (ptp90) REVERT: j 46 LYS cc_start: 0.8259 (mttt) cc_final: 0.8022 (mttp) REVERT: j 59 LYS cc_start: 0.8610 (tptm) cc_final: 0.8326 (tptt) REVERT: j 67 ILE cc_start: 0.7990 (mt) cc_final: 0.7683 (mp) REVERT: j 72 ARG cc_start: 0.7218 (mmt-90) cc_final: 0.6896 (mpt180) REVERT: j 96 VAL cc_start: 0.6550 (OUTLIER) cc_final: 0.6335 (t) REVERT: j 97 ASP cc_start: 0.7428 (t70) cc_final: 0.6849 (m-30) REVERT: k 80 ASN cc_start: 0.7487 (p0) cc_final: 0.7154 (p0) REVERT: k 93 GLU cc_start: 0.5123 (OUTLIER) cc_final: 0.4841 (pm20) REVERT: k 118 ASN cc_start: 0.7621 (OUTLIER) cc_final: 0.7193 (m110) REVERT: k 125 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.6998 (tmtt) REVERT: l 35 ARG cc_start: 0.7339 (ttm170) cc_final: 0.6659 (ttp-170) REVERT: l 45 ASN cc_start: 0.6695 (m110) cc_final: 0.6399 (m-40) REVERT: l 111 GLN cc_start: 0.7486 (mt0) cc_final: 0.6924 (mm-40) REVERT: m 2 ARG cc_start: 0.7068 (ttm170) cc_final: 0.6784 (tmt170) REVERT: m 11 HIS cc_start: 0.7890 (t70) cc_final: 0.7351 (m90) REVERT: m 49 GLU cc_start: 0.6449 (tm-30) cc_final: 0.5526 (mm-30) REVERT: m 91 ARG cc_start: 0.7266 (ptt180) cc_final: 0.6775 (ptm-80) REVERT: m 99 GLN cc_start: 0.8314 (OUTLIER) cc_final: 0.7411 (mp10) REVERT: m 102 LYS cc_start: 0.8336 (tttt) cc_final: 0.7910 (tttp) REVERT: n 15 LEU cc_start: 0.8173 (OUTLIER) cc_final: 0.7840 (tt) REVERT: n 47 LYS cc_start: 0.7753 (tttt) cc_final: 0.7421 (tptt) REVERT: n 62 ASN cc_start: 0.8194 (t0) cc_final: 0.7651 (t0) REVERT: o 23 SER cc_start: 0.8404 (t) cc_final: 0.7874 (p) REVERT: o 34 GLN cc_start: 0.8276 (tp-100) cc_final: 0.7960 (tp-100) REVERT: o 39 GLN cc_start: 0.6927 (mm-40) cc_final: 0.6503 (tt0) REVERT: p 5 ARG cc_start: 0.7416 (ptt180) cc_final: 0.6544 (ptt180) REVERT: p 25 ARG cc_start: 0.7194 (mtm180) cc_final: 0.6513 (mtm180) REVERT: p 31 ARG cc_start: 0.8482 (mtm-85) cc_final: 0.7956 (mtm110) REVERT: p 34 GLU cc_start: 0.7540 (pp20) cc_final: 0.7237 (pp20) REVERT: p 51 ARG cc_start: 0.7074 (mtt180) cc_final: 0.6842 (mtm-85) REVERT: p 53 ASP cc_start: 0.7038 (t70) cc_final: 0.6762 (t0) REVERT: p 57 ILE cc_start: 0.7128 (mm) cc_final: 0.6920 (mm) REVERT: p 61 VAL cc_start: 0.7528 (t) cc_final: 0.7284 (m) REVERT: q 61 ARG cc_start: 0.7691 (ttp-170) cc_final: 0.7486 (ttp-170) REVERT: q 71 SER cc_start: 0.8565 (m) cc_final: 0.8150 (t) REVERT: r 22 TYR cc_start: 0.7682 (p90) cc_final: 0.7432 (p90) REVERT: r 31 TYR cc_start: 0.7876 (m-80) cc_final: 0.7073 (m-80) REVERT: r 49 LYS cc_start: 0.7502 (ttpp) cc_final: 0.7137 (ttpt) REVERT: r 54 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7696 (mp) REVERT: s 37 SER cc_start: 0.8540 (p) cc_final: 0.8267 (m) REVERT: t 15 LYS cc_start: 0.7261 (tttm) cc_final: 0.7005 (ttmm) REVERT: t 20 ASN cc_start: 0.8352 (m-40) cc_final: 0.8100 (m110) REVERT: t 23 ARG cc_start: 0.7470 (mtp85) cc_final: 0.7229 (mtp85) REVERT: t 59 ARG cc_start: 0.7382 (ttm110) cc_final: 0.7011 (mtm110) REVERT: t 66 ILE cc_start: 0.7330 (mm) cc_final: 0.6742 (tt) REVERT: t 74 HIS cc_start: 0.7476 (m-70) cc_final: 0.7118 (m170) REVERT: t 84 LYS cc_start: 0.6700 (ttpt) cc_final: 0.6294 (mmtm) REVERT: u 20 ARG cc_start: 0.6520 (ttm110) cc_final: 0.6051 (tpt170) REVERT: u 45 LYS cc_start: 0.7299 (mttt) cc_final: 0.7008 (ttpp) REVERT: u 48 LYS cc_start: 0.7923 (mttt) cc_final: 0.7317 (mttt) REVERT: z 37 LYS cc_start: 0.6932 (tttt) cc_final: 0.6503 (tppt) REVERT: z 78 HIS cc_start: 0.6584 (t70) cc_final: 0.6136 (t-170) REVERT: z 117 GLU cc_start: 0.6992 (mt-10) cc_final: 0.6764 (tp30) REVERT: z 121 LEU cc_start: 0.6734 (OUTLIER) cc_final: 0.6520 (mt) REVERT: z 139 MET cc_start: 0.6443 (mtm) cc_final: 0.5960 (mmp) REVERT: z 152 GLU cc_start: 0.5450 (tt0) cc_final: 0.5055 (tp30) REVERT: z 171 ARG cc_start: 0.6023 (OUTLIER) cc_final: 0.5645 (mtm180) REVERT: z 194 PHE cc_start: 0.4825 (m-80) cc_final: 0.4456 (m-10) REVERT: z 201 GLU cc_start: 0.5382 (mt-10) cc_final: 0.4951 (tm-30) REVERT: z 211 LEU cc_start: 0.6111 (tp) cc_final: 0.5810 (tt) REVERT: z 217 VAL cc_start: 0.7300 (t) cc_final: 0.6981 (p) REVERT: z 232 GLU cc_start: 0.6001 (tt0) cc_final: 0.5791 (tt0) REVERT: z 245 VAL cc_start: 0.5359 (t) cc_final: 0.5107 (m) REVERT: z 264 LEU cc_start: 0.6512 (mp) cc_final: 0.6294 (tp) REVERT: z 269 ARG cc_start: 0.5278 (mtt90) cc_final: 0.3999 (mmm-85) REVERT: z 283 ARG cc_start: 0.5991 (tpp80) cc_final: 0.5705 (tpp80) REVERT: z 331 TYR cc_start: 0.6648 (m-80) cc_final: 0.6357 (m-80) REVERT: z 354 ASP cc_start: 0.6109 (m-30) cc_final: 0.5419 (p0) REVERT: z 373 ARG cc_start: 0.6731 (ptt180) cc_final: 0.6275 (ttp80) REVERT: z 382 THR cc_start: 0.7617 (p) cc_final: 0.7352 (t) outliers start: 248 outliers final: 155 residues processed: 1619 average time/residue: 1.4157 time to fit residues: 3961.0958 Evaluate side-chains 1512 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1333 time to evaluate : 6.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 125 SER Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 86 CYS Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 134 GLN Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 62 LEU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 43 ILE Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain N residue 117 ASP Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain P residue 11 GLN Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 59 GLU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 59 ASP Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 37 CYS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 34 ARG Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain d residue 200 VAL Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 93 GLU Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 125 LYS Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain n residue 4 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 13 THR Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 54 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 34 SER Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 79 VAL Chi-restraints excluded: chain z residue 121 LEU Chi-restraints excluded: chain z residue 171 ARG Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 360 VAL Chi-restraints excluded: chain z residue 369 ASP Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 548 optimal weight: 5.9990 chunk 306 optimal weight: 0.3980 chunk 820 optimal weight: 10.0000 chunk 671 optimal weight: 10.0000 chunk 272 optimal weight: 10.0000 chunk 987 optimal weight: 8.9990 chunk 1067 optimal weight: 7.9990 chunk 879 optimal weight: 4.9990 chunk 979 optimal weight: 4.9990 chunk 336 optimal weight: 6.9990 chunk 792 optimal weight: 10.0000 overall best weight: 4.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN F 134 GLN G 87 GLN H 11 ASN H 18 GLN J 128 ASN J 136 GLN O 98 GLN P 11 GLN ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 86 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN ** X 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 19 HIS 0 4 GLN 2 26 ASN 3 27 ASN 4 37 GLN 5 4 ASN b 88 GLN b 102 ASN b 189 ASN c 175 HIS ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 119 HIS d 151 GLN d 197 HIS e 72 ASN f 3 HIS f 17 GLN i 36 GLN ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 79 GLN r 30 ASN t 12 GLN t 47 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 81 GLN ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.3418 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.123 165441 Z= 0.311 Angle : 0.751 16.648 247157 Z= 0.404 Chirality : 0.040 0.413 31413 Planarity : 0.008 0.139 13500 Dihedral : 23.960 178.996 81862 Min Nonbonded Distance : 1.796 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.63 % Allowed : 9.62 % Favored : 89.75 % Rotamer: Outliers : 6.04 % Allowed : 17.33 % Favored : 76.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.10), residues: 6217 helix: -0.22 (0.11), residues: 1909 sheet: -2.19 (0.14), residues: 1137 loop : -2.42 (0.10), residues: 3171 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP g 102 HIS 0.013 0.002 HIS b 167 PHE 0.021 0.002 PHE t 30 TYR 0.030 0.002 TYR f 59 ARG 0.015 0.001 ARG f 24 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1717 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 1405 time to evaluate : 6.650 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: C 20 ASN cc_start: 0.8454 (t0) cc_final: 0.7852 (t0) REVERT: C 65 ASP cc_start: 0.8051 (t0) cc_final: 0.7677 (t70) REVERT: C 96 LYS cc_start: 0.8382 (tptt) cc_final: 0.7955 (tppt) REVERT: C 124 LYS cc_start: 0.7634 (tttt) cc_final: 0.6613 (mtmm) REVERT: C 131 MET cc_start: 0.8023 (mtm) cc_final: 0.7422 (mtm) REVERT: C 142 ASN cc_start: 0.8691 (t0) cc_final: 0.8205 (t0) REVERT: C 153 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8834 (mt) REVERT: C 166 ARG cc_start: 0.8859 (mtp85) cc_final: 0.8337 (mtp85) REVERT: C 170 TYR cc_start: 0.7427 (m-80) cc_final: 0.7007 (m-80) REVERT: C 180 MET cc_start: 0.8824 (mtm) cc_final: 0.8528 (mtt) REVERT: D 7 LYS cc_start: 0.7745 (ttmt) cc_final: 0.7503 (pttm) REVERT: D 83 ARG cc_start: 0.8489 (mmm-85) cc_final: 0.8277 (mmt90) REVERT: D 105 LYS cc_start: 0.7575 (mtpt) cc_final: 0.6738 (mmtp) REVERT: E 15 SER cc_start: 0.7060 (t) cc_final: 0.6825 (t) REVERT: E 73 ILE cc_start: 0.9130 (mt) cc_final: 0.8879 (mt) REVERT: E 88 ARG cc_start: 0.8225 (tpp-160) cc_final: 0.7947 (mmt-90) REVERT: E 156 ASN cc_start: 0.7666 (t0) cc_final: 0.7304 (t0) REVERT: E 194 LYS cc_start: 0.8234 (tptt) cc_final: 0.7620 (mmtp) REVERT: E 197 GLU cc_start: 0.6820 (tm-30) cc_final: 0.6082 (tm-30) REVERT: E 198 GLU cc_start: 0.8093 (tt0) cc_final: 0.7661 (mm-30) REVERT: F 14 LYS cc_start: 0.7525 (tptp) cc_final: 0.6837 (mtpp) REVERT: F 26 GLN cc_start: 0.6480 (tt0) cc_final: 0.6242 (tt0) REVERT: F 51 ASN cc_start: 0.6394 (m-40) cc_final: 0.5773 (t0) REVERT: F 55 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7244 (m-30) REVERT: F 79 ARG cc_start: 0.6582 (ptt180) cc_final: 0.5679 (mtp-110) REVERT: F 111 ARG cc_start: 0.7139 (ttp80) cc_final: 0.6249 (ttm110) REVERT: F 134 GLN cc_start: 0.6336 (OUTLIER) cc_final: 0.5988 (mp10) REVERT: G 51 PHE cc_start: 0.6157 (m-10) cc_final: 0.5916 (m-10) REVERT: G 61 TRP cc_start: 0.7890 (m100) cc_final: 0.7612 (m100) REVERT: G 68 ARG cc_start: 0.6728 (OUTLIER) cc_final: 0.4794 (tpt170) REVERT: G 80 GLU cc_start: 0.6688 (mp0) cc_final: 0.6268 (mp0) REVERT: G 129 GLU cc_start: 0.6985 (tt0) cc_final: 0.6270 (tm-30) REVERT: H 48 GLU cc_start: 0.6483 (tt0) cc_final: 0.6058 (mm-30) REVERT: I 124 MET cc_start: 0.1630 (mtm) cc_final: 0.1273 (ptm) REVERT: J 3 THR cc_start: 0.7805 (OUTLIER) cc_final: 0.7350 (p) REVERT: J 80 HIS cc_start: 0.8255 (OUTLIER) cc_final: 0.7789 (m-70) REVERT: J 96 ARG cc_start: 0.7496 (mmm160) cc_final: 0.6747 (mmp-170) REVERT: J 99 ARG cc_start: 0.7485 (mmm160) cc_final: 0.7249 (mmm160) REVERT: K 7 MET cc_start: 0.8541 (mtt) cc_final: 0.8333 (mmm) REVERT: K 37 ASP cc_start: 0.7560 (m-30) cc_final: 0.7069 (m-30) REVERT: L 129 LYS cc_start: 0.8134 (mttt) cc_final: 0.7683 (mmmt) REVERT: M 10 ARG cc_start: 0.8468 (mtp180) cc_final: 0.7934 (ttm110) REVERT: M 12 MET cc_start: 0.8579 (ttm) cc_final: 0.8329 (ttt) REVERT: M 63 ILE cc_start: 0.8341 (mt) cc_final: 0.8048 (mm) REVERT: M 76 LYS cc_start: 0.7908 (OUTLIER) cc_final: 0.6649 (mptt) REVERT: M 82 MET cc_start: 0.8843 (mmp) cc_final: 0.8430 (mmp) REVERT: M 105 MET cc_start: 0.8396 (ttm) cc_final: 0.8142 (ttm) REVERT: M 127 LYS cc_start: 0.8101 (ttmm) cc_final: 0.7627 (tmtt) REVERT: N 11 ASN cc_start: 0.8657 (m-40) cc_final: 0.8144 (m-40) REVERT: N 18 GLN cc_start: 0.7675 (tt0) cc_final: 0.7464 (mt0) REVERT: N 107 ASN cc_start: 0.8509 (t0) cc_final: 0.8070 (t0) REVERT: N 114 GLU cc_start: 0.8190 (pm20) cc_final: 0.7856 (pm20) REVERT: N 117 ASP cc_start: 0.7253 (OUTLIER) cc_final: 0.6839 (p0) REVERT: P 6 GLN cc_start: 0.8121 (tt0) cc_final: 0.7734 (tp-100) REVERT: P 9 GLN cc_start: 0.6480 (tt0) cc_final: 0.6027 (pt0) REVERT: P 26 GLU cc_start: 0.8235 (tp30) cc_final: 0.8030 (tp30) REVERT: P 65 ASN cc_start: 0.7338 (p0) cc_final: 0.7057 (p0) REVERT: P 109 ILE cc_start: 0.7853 (pt) cc_final: 0.7625 (mt) REVERT: P 111 GLU cc_start: 0.8164 (tt0) cc_final: 0.7538 (tm-30) REVERT: Q 12 ARG cc_start: 0.7860 (ptm-80) cc_final: 0.7410 (ptm-80) REVERT: Q 88 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.5727 (tp30) REVERT: Q 93 ILE cc_start: 0.8753 (mt) cc_final: 0.8546 (mm) REVERT: R 13 ARG cc_start: 0.7660 (ttp80) cc_final: 0.7263 (ttp80) REVERT: R 16 GLU cc_start: 0.6951 (tt0) cc_final: 0.6684 (tt0) REVERT: R 48 LYS cc_start: 0.7661 (mttt) cc_final: 0.7050 (pttm) REVERT: R 53 PHE cc_start: 0.6773 (m-80) cc_final: 0.6285 (m-80) REVERT: S 6 LYS cc_start: 0.8220 (ptpt) cc_final: 0.7969 (pttm) REVERT: S 11 ARG cc_start: 0.7343 (tpt170) cc_final: 0.7094 (tpp-160) REVERT: S 92 ARG cc_start: 0.7522 (ptp90) cc_final: 0.7102 (ttp-110) REVERT: T 6 ARG cc_start: 0.7784 (ttp80) cc_final: 0.7470 (tpt90) REVERT: T 33 LYS cc_start: 0.7371 (mtpp) cc_final: 0.6668 (mtmt) REVERT: T 39 THR cc_start: 0.7658 (p) cc_final: 0.7423 (t) REVERT: T 69 ARG cc_start: 0.8008 (ttp-110) cc_final: 0.7038 (ttt180) REVERT: T 78 SER cc_start: 0.8628 (m) cc_final: 0.7765 (t) REVERT: T 84 TYR cc_start: 0.8390 (m-80) cc_final: 0.8092 (m-80) REVERT: U 20 LYS cc_start: 0.7685 (mttt) cc_final: 0.7108 (mmmt) REVERT: U 32 LYS cc_start: 0.8287 (mttt) cc_final: 0.7998 (mtmt) REVERT: U 57 ILE cc_start: 0.5995 (pt) cc_final: 0.5684 (mt) REVERT: V 12 GLN cc_start: 0.7726 (pt0) cc_final: 0.7249 (pt0) REVERT: V 17 SER cc_start: 0.8723 (t) cc_final: 0.8489 (t) REVERT: V 38 LEU cc_start: 0.7466 (tp) cc_final: 0.7251 (mm) REVERT: V 43 ASP cc_start: 0.8154 (t70) cc_final: 0.7567 (t70) REVERT: V 45 ASP cc_start: 0.8092 (m-30) cc_final: 0.7501 (m-30) REVERT: V 70 ILE cc_start: 0.7393 (mt) cc_final: 0.7093 (mm) REVERT: V 71 LYS cc_start: 0.7914 (mmtm) cc_final: 0.7706 (mmtt) REVERT: W 71 LYS cc_start: 0.8515 (mttt) cc_final: 0.8112 (mtmt) REVERT: X 17 ARG cc_start: 0.8951 (mmt90) cc_final: 0.8520 (mmm-85) REVERT: X 45 PHE cc_start: 0.8370 (m-80) cc_final: 0.8080 (m-80) REVERT: X 55 MET cc_start: 0.8248 (mtp) cc_final: 0.7456 (mtp) REVERT: X 71 ARG cc_start: 0.7682 (ttm110) cc_final: 0.7462 (ttm110) REVERT: Y 17 GLU cc_start: 0.7878 (tp30) cc_final: 0.7663 (tp30) REVERT: Y 39 GLN cc_start: 0.6878 (mt0) cc_final: 0.6395 (mt0) REVERT: Y 45 GLN cc_start: 0.8209 (pt0) cc_final: 0.7837 (tm-30) REVERT: Z 48 ASN cc_start: 0.8516 (t0) cc_final: 0.8310 (t0) REVERT: Z 55 LYS cc_start: 0.8112 (mttt) cc_final: 0.7825 (mtpp) REVERT: 0 11 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7754 (tptt) REVERT: 0 36 LYS cc_start: 0.8231 (mttt) cc_final: 0.7531 (mmtm) REVERT: 1 22 THR cc_start: 0.8346 (p) cc_final: 0.8048 (t) REVERT: 2 6 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8477 (mm110) REVERT: 4 8 LYS cc_start: 0.8383 (pttt) cc_final: 0.7931 (ptpt) REVERT: 4 18 LYS cc_start: 0.8380 (tttt) cc_final: 0.7522 (ttpp) REVERT: 4 24 ARG cc_start: 0.7549 (mtt90) cc_final: 0.7349 (mtt90) REVERT: 4 30 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8274 (mt-10) REVERT: 5 1 MET cc_start: 0.2532 (tpt) cc_final: 0.0479 (ttm) REVERT: b 21 TYR cc_start: 0.8431 (OUTLIER) cc_final: 0.7293 (p90) REVERT: b 65 LYS cc_start: 0.6611 (mtmm) cc_final: 0.5861 (mtmt) REVERT: b 109 SER cc_start: 0.8047 (t) cc_final: 0.7740 (p) REVERT: b 141 GLU cc_start: 0.8795 (pt0) cc_final: 0.7760 (mm-30) REVERT: b 144 GLU cc_start: 0.8528 (tm-30) cc_final: 0.8308 (tm-30) REVERT: b 173 LYS cc_start: 0.7302 (tttt) cc_final: 0.6905 (ttmm) REVERT: b 176 ASN cc_start: 0.7977 (t0) cc_final: 0.7626 (m-40) REVERT: b 180 ILE cc_start: 0.6599 (OUTLIER) cc_final: 0.6151 (tt) REVERT: b 193 ASP cc_start: 0.7004 (p0) cc_final: 0.6612 (m-30) REVERT: b 196 ASP cc_start: 0.6729 (m-30) cc_final: 0.6345 (p0) REVERT: b 197 PHE cc_start: 0.7145 (m-80) cc_final: 0.6666 (m-10) REVERT: b 207 ARG cc_start: 0.5789 (ptp-170) cc_final: 0.5407 (ptm160) REVERT: c 35 ASP cc_start: 0.7927 (t70) cc_final: 0.7546 (m-30) REVERT: c 63 ILE cc_start: 0.7962 (mt) cc_final: 0.7751 (tt) REVERT: c 64 ARG cc_start: 0.6595 (mtt180) cc_final: 0.6284 (mmt180) REVERT: c 71 ARG cc_start: 0.7329 (mtt180) cc_final: 0.6604 (mmm160) REVERT: c 81 GLU cc_start: 0.5472 (tm-30) cc_final: 0.5160 (tm-30) REVERT: c 121 SER cc_start: 0.8441 (t) cc_final: 0.8065 (p) REVERT: c 138 GLN cc_start: 0.7087 (mt0) cc_final: 0.6756 (mm-40) REVERT: c 151 GLU cc_start: 0.8011 (tt0) cc_final: 0.7676 (tt0) REVERT: c 166 TRP cc_start: 0.8690 (p-90) cc_final: 0.8308 (p-90) REVERT: c 168 ARG cc_start: 0.7734 (ptt-90) cc_final: 0.7171 (ptm-80) REVERT: c 169 GLU cc_start: 0.6812 (mp0) cc_final: 0.6482 (mt-10) REVERT: c 186 SER cc_start: 0.8541 (m) cc_final: 0.7959 (t) REVERT: c 187 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7538 (pt0) REVERT: d 49 ASP cc_start: 0.6989 (m-30) cc_final: 0.6612 (t70) REVERT: d 53 GLN cc_start: 0.7229 (pt0) cc_final: 0.6945 (mt0) REVERT: d 59 LYS cc_start: 0.6553 (ttpt) cc_final: 0.6320 (ttmt) REVERT: d 68 GLU cc_start: 0.7652 (tp30) cc_final: 0.7311 (tp30) REVERT: d 103 ARG cc_start: 0.6214 (mmt180) cc_final: 0.5606 (mmm160) REVERT: d 130 ASN cc_start: 0.6352 (m-40) cc_final: 0.6087 (m-40) REVERT: d 131 ILE cc_start: 0.6042 (mp) cc_final: 0.5766 (tt) REVERT: d 159 GLU cc_start: 0.6691 (tp30) cc_final: 0.6155 (tp30) REVERT: d 162 GLU cc_start: 0.5969 (mm-30) cc_final: 0.5302 (tt0) REVERT: e 19 ARG cc_start: 0.8134 (ttp-110) cc_final: 0.7712 (ttp-170) REVERT: e 51 LYS cc_start: 0.7651 (tttt) cc_final: 0.7410 (ttpp) REVERT: e 60 GLN cc_start: 0.7647 (mp10) cc_final: 0.7079 (mp10) REVERT: e 68 ARG cc_start: 0.8277 (mmt90) cc_final: 0.7968 (mtm110) REVERT: e 111 ARG cc_start: 0.7114 (OUTLIER) cc_final: 0.5976 (ttp-170) REVERT: e 114 LEU cc_start: 0.8078 (mt) cc_final: 0.7591 (mt) REVERT: e 115 GLU cc_start: 0.7357 (pt0) cc_final: 0.7069 (pt0) REVERT: e 158 LYS cc_start: 0.6250 (mtmm) cc_final: 0.5990 (ptpt) REVERT: f 75 GLU cc_start: 0.7064 (tt0) cc_final: 0.6826 (tm-30) REVERT: f 81 ASN cc_start: 0.6644 (m-40) cc_final: 0.6126 (m-40) REVERT: g 12 LEU cc_start: 0.7451 (mt) cc_final: 0.6887 (pt) REVERT: g 16 LYS cc_start: 0.7276 (mttt) cc_final: 0.6868 (tttm) REVERT: g 21 LEU cc_start: 0.8693 (tp) cc_final: 0.8373 (tp) REVERT: g 58 LEU cc_start: 0.6796 (pt) cc_final: 0.6495 (tp) REVERT: g 73 GLU cc_start: 0.7254 (pt0) cc_final: 0.6986 (tp30) REVERT: g 100 MET cc_start: 0.7715 (mtm) cc_final: 0.7438 (mtt) REVERT: g 128 GLU cc_start: 0.6834 (mm-30) cc_final: 0.6624 (pm20) REVERT: g 142 ARG cc_start: 0.7863 (mmt90) cc_final: 0.7546 (mtm180) REVERT: h 26 MET cc_start: 0.7212 (ptp) cc_final: 0.6786 (ptp) REVERT: h 68 LYS cc_start: 0.7324 (ttpt) cc_final: 0.6731 (tppt) REVERT: h 90 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7280 (mm-30) REVERT: i 30 ASN cc_start: 0.7458 (m110) cc_final: 0.7193 (m110) REVERT: j 15 HIS cc_start: 0.7300 (p-80) cc_final: 0.6618 (p-80) REVERT: j 16 ARG cc_start: 0.7060 (OUTLIER) cc_final: 0.6335 (ptp90) REVERT: j 46 LYS cc_start: 0.8351 (mttt) cc_final: 0.8059 (mttp) REVERT: j 59 LYS cc_start: 0.8518 (tptm) cc_final: 0.8306 (tptt) REVERT: j 67 ILE cc_start: 0.8003 (mt) cc_final: 0.7736 (mp) REVERT: k 80 ASN cc_start: 0.7573 (p0) cc_final: 0.7095 (p0) REVERT: k 105 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7634 (tpp80) REVERT: k 118 ASN cc_start: 0.7667 (OUTLIER) cc_final: 0.7367 (m110) REVERT: l 35 ARG cc_start: 0.7402 (ttm170) cc_final: 0.6864 (tpt-90) REVERT: l 45 ASN cc_start: 0.6743 (m110) cc_final: 0.6314 (m-40) REVERT: l 55 ARG cc_start: 0.7627 (tpt170) cc_final: 0.6899 (ttp-110) REVERT: l 111 GLN cc_start: 0.7297 (mt0) cc_final: 0.6888 (mm-40) REVERT: m 2 ARG cc_start: 0.7279 (ttm170) cc_final: 0.6896 (tmt170) REVERT: m 12 LYS cc_start: 0.7772 (mtpt) cc_final: 0.7262 (mtmm) REVERT: m 49 GLU cc_start: 0.6752 (tm-30) cc_final: 0.5768 (mm-30) REVERT: m 91 ARG cc_start: 0.7252 (ptt180) cc_final: 0.6636 (ptp-170) REVERT: m 99 GLN cc_start: 0.8122 (OUTLIER) cc_final: 0.6860 (mp10) REVERT: n 15 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7699 (tt) REVERT: n 47 LYS cc_start: 0.7688 (tttt) cc_final: 0.7373 (tptt) REVERT: n 62 ASN cc_start: 0.8299 (t0) cc_final: 0.7861 (t0) REVERT: o 34 GLN cc_start: 0.8307 (tp-100) cc_final: 0.7984 (tp-100) REVERT: o 39 GLN cc_start: 0.7061 (mm-40) cc_final: 0.6613 (tt0) REVERT: p 5 ARG cc_start: 0.7084 (ptt180) cc_final: 0.6706 (ptt180) REVERT: p 25 ARG cc_start: 0.7281 (mtm180) cc_final: 0.6677 (mtm180) REVERT: p 31 ARG cc_start: 0.8587 (mtm-85) cc_final: 0.8249 (mtm110) REVERT: p 34 GLU cc_start: 0.7534 (pp20) cc_final: 0.6965 (pp20) REVERT: p 61 VAL cc_start: 0.7552 (t) cc_final: 0.7325 (m) REVERT: q 26 ARG cc_start: 0.7252 (ptm-80) cc_final: 0.6843 (mtm110) REVERT: q 59 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6829 (mp0) REVERT: q 71 SER cc_start: 0.8514 (m) cc_final: 0.8220 (t) REVERT: r 34 GLU cc_start: 0.6806 (tm-30) cc_final: 0.6475 (tm-30) REVERT: r 54 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7923 (mp) REVERT: s 36 ARG cc_start: 0.8224 (OUTLIER) cc_final: 0.7421 (ptt180) REVERT: s 57 VAL cc_start: 0.6769 (t) cc_final: 0.6322 (p) REVERT: t 15 LYS cc_start: 0.7237 (tttm) cc_final: 0.6786 (ttmm) REVERT: t 20 ASN cc_start: 0.8313 (m-40) cc_final: 0.8091 (m110) REVERT: t 58 ASP cc_start: 0.8031 (OUTLIER) cc_final: 0.7495 (t0) REVERT: t 66 ILE cc_start: 0.7416 (mm) cc_final: 0.6873 (tt) REVERT: t 74 HIS cc_start: 0.7107 (m-70) cc_final: 0.6750 (m170) REVERT: t 84 LYS cc_start: 0.6803 (ttpt) cc_final: 0.6351 (mmtm) REVERT: u 44 ARG cc_start: 0.7571 (mpt180) cc_final: 0.7361 (mmt180) REVERT: u 45 LYS cc_start: 0.7325 (mttt) cc_final: 0.7086 (ttpp) REVERT: z 37 LYS cc_start: 0.6857 (tttt) cc_final: 0.6195 (ptmt) REVERT: z 78 HIS cc_start: 0.6709 (t70) cc_final: 0.6166 (t-170) REVERT: z 117 GLU cc_start: 0.7063 (mt-10) cc_final: 0.6777 (tp30) REVERT: z 121 LEU cc_start: 0.6624 (mt) cc_final: 0.6356 (mt) REVERT: z 139 MET cc_start: 0.6410 (mtm) cc_final: 0.5599 (mmp) REVERT: z 151 MET cc_start: 0.6211 (tmm) cc_final: 0.5682 (mpp) REVERT: z 152 GLU cc_start: 0.5527 (tt0) cc_final: 0.5005 (tp30) REVERT: z 171 ARG cc_start: 0.5538 (ptp-110) cc_final: 0.4900 (ptm160) REVERT: z 194 PHE cc_start: 0.4889 (m-80) cc_final: 0.4642 (m-10) REVERT: z 201 GLU cc_start: 0.5464 (mt-10) cc_final: 0.4967 (tm-30) REVERT: z 211 LEU cc_start: 0.5884 (tp) cc_final: 0.5616 (tt) REVERT: z 232 GLU cc_start: 0.6187 (tt0) cc_final: 0.5893 (tt0) REVERT: z 249 GLU cc_start: 0.4068 (OUTLIER) cc_final: 0.3836 (tm-30) REVERT: z 331 TYR cc_start: 0.6612 (m-80) cc_final: 0.6167 (m-80) REVERT: z 349 MET cc_start: 0.1187 (tpp) cc_final: 0.0675 (pmm) REVERT: z 354 ASP cc_start: 0.6239 (m-30) cc_final: 0.5535 (p0) REVERT: z 360 VAL cc_start: 0.6680 (OUTLIER) cc_final: 0.6136 (p) REVERT: z 373 ARG cc_start: 0.6716 (ptt180) cc_final: 0.6315 (ttp80) REVERT: z 382 THR cc_start: 0.7539 (p) cc_final: 0.7201 (t) outliers start: 312 outliers final: 197 residues processed: 1583 average time/residue: 1.3624 time to fit residues: 3718.0540 Evaluate side-chains 1530 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1312 time to evaluate : 8.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 86 CYS Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 134 GLN Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 62 LEU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 43 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 54 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain N residue 117 ASP Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 36 TYR Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain P residue 11 GLN Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 47 ILE Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 67 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain 0 residue 4 GLN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 1 residue 21 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 28 LEU Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 6 residue 22 MET Chi-restraints excluded: chain 6 residue 37 CYS Chi-restraints excluded: chain 6 residue 57 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 111 ARG Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 159 SER Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 62 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 90 VAL Chi-restraints excluded: chain g residue 93 VAL Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 14 SER Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain n residue 4 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 35 SER Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 54 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 34 SER Chi-restraints excluded: chain s residue 36 ARG Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 58 ASP Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 79 VAL Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 360 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 976 optimal weight: 4.9990 chunk 742 optimal weight: 10.0000 chunk 512 optimal weight: 10.0000 chunk 109 optimal weight: 30.0000 chunk 471 optimal weight: 0.4980 chunk 663 optimal weight: 30.0000 chunk 991 optimal weight: 3.9990 chunk 1049 optimal weight: 5.9990 chunk 518 optimal weight: 0.7980 chunk 939 optimal weight: 10.0000 chunk 282 optimal weight: 10.0000 overall best weight: 3.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 94 GLN H 11 ASN K 88 ASN K 89 ASN O 19 GLN O 98 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 24 ASN Y 27 ASN 0 5 ASN b 18 GLN b 167 HIS c 2 GLN ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN i 109 GLN o 79 GLN r 30 ASN t 12 GLN t 47 GLN t 60 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7838 moved from start: 0.3830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.123 165441 Z= 0.234 Angle : 0.691 14.928 247157 Z= 0.375 Chirality : 0.037 0.397 31413 Planarity : 0.007 0.130 13500 Dihedral : 23.838 179.007 81844 Min Nonbonded Distance : 1.836 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.56 % Allowed : 8.00 % Favored : 91.44 % Rotamer: Outliers : 5.56 % Allowed : 19.75 % Favored : 74.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.10), residues: 6217 helix: 0.10 (0.12), residues: 1927 sheet: -1.88 (0.14), residues: 1130 loop : -2.27 (0.10), residues: 3160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 212 HIS 0.015 0.001 HIS b 167 PHE 0.020 0.002 PHE V 26 TYR 0.027 0.002 TYR d 75 ARG 0.009 0.001 ARG u 33 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1641 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 1354 time to evaluate : 6.479 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: C 12 ARG cc_start: 0.8141 (tpt170) cc_final: 0.7674 (tpt-90) REVERT: C 20 ASN cc_start: 0.8514 (t0) cc_final: 0.7923 (t0) REVERT: C 65 ASP cc_start: 0.7993 (t0) cc_final: 0.7631 (t0) REVERT: C 96 LYS cc_start: 0.8341 (tptt) cc_final: 0.7946 (tppt) REVERT: C 124 LYS cc_start: 0.7622 (tttt) cc_final: 0.6577 (mtmm) REVERT: C 131 MET cc_start: 0.7991 (mtm) cc_final: 0.7651 (mtm) REVERT: C 142 ASN cc_start: 0.8659 (t0) cc_final: 0.8204 (t0) REVERT: C 166 ARG cc_start: 0.8923 (mtp85) cc_final: 0.8405 (mtp85) REVERT: C 170 TYR cc_start: 0.7355 (m-80) cc_final: 0.7071 (m-80) REVERT: C 180 MET cc_start: 0.8885 (mtm) cc_final: 0.8548 (mtt) REVERT: C 263 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.6908 (m-30) REVERT: D 7 LYS cc_start: 0.7675 (ttmt) cc_final: 0.7299 (pttm) REVERT: D 83 ARG cc_start: 0.8415 (mmm-85) cc_final: 0.8180 (mmt90) REVERT: D 137 SER cc_start: 0.9458 (m) cc_final: 0.9176 (p) REVERT: D 168 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8161 (mt-10) REVERT: E 73 ILE cc_start: 0.9177 (OUTLIER) cc_final: 0.8927 (mt) REVERT: E 88 ARG cc_start: 0.8136 (tpp-160) cc_final: 0.7862 (mmt-90) REVERT: E 144 GLU cc_start: 0.7212 (mp0) cc_final: 0.6848 (mp0) REVERT: E 154 ASP cc_start: 0.6762 (t0) cc_final: 0.6465 (t70) REVERT: E 194 LYS cc_start: 0.8299 (tptt) cc_final: 0.7672 (mmtp) REVERT: E 197 GLU cc_start: 0.6763 (tm-30) cc_final: 0.6052 (tm-30) REVERT: E 198 GLU cc_start: 0.8043 (tt0) cc_final: 0.7651 (mm-30) REVERT: F 10 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7058 (mm-30) REVERT: F 14 LYS cc_start: 0.7532 (tptp) cc_final: 0.6861 (mtpp) REVERT: F 26 GLN cc_start: 0.6519 (tt0) cc_final: 0.6238 (tt0) REVERT: F 55 ASP cc_start: 0.7852 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: F 67 THR cc_start: 0.6857 (OUTLIER) cc_final: 0.6493 (p) REVERT: F 79 ARG cc_start: 0.6514 (ptt180) cc_final: 0.5692 (mtp-110) REVERT: F 111 ARG cc_start: 0.6938 (ttp80) cc_final: 0.6065 (ttm110) REVERT: F 162 ASP cc_start: 0.7652 (p0) cc_final: 0.7181 (m-30) REVERT: G 51 PHE cc_start: 0.6256 (m-10) cc_final: 0.5948 (m-10) REVERT: G 61 TRP cc_start: 0.7663 (m100) cc_final: 0.7345 (m100) REVERT: G 68 ARG cc_start: 0.6714 (OUTLIER) cc_final: 0.4549 (tpt170) REVERT: G 80 GLU cc_start: 0.6712 (mp0) cc_final: 0.6289 (mp0) REVERT: G 129 GLU cc_start: 0.7088 (tt0) cc_final: 0.6287 (tm-30) REVERT: G 150 TYR cc_start: 0.8339 (m-80) cc_final: 0.8049 (m-80) REVERT: H 8 LYS cc_start: 0.7875 (mttp) cc_final: 0.7539 (mttm) REVERT: H 48 GLU cc_start: 0.6111 (tt0) cc_final: 0.5671 (mm-30) REVERT: I 124 MET cc_start: 0.1582 (mtm) cc_final: 0.1135 (ttt) REVERT: I 135 MET cc_start: 0.1942 (tpt) cc_final: 0.0350 (mtt) REVERT: J 3 THR cc_start: 0.7792 (OUTLIER) cc_final: 0.7352 (p) REVERT: J 49 ASP cc_start: 0.7915 (t0) cc_final: 0.7528 (t0) REVERT: J 80 HIS cc_start: 0.8204 (OUTLIER) cc_final: 0.7687 (m-70) REVERT: J 96 ARG cc_start: 0.7367 (mmm160) cc_final: 0.6679 (mmp-170) REVERT: J 99 ARG cc_start: 0.7492 (mmm160) cc_final: 0.7160 (mmm160) REVERT: K 37 ASP cc_start: 0.7542 (m-30) cc_final: 0.7036 (m-30) REVERT: L 3 LEU cc_start: 0.8650 (tp) cc_final: 0.8392 (mt) REVERT: L 129 LYS cc_start: 0.8070 (mttt) cc_final: 0.7583 (mmmt) REVERT: M 10 ARG cc_start: 0.8461 (mtp180) cc_final: 0.7922 (ttm110) REVERT: M 12 MET cc_start: 0.8587 (ttm) cc_final: 0.8292 (ttt) REVERT: M 36 VAL cc_start: 0.8116 (OUTLIER) cc_final: 0.7771 (m) REVERT: M 63 ILE cc_start: 0.8349 (mt) cc_final: 0.7944 (mm) REVERT: M 105 MET cc_start: 0.8437 (ttm) cc_final: 0.8215 (ttm) REVERT: N 11 ASN cc_start: 0.8657 (m-40) cc_final: 0.8162 (m-40) REVERT: N 18 GLN cc_start: 0.7727 (tt0) cc_final: 0.7189 (tt0) REVERT: N 107 ASN cc_start: 0.8539 (t0) cc_final: 0.8117 (t0) REVERT: N 114 GLU cc_start: 0.8209 (pm20) cc_final: 0.7866 (pm20) REVERT: O 98 GLN cc_start: 0.8141 (mt0) cc_final: 0.7813 (mm-40) REVERT: P 6 GLN cc_start: 0.8154 (tt0) cc_final: 0.7656 (tp-100) REVERT: P 9 GLN cc_start: 0.6428 (tt0) cc_final: 0.6074 (pt0) REVERT: P 26 GLU cc_start: 0.8262 (tp30) cc_final: 0.7872 (tp30) REVERT: P 109 ILE cc_start: 0.7924 (OUTLIER) cc_final: 0.7703 (mt) REVERT: P 111 GLU cc_start: 0.8293 (tt0) cc_final: 0.7585 (tm-30) REVERT: Q 12 ARG cc_start: 0.7876 (ptm-80) cc_final: 0.7478 (ptm-80) REVERT: Q 88 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.5770 (tp30) REVERT: R 13 ARG cc_start: 0.7713 (ttp80) cc_final: 0.7308 (ttp80) REVERT: R 48 LYS cc_start: 0.7878 (mttt) cc_final: 0.7015 (pttm) REVERT: R 53 PHE cc_start: 0.6795 (m-80) cc_final: 0.6243 (m-80) REVERT: S 6 LYS cc_start: 0.8258 (ptpt) cc_final: 0.8005 (pttm) REVERT: S 78 GLU cc_start: 0.8613 (pt0) cc_final: 0.8184 (pt0) REVERT: S 92 ARG cc_start: 0.7444 (ptp90) cc_final: 0.7050 (ttp-110) REVERT: T 6 ARG cc_start: 0.7854 (ttp80) cc_final: 0.7539 (tpt90) REVERT: T 33 LYS cc_start: 0.7551 (mtpp) cc_final: 0.6870 (mtmt) REVERT: T 39 THR cc_start: 0.7744 (p) cc_final: 0.7469 (t) REVERT: T 69 ARG cc_start: 0.8087 (ttp-110) cc_final: 0.7060 (ttt180) REVERT: T 78 SER cc_start: 0.8435 (m) cc_final: 0.7419 (t) REVERT: U 20 LYS cc_start: 0.7696 (mttt) cc_final: 0.7124 (mmmt) REVERT: U 32 LYS cc_start: 0.8198 (mttt) cc_final: 0.7797 (mtmt) REVERT: U 57 ILE cc_start: 0.6060 (pt) cc_final: 0.5752 (mt) REVERT: V 12 GLN cc_start: 0.7655 (pt0) cc_final: 0.7208 (pt0) REVERT: V 17 SER cc_start: 0.8672 (t) cc_final: 0.8415 (t) REVERT: V 38 LEU cc_start: 0.7424 (tp) cc_final: 0.7184 (mm) REVERT: V 43 ASP cc_start: 0.7998 (t70) cc_final: 0.7605 (t70) REVERT: V 45 ASP cc_start: 0.7956 (m-30) cc_final: 0.7561 (m-30) REVERT: V 70 ILE cc_start: 0.7579 (mt) cc_final: 0.7294 (mm) REVERT: W 71 LYS cc_start: 0.8462 (mttt) cc_final: 0.8019 (mtmt) REVERT: X 17 ARG cc_start: 0.8950 (mmt90) cc_final: 0.8504 (mmm-85) REVERT: X 45 PHE cc_start: 0.8335 (m-80) cc_final: 0.8026 (m-80) REVERT: X 55 MET cc_start: 0.8029 (mtp) cc_final: 0.7482 (mtp) REVERT: X 71 ARG cc_start: 0.7572 (ttm110) cc_final: 0.6866 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5641 (mt-10) cc_final: 0.5213 (mt-10) REVERT: Y 13 GLU cc_start: 0.8001 (tt0) cc_final: 0.7377 (mt-10) REVERT: Y 17 GLU cc_start: 0.7887 (tp30) cc_final: 0.7532 (tp30) REVERT: Y 45 GLN cc_start: 0.8200 (pt0) cc_final: 0.7837 (pp30) REVERT: Z 55 LYS cc_start: 0.8131 (mttt) cc_final: 0.7878 (mtpp) REVERT: 0 11 LYS cc_start: 0.8210 (ttmt) cc_final: 0.7702 (tptt) REVERT: 0 36 LYS cc_start: 0.8271 (mttt) cc_final: 0.7579 (mmtm) REVERT: 1 22 THR cc_start: 0.8207 (p) cc_final: 0.7885 (p) REVERT: 2 6 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8478 (mm110) REVERT: 4 2 LYS cc_start: 0.8281 (mttt) cc_final: 0.7999 (mttp) REVERT: 4 8 LYS cc_start: 0.8328 (pttt) cc_final: 0.7888 (ptpt) REVERT: 4 18 LYS cc_start: 0.8395 (tttt) cc_final: 0.7485 (ttpp) REVERT: 4 36 ARG cc_start: 0.8384 (ttt90) cc_final: 0.7998 (ttt90) REVERT: 5 1 MET cc_start: 0.2764 (tpt) cc_final: 0.1234 (ttp) REVERT: 6 12 ILE cc_start: 0.6887 (OUTLIER) cc_final: 0.6587 (tt) REVERT: 6 35 ASP cc_start: 0.6480 (OUTLIER) cc_final: 0.4959 (t0) REVERT: b 14 HIS cc_start: 0.2458 (OUTLIER) cc_final: 0.1210 (p-80) REVERT: b 21 TYR cc_start: 0.8481 (OUTLIER) cc_final: 0.7171 (p90) REVERT: b 65 LYS cc_start: 0.6248 (mtmm) cc_final: 0.6000 (mtpt) REVERT: b 109 SER cc_start: 0.8054 (t) cc_final: 0.7775 (p) REVERT: b 144 GLU cc_start: 0.8581 (tm-30) cc_final: 0.8381 (tm-30) REVERT: b 173 LYS cc_start: 0.7297 (tttt) cc_final: 0.6917 (ttmm) REVERT: b 176 ASN cc_start: 0.7844 (t0) cc_final: 0.7561 (m-40) REVERT: b 180 ILE cc_start: 0.6505 (OUTLIER) cc_final: 0.6013 (tt) REVERT: b 193 ASP cc_start: 0.7098 (p0) cc_final: 0.6742 (m-30) REVERT: b 206 ILE cc_start: 0.8053 (pt) cc_final: 0.7708 (tp) REVERT: b 221 ARG cc_start: 0.6618 (OUTLIER) cc_final: 0.6261 (mpt180) REVERT: c 2 GLN cc_start: 0.7346 (pt0) cc_final: 0.6972 (pt0) REVERT: c 35 ASP cc_start: 0.7982 (t70) cc_final: 0.7426 (m-30) REVERT: c 41 TYR cc_start: 0.7386 (t80) cc_final: 0.7127 (t80) REVERT: c 64 ARG cc_start: 0.6601 (mtt180) cc_final: 0.6307 (mmt180) REVERT: c 71 ARG cc_start: 0.7285 (mtt180) cc_final: 0.6576 (mmm160) REVERT: c 81 GLU cc_start: 0.5455 (tm-30) cc_final: 0.5197 (tm-30) REVERT: c 121 SER cc_start: 0.8351 (t) cc_final: 0.8053 (p) REVERT: c 138 GLN cc_start: 0.7046 (mt0) cc_final: 0.6705 (mm-40) REVERT: c 151 GLU cc_start: 0.7970 (tt0) cc_final: 0.7646 (tt0) REVERT: c 163 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.6154 (mtm-85) REVERT: c 166 TRP cc_start: 0.8663 (p-90) cc_final: 0.7866 (p-90) REVERT: c 168 ARG cc_start: 0.7829 (ptt-90) cc_final: 0.7211 (ptm-80) REVERT: c 169 GLU cc_start: 0.6855 (mp0) cc_final: 0.6461 (mp0) REVERT: c 185 THR cc_start: 0.8731 (m) cc_final: 0.8523 (p) REVERT: c 186 SER cc_start: 0.8521 (m) cc_final: 0.8021 (t) REVERT: c 187 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7606 (pt0) REVERT: d 59 LYS cc_start: 0.6486 (ttpt) cc_final: 0.6267 (ttmt) REVERT: d 103 ARG cc_start: 0.6262 (mmt180) cc_final: 0.5455 (mmm160) REVERT: d 162 GLU cc_start: 0.6009 (mm-30) cc_final: 0.5650 (tt0) REVERT: d 177 MET cc_start: 0.2388 (mtt) cc_final: 0.2045 (mtp) REVERT: e 19 ARG cc_start: 0.8061 (ttp-110) cc_final: 0.7663 (ttp-170) REVERT: e 51 LYS cc_start: 0.7721 (tttt) cc_final: 0.7486 (ttpp) REVERT: e 60 GLN cc_start: 0.7488 (mp-120) cc_final: 0.7152 (mp10) REVERT: e 68 ARG cc_start: 0.8274 (mmt90) cc_final: 0.7947 (mtm110) REVERT: e 115 GLU cc_start: 0.7534 (pt0) cc_final: 0.7226 (pt0) REVERT: f 14 GLN cc_start: 0.6581 (mp10) cc_final: 0.5998 (tp40) REVERT: f 81 ASN cc_start: 0.6621 (m-40) cc_final: 0.6051 (m-40) REVERT: f 89 VAL cc_start: 0.7408 (t) cc_final: 0.7157 (m) REVERT: f 90 MET cc_start: 0.7539 (mmm) cc_final: 0.6007 (mpp) REVERT: g 12 LEU cc_start: 0.7574 (mt) cc_final: 0.7046 (pt) REVERT: g 16 LYS cc_start: 0.7144 (mttt) cc_final: 0.6760 (tttm) REVERT: g 58 LEU cc_start: 0.6810 (pt) cc_final: 0.6309 (tp) REVERT: g 73 GLU cc_start: 0.7420 (pt0) cc_final: 0.7217 (tp30) REVERT: g 100 MET cc_start: 0.7539 (mtm) cc_final: 0.7324 (mtt) REVERT: g 115 MET cc_start: 0.8032 (mmm) cc_final: 0.7794 (tpt) REVERT: g 142 ARG cc_start: 0.7807 (mmt90) cc_final: 0.7407 (mtm180) REVERT: h 26 MET cc_start: 0.7362 (ptp) cc_final: 0.6971 (ptp) REVERT: h 68 LYS cc_start: 0.7266 (ttpt) cc_final: 0.6701 (tppt) REVERT: h 90 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7395 (mm-30) REVERT: i 30 ASN cc_start: 0.7447 (m110) cc_final: 0.7145 (m110) REVERT: j 15 HIS cc_start: 0.7337 (p-80) cc_final: 0.6825 (p-80) REVERT: j 16 ARG cc_start: 0.7138 (OUTLIER) cc_final: 0.6355 (ptp90) REVERT: j 46 LYS cc_start: 0.8369 (mttt) cc_final: 0.8094 (mttp) REVERT: j 59 LYS cc_start: 0.8358 (tptm) cc_final: 0.8051 (tptt) REVERT: j 67 ILE cc_start: 0.8043 (mt) cc_final: 0.7810 (mp) REVERT: j 97 ASP cc_start: 0.7181 (t0) cc_final: 0.6605 (m-30) REVERT: k 80 ASN cc_start: 0.7631 (p0) cc_final: 0.7209 (p0) REVERT: k 105 ARG cc_start: 0.7900 (ttm-80) cc_final: 0.7632 (tpp80) REVERT: k 118 ASN cc_start: 0.7572 (OUTLIER) cc_final: 0.7283 (m110) REVERT: k 126 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8057 (ptm160) REVERT: l 35 ARG cc_start: 0.7402 (ttm170) cc_final: 0.6830 (tpt-90) REVERT: l 55 ARG cc_start: 0.7607 (tpt170) cc_final: 0.7391 (mmm160) REVERT: l 111 GLN cc_start: 0.7299 (mt0) cc_final: 0.6858 (mm-40) REVERT: m 2 ARG cc_start: 0.7321 (ttm170) cc_final: 0.6767 (tmt170) REVERT: m 12 LYS cc_start: 0.7701 (mtpt) cc_final: 0.7177 (mtmm) REVERT: m 49 GLU cc_start: 0.6788 (tm-30) cc_final: 0.5772 (mm-30) REVERT: m 91 ARG cc_start: 0.7219 (ptt180) cc_final: 0.6577 (ptp-110) REVERT: n 15 LEU cc_start: 0.8063 (OUTLIER) cc_final: 0.7811 (tt) REVERT: n 22 LYS cc_start: 0.8160 (tptp) cc_final: 0.7808 (tptp) REVERT: n 42 TRP cc_start: 0.6616 (t-100) cc_final: 0.6309 (t-100) REVERT: n 46 LEU cc_start: 0.7503 (tt) cc_final: 0.7172 (mt) REVERT: n 47 LYS cc_start: 0.7820 (tttt) cc_final: 0.7434 (tptt) REVERT: n 62 ASN cc_start: 0.8303 (t0) cc_final: 0.7855 (t0) REVERT: o 25 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7455 (tt0) REVERT: o 34 GLN cc_start: 0.8267 (tp-100) cc_final: 0.7592 (tp-100) REVERT: o 39 GLN cc_start: 0.6978 (mm-40) cc_final: 0.6663 (tt0) REVERT: p 5 ARG cc_start: 0.6991 (ptt180) cc_final: 0.6623 (ptt180) REVERT: p 25 ARG cc_start: 0.7246 (mtm180) cc_final: 0.6646 (mtm110) REVERT: p 31 ARG cc_start: 0.8546 (mtm-85) cc_final: 0.8153 (mtm110) REVERT: p 32 PHE cc_start: 0.7615 (p90) cc_final: 0.7327 (p90) REVERT: p 61 VAL cc_start: 0.7938 (t) cc_final: 0.7713 (m) REVERT: q 26 ARG cc_start: 0.7102 (ptm-80) cc_final: 0.6869 (mtp-110) REVERT: q 71 SER cc_start: 0.8502 (m) cc_final: 0.8130 (t) REVERT: r 31 TYR cc_start: 0.8376 (m-80) cc_final: 0.7989 (m-80) REVERT: r 34 GLU cc_start: 0.6718 (tm-30) cc_final: 0.6337 (tm-30) REVERT: r 54 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7906 (mp) REVERT: t 15 LYS cc_start: 0.7150 (tttm) cc_final: 0.6814 (ttmm) REVERT: t 23 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.7069 (mmm160) REVERT: t 58 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7381 (t0) REVERT: t 59 ARG cc_start: 0.7519 (ttm110) cc_final: 0.7289 (ttm110) REVERT: t 66 ILE cc_start: 0.7010 (mm) cc_final: 0.6616 (tt) REVERT: t 74 HIS cc_start: 0.7193 (m-70) cc_final: 0.6930 (m170) REVERT: t 83 ASN cc_start: 0.7541 (m-40) cc_final: 0.7280 (m110) REVERT: t 84 LYS cc_start: 0.6797 (ttpt) cc_final: 0.6316 (mmtm) REVERT: u 4 LYS cc_start: 0.6929 (mttt) cc_final: 0.6610 (mttm) REVERT: u 44 ARG cc_start: 0.7512 (mpt180) cc_final: 0.7270 (mmt180) REVERT: u 45 LYS cc_start: 0.7307 (mttt) cc_final: 0.7071 (ttpp) REVERT: z 37 LYS cc_start: 0.6839 (tttt) cc_final: 0.6498 (tppt) REVERT: z 55 GLU cc_start: 0.5112 (mp0) cc_final: 0.4755 (mp0) REVERT: z 117 GLU cc_start: 0.7025 (mt-10) cc_final: 0.6756 (tp30) REVERT: z 121 LEU cc_start: 0.6659 (mt) cc_final: 0.6169 (mt) REVERT: z 151 MET cc_start: 0.6222 (tmm) cc_final: 0.5678 (mpp) REVERT: z 152 GLU cc_start: 0.5543 (tt0) cc_final: 0.5024 (tp30) REVERT: z 171 ARG cc_start: 0.5282 (ptp-110) cc_final: 0.4768 (ptm160) REVERT: z 201 GLU cc_start: 0.5481 (mt-10) cc_final: 0.4947 (tm-30) REVERT: z 216 ASP cc_start: 0.5236 (t0) cc_final: 0.4695 (p0) REVERT: z 235 ILE cc_start: 0.5018 (OUTLIER) cc_final: 0.4709 (tt) REVERT: z 249 GLU cc_start: 0.4113 (OUTLIER) cc_final: 0.3747 (tm-30) REVERT: z 263 LYS cc_start: 0.5367 (mtmm) cc_final: 0.5132 (mtmt) REVERT: z 354 ASP cc_start: 0.6249 (m-30) cc_final: 0.5543 (p0) REVERT: z 373 ARG cc_start: 0.6703 (ptt180) cc_final: 0.6239 (ttp80) REVERT: z 382 THR cc_start: 0.7490 (p) cc_final: 0.7092 (t) outliers start: 287 outliers final: 189 residues processed: 1508 average time/residue: 1.3548 time to fit residues: 3538.0976 Evaluate side-chains 1511 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1294 time to evaluate : 6.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 189 THR Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 136 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 62 LEU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 42 LYS Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain 0 residue 2 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 22 MET Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 37 CYS Chi-restraints excluded: chain 6 residue 59 ARG Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 62 MET Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 90 VAL Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 126 ARG Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain n residue 4 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 13 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 54 LEU Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 58 ASP Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 874 optimal weight: 10.0000 chunk 595 optimal weight: 0.5980 chunk 15 optimal weight: 10.0000 chunk 781 optimal weight: 10.0000 chunk 433 optimal weight: 10.0000 chunk 895 optimal weight: 6.9990 chunk 725 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 536 optimal weight: 6.9990 chunk 942 optimal weight: 0.0270 chunk 264 optimal weight: 10.0000 overall best weight: 4.9246 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 165 HIS ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN H 18 GLN J 128 ASN J 136 GLN L 104 GLN S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN V 78 GLN Y 27 ASN 3 27 ASN 4 37 GLN c 189 HIS ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 72 ASN f 17 GLN g 121 ASN i 109 GLN m 7 ASN n 3 GLN o 79 GLN r 30 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN ** t 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.4252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 165441 Z= 0.329 Angle : 0.761 16.809 247157 Z= 0.405 Chirality : 0.040 0.340 31413 Planarity : 0.007 0.139 13500 Dihedral : 23.874 178.561 81839 Min Nonbonded Distance : 1.802 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.55 % Allowed : 10.02 % Favored : 89.43 % Rotamer: Outliers : 7.13 % Allowed : 19.95 % Favored : 72.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.19 (0.10), residues: 6217 helix: -0.05 (0.12), residues: 1923 sheet: -1.78 (0.15), residues: 1127 loop : -2.26 (0.10), residues: 3167 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 212 HIS 0.010 0.002 HIS E 165 PHE 0.023 0.002 PHE V 26 TYR 0.033 0.002 TYR c 41 ARG 0.007 0.001 ARG W 37 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1714 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1346 time to evaluate : 5.859 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: C 20 ASN cc_start: 0.8610 (t0) cc_final: 0.7973 (t0) REVERT: C 65 ASP cc_start: 0.7976 (t0) cc_final: 0.7658 (t0) REVERT: C 96 LYS cc_start: 0.8433 (tptt) cc_final: 0.7984 (tppt) REVERT: C 99 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.5731 (mt-10) REVERT: C 142 ASN cc_start: 0.8738 (t0) cc_final: 0.8297 (t0) REVERT: C 153 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8845 (mt) REVERT: C 166 ARG cc_start: 0.8903 (mtp85) cc_final: 0.8456 (mtp85) REVERT: C 170 TYR cc_start: 0.7370 (m-80) cc_final: 0.6925 (m-80) REVERT: C 180 MET cc_start: 0.8968 (mtm) cc_final: 0.8758 (mtm) REVERT: C 238 ASN cc_start: 0.8648 (OUTLIER) cc_final: 0.8418 (m-40) REVERT: C 252 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8487 (mttp) REVERT: C 263 ASP cc_start: 0.7209 (OUTLIER) cc_final: 0.6807 (m-30) REVERT: D 7 LYS cc_start: 0.7698 (ttmt) cc_final: 0.7440 (ttpp) REVERT: D 13 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.7856 (ptt180) REVERT: D 83 ARG cc_start: 0.8391 (mmm-85) cc_final: 0.8122 (mmt90) REVERT: D 168 GLU cc_start: 0.8492 (mt-10) cc_final: 0.8124 (mt-10) REVERT: E 40 ARG cc_start: 0.8646 (OUTLIER) cc_final: 0.6330 (mtm180) REVERT: E 73 ILE cc_start: 0.9206 (OUTLIER) cc_final: 0.8949 (mt) REVERT: E 88 ARG cc_start: 0.8139 (tpp-160) cc_final: 0.7871 (mmt-90) REVERT: E 111 GLU cc_start: 0.7842 (tp30) cc_final: 0.6874 (tp30) REVERT: E 141 MET cc_start: 0.6323 (OUTLIER) cc_final: 0.5955 (tpt) REVERT: E 154 ASP cc_start: 0.7003 (t0) cc_final: 0.6445 (t0) REVERT: E 194 LYS cc_start: 0.8437 (tptt) cc_final: 0.7776 (mmtp) REVERT: E 197 GLU cc_start: 0.6861 (tm-30) cc_final: 0.6137 (tm-30) REVERT: E 198 GLU cc_start: 0.8072 (tt0) cc_final: 0.7702 (mm-30) REVERT: F 10 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.6998 (mm-30) REVERT: F 14 LYS cc_start: 0.7524 (tptp) cc_final: 0.6838 (mtpp) REVERT: F 55 ASP cc_start: 0.7688 (OUTLIER) cc_final: 0.7477 (m-30) REVERT: F 67 THR cc_start: 0.6856 (OUTLIER) cc_final: 0.6467 (p) REVERT: F 79 ARG cc_start: 0.6576 (ptt180) cc_final: 0.5654 (mtp-110) REVERT: F 111 ARG cc_start: 0.6981 (ttp80) cc_final: 0.6153 (ttm110) REVERT: F 162 ASP cc_start: 0.7521 (p0) cc_final: 0.7094 (m-30) REVERT: G 61 TRP cc_start: 0.7980 (m100) cc_final: 0.7688 (m100) REVERT: G 68 ARG cc_start: 0.6766 (OUTLIER) cc_final: 0.4788 (tpt170) REVERT: G 80 GLU cc_start: 0.6772 (mp0) cc_final: 0.6331 (mp0) REVERT: G 112 VAL cc_start: 0.6238 (OUTLIER) cc_final: 0.5507 (p) REVERT: G 129 GLU cc_start: 0.7098 (tt0) cc_final: 0.6361 (tm-30) REVERT: G 150 TYR cc_start: 0.8301 (m-80) cc_final: 0.7992 (m-80) REVERT: G 151 ARG cc_start: 0.7568 (ttm-80) cc_final: 0.6820 (ttm110) REVERT: H 48 GLU cc_start: 0.6261 (tt0) cc_final: 0.5770 (mm-30) REVERT: H 87 GLU cc_start: 0.3630 (mt-10) cc_final: 0.3135 (mt-10) REVERT: I 116 MET cc_start: -0.2140 (tpt) cc_final: -0.2550 (ttm) REVERT: I 124 MET cc_start: 0.1561 (mtm) cc_final: 0.1193 (ptp) REVERT: J 3 THR cc_start: 0.7783 (OUTLIER) cc_final: 0.7332 (p) REVERT: J 49 ASP cc_start: 0.7798 (t0) cc_final: 0.7478 (t0) REVERT: J 80 HIS cc_start: 0.8517 (OUTLIER) cc_final: 0.8088 (m-70) REVERT: J 96 ARG cc_start: 0.7337 (mmm160) cc_final: 0.6776 (mmp-170) REVERT: J 99 ARG cc_start: 0.7602 (mmm160) cc_final: 0.7159 (mmm160) REVERT: K 37 ASP cc_start: 0.7571 (m-30) cc_final: 0.7043 (m-30) REVERT: L 129 LYS cc_start: 0.8140 (mttt) cc_final: 0.7641 (mmmt) REVERT: M 10 ARG cc_start: 0.8438 (mtp180) cc_final: 0.7919 (ttm110) REVERT: M 12 MET cc_start: 0.8628 (ttm) cc_final: 0.8350 (ttt) REVERT: M 13 HIS cc_start: 0.8675 (OUTLIER) cc_final: 0.8318 (m-70) REVERT: M 30 SER cc_start: 0.7906 (m) cc_final: 0.7001 (t) REVERT: M 76 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.6693 (mptt) REVERT: M 115 GLU cc_start: 0.7990 (mp0) cc_final: 0.7717 (mp0) REVERT: M 127 LYS cc_start: 0.8087 (ttmm) cc_final: 0.7718 (tmtt) REVERT: N 11 ASN cc_start: 0.8732 (m-40) cc_final: 0.8177 (m-40) REVERT: N 18 GLN cc_start: 0.7842 (tt0) cc_final: 0.7313 (tt0) REVERT: N 60 VAL cc_start: 0.8014 (t) cc_final: 0.7770 (p) REVERT: N 107 ASN cc_start: 0.8555 (t0) cc_final: 0.8152 (t0) REVERT: N 114 GLU cc_start: 0.8196 (pm20) cc_final: 0.7757 (pm20) REVERT: N 118 ARG cc_start: 0.7222 (mtp180) cc_final: 0.6324 (mmp-170) REVERT: O 61 GLN cc_start: 0.6996 (mt0) cc_final: 0.6786 (mp10) REVERT: O 76 LYS cc_start: 0.6098 (tppt) cc_final: 0.5786 (ttmt) REVERT: O 98 GLN cc_start: 0.8095 (OUTLIER) cc_final: 0.7781 (mm-40) REVERT: P 6 GLN cc_start: 0.8165 (tt0) cc_final: 0.7768 (tp-100) REVERT: P 9 GLN cc_start: 0.6389 (tt0) cc_final: 0.5989 (mt0) REVERT: P 26 GLU cc_start: 0.8252 (tp30) cc_final: 0.7927 (tp30) REVERT: P 109 ILE cc_start: 0.7978 (OUTLIER) cc_final: 0.7776 (mt) REVERT: P 111 GLU cc_start: 0.8349 (tt0) cc_final: 0.7547 (tm-30) REVERT: Q 12 ARG cc_start: 0.7875 (ptm-80) cc_final: 0.7453 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8254 (tm-30) cc_final: 0.7876 (tm-30) REVERT: Q 88 GLU cc_start: 0.6879 (OUTLIER) cc_final: 0.5807 (tp30) REVERT: R 13 ARG cc_start: 0.7648 (ttp80) cc_final: 0.7309 (ttp80) REVERT: R 40 MET cc_start: 0.8934 (ttt) cc_final: 0.8726 (ttt) REVERT: R 53 PHE cc_start: 0.6825 (m-80) cc_final: 0.6286 (m-80) REVERT: S 6 LYS cc_start: 0.8105 (ptpt) cc_final: 0.7822 (ptmt) REVERT: S 78 GLU cc_start: 0.8727 (pt0) cc_final: 0.8473 (pt0) REVERT: S 92 ARG cc_start: 0.7459 (ptp90) cc_final: 0.6848 (ptm-80) REVERT: T 6 ARG cc_start: 0.7924 (ttp80) cc_final: 0.7571 (tpt90) REVERT: T 33 LYS cc_start: 0.7580 (mtpp) cc_final: 0.6878 (mtmt) REVERT: T 39 THR cc_start: 0.7835 (p) cc_final: 0.7610 (t) REVERT: T 69 ARG cc_start: 0.8147 (ttp-110) cc_final: 0.7145 (ttt180) REVERT: T 78 SER cc_start: 0.8434 (m) cc_final: 0.7488 (t) REVERT: T 84 TYR cc_start: 0.8288 (m-80) cc_final: 0.8015 (m-80) REVERT: U 20 LYS cc_start: 0.7709 (mttt) cc_final: 0.7145 (mmmt) REVERT: U 32 LYS cc_start: 0.8173 (mttt) cc_final: 0.7752 (mtmt) REVERT: U 57 ILE cc_start: 0.6198 (pt) cc_final: 0.5881 (mt) REVERT: V 12 GLN cc_start: 0.7660 (pt0) cc_final: 0.7234 (pt0) REVERT: V 17 SER cc_start: 0.8686 (t) cc_final: 0.8443 (t) REVERT: V 38 LEU cc_start: 0.7366 (tp) cc_final: 0.7142 (mm) REVERT: V 43 ASP cc_start: 0.8079 (t70) cc_final: 0.7527 (t70) REVERT: V 45 ASP cc_start: 0.7961 (m-30) cc_final: 0.7571 (m-30) REVERT: W 21 ARG cc_start: 0.8268 (mmt90) cc_final: 0.7965 (mtt-85) REVERT: W 71 LYS cc_start: 0.8633 (mttt) cc_final: 0.8157 (mtmt) REVERT: X 17 ARG cc_start: 0.8915 (mmt90) cc_final: 0.8380 (mmm-85) REVERT: X 26 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8547 (ptm160) REVERT: X 55 MET cc_start: 0.8209 (mtp) cc_final: 0.7613 (mtp) REVERT: X 71 ARG cc_start: 0.7501 (ttm110) cc_final: 0.6621 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5377 (mt-10) cc_final: 0.5004 (mt-10) REVERT: Y 13 GLU cc_start: 0.8094 (tt0) cc_final: 0.7435 (mt-10) REVERT: Y 17 GLU cc_start: 0.7869 (tp30) cc_final: 0.7579 (tp30) REVERT: Y 18 LEU cc_start: 0.6592 (OUTLIER) cc_final: 0.6206 (mm) REVERT: Y 39 GLN cc_start: 0.7416 (mt0) cc_final: 0.7146 (mt0) REVERT: Y 45 GLN cc_start: 0.8466 (pt0) cc_final: 0.7996 (pp30) REVERT: Z 55 LYS cc_start: 0.8164 (mttt) cc_final: 0.7872 (mtpp) REVERT: 0 5 ASN cc_start: 0.8367 (p0) cc_final: 0.8148 (p0) REVERT: 0 11 LYS cc_start: 0.8284 (ttmt) cc_final: 0.7756 (tptt) REVERT: 0 35 GLU cc_start: 0.7236 (tt0) cc_final: 0.6982 (tt0) REVERT: 0 36 LYS cc_start: 0.8310 (mttt) cc_final: 0.7207 (mmtm) REVERT: 1 22 THR cc_start: 0.8378 (p) cc_final: 0.8141 (p) REVERT: 2 1 MET cc_start: 0.7495 (OUTLIER) cc_final: 0.6935 (ppp) REVERT: 4 8 LYS cc_start: 0.8305 (pttt) cc_final: 0.7787 (ptpt) REVERT: 4 18 LYS cc_start: 0.8421 (tttt) cc_final: 0.7604 (ttpp) REVERT: 4 30 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8403 (mt-10) REVERT: 5 1 MET cc_start: 0.3246 (tpt) cc_final: 0.1571 (ttp) REVERT: 6 12 ILE cc_start: 0.6876 (OUTLIER) cc_final: 0.6576 (tt) REVERT: b 14 HIS cc_start: 0.2253 (OUTLIER) cc_final: 0.1097 (p-80) REVERT: b 21 TYR cc_start: 0.8408 (OUTLIER) cc_final: 0.7012 (p90) REVERT: b 109 SER cc_start: 0.8102 (t) cc_final: 0.7811 (p) REVERT: b 151 LYS cc_start: 0.7489 (OUTLIER) cc_final: 0.7165 (ptpt) REVERT: b 173 LYS cc_start: 0.7328 (tttt) cc_final: 0.6924 (ttmm) REVERT: b 176 ASN cc_start: 0.7793 (t0) cc_final: 0.7527 (m-40) REVERT: b 180 ILE cc_start: 0.6468 (OUTLIER) cc_final: 0.6017 (tt) REVERT: b 196 ASP cc_start: 0.6701 (m-30) cc_final: 0.6216 (p0) REVERT: b 206 ILE cc_start: 0.7830 (pt) cc_final: 0.7480 (tp) REVERT: b 207 ARG cc_start: 0.5914 (OUTLIER) cc_final: 0.5505 (ptm160) REVERT: b 221 ARG cc_start: 0.6537 (OUTLIER) cc_final: 0.6137 (mtm-85) REVERT: c 2 GLN cc_start: 0.7640 (pt0) cc_final: 0.7297 (pt0) REVERT: c 35 ASP cc_start: 0.8188 (t70) cc_final: 0.7643 (m-30) REVERT: c 45 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7274 (mp0) REVERT: c 71 ARG cc_start: 0.7137 (mtt180) cc_final: 0.6691 (mmm160) REVERT: c 121 SER cc_start: 0.8425 (t) cc_final: 0.8081 (p) REVERT: c 138 GLN cc_start: 0.7126 (mt0) cc_final: 0.6819 (mm-40) REVERT: c 148 ILE cc_start: 0.8648 (tt) cc_final: 0.8309 (tt) REVERT: c 151 GLU cc_start: 0.7958 (tt0) cc_final: 0.7681 (tt0) REVERT: c 163 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.6107 (mtm-85) REVERT: c 166 TRP cc_start: 0.8710 (p-90) cc_final: 0.7912 (p-90) REVERT: c 168 ARG cc_start: 0.7791 (ptt-90) cc_final: 0.7078 (ptm-80) REVERT: c 169 GLU cc_start: 0.6917 (mp0) cc_final: 0.6570 (mt-10) REVERT: c 180 ASP cc_start: 0.7735 (t0) cc_final: 0.7455 (t0) REVERT: c 186 SER cc_start: 0.8487 (m) cc_final: 0.7955 (t) REVERT: c 187 GLU cc_start: 0.8174 (mt-10) cc_final: 0.7565 (pt0) REVERT: d 103 ARG cc_start: 0.6090 (mmt180) cc_final: 0.5610 (mmm160) REVERT: d 159 GLU cc_start: 0.6598 (tp30) cc_final: 0.6148 (tp30) REVERT: d 162 GLU cc_start: 0.5900 (mm-30) cc_final: 0.5687 (tt0) REVERT: d 177 MET cc_start: 0.1878 (mtt) cc_final: 0.1441 (mtp) REVERT: e 12 GLU cc_start: 0.8009 (pt0) cc_final: 0.7245 (pm20) REVERT: e 19 ARG cc_start: 0.8319 (ttp-110) cc_final: 0.7951 (ttp-170) REVERT: e 42 ASN cc_start: 0.7144 (t0) cc_final: 0.6538 (m110) REVERT: e 60 GLN cc_start: 0.7620 (mp-120) cc_final: 0.7208 (mp10) REVERT: e 68 ARG cc_start: 0.8262 (mmt90) cc_final: 0.7922 (mtm110) REVERT: e 115 GLU cc_start: 0.7682 (pt0) cc_final: 0.7396 (pt0) REVERT: e 158 LYS cc_start: 0.5980 (OUTLIER) cc_final: 0.5692 (ptpt) REVERT: f 14 GLN cc_start: 0.6537 (OUTLIER) cc_final: 0.6071 (tp40) REVERT: f 81 ASN cc_start: 0.6711 (m-40) cc_final: 0.6144 (m-40) REVERT: g 12 LEU cc_start: 0.7610 (mt) cc_final: 0.7013 (pt) REVERT: g 16 LYS cc_start: 0.7274 (mttt) cc_final: 0.6849 (tttm) REVERT: g 58 LEU cc_start: 0.6858 (pt) cc_final: 0.6285 (tp) REVERT: g 73 GLU cc_start: 0.7413 (pt0) cc_final: 0.7196 (tp30) REVERT: g 142 ARG cc_start: 0.7699 (mmt90) cc_final: 0.7384 (mtm180) REVERT: h 24 VAL cc_start: 0.8159 (t) cc_final: 0.7666 (m) REVERT: h 26 MET cc_start: 0.7288 (ptp) cc_final: 0.6945 (ptp) REVERT: h 68 LYS cc_start: 0.7249 (ttpt) cc_final: 0.6672 (tppt) REVERT: h 90 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7347 (mm-30) REVERT: i 30 ASN cc_start: 0.7473 (m110) cc_final: 0.7173 (m110) REVERT: j 15 HIS cc_start: 0.7351 (p-80) cc_final: 0.6741 (p-80) REVERT: j 16 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6547 (ptp90) REVERT: j 46 LYS cc_start: 0.8548 (mttt) cc_final: 0.8235 (mttp) REVERT: j 47 GLU cc_start: 0.8010 (tt0) cc_final: 0.7138 (pt0) REVERT: j 67 ILE cc_start: 0.8075 (mt) cc_final: 0.7738 (mp) REVERT: j 97 ASP cc_start: 0.7263 (t0) cc_final: 0.6704 (m-30) REVERT: k 26 PHE cc_start: 0.8957 (m-80) cc_final: 0.8705 (m-80) REVERT: k 39 ASN cc_start: 0.7284 (OUTLIER) cc_final: 0.7027 (m110) REVERT: k 63 GLN cc_start: 0.7180 (tt0) cc_final: 0.6842 (pt0) REVERT: k 80 ASN cc_start: 0.7583 (p0) cc_final: 0.7158 (p0) REVERT: k 118 ASN cc_start: 0.7472 (OUTLIER) cc_final: 0.7195 (m110) REVERT: l 35 ARG cc_start: 0.7446 (ttm170) cc_final: 0.6925 (tpt-90) REVERT: l 111 GLN cc_start: 0.7429 (mt0) cc_final: 0.7176 (mm-40) REVERT: m 2 ARG cc_start: 0.7326 (ttm170) cc_final: 0.6824 (tmt170) REVERT: m 12 LYS cc_start: 0.7596 (mtpt) cc_final: 0.7111 (mtmm) REVERT: m 49 GLU cc_start: 0.7023 (tm-30) cc_final: 0.5813 (mm-30) REVERT: m 91 ARG cc_start: 0.7283 (ptt180) cc_final: 0.6695 (ptp-170) REVERT: m 102 LYS cc_start: 0.8284 (tttm) cc_final: 0.8074 (tttm) REVERT: n 15 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7911 (tt) REVERT: n 22 LYS cc_start: 0.8345 (tptp) cc_final: 0.8077 (tptp) REVERT: n 62 ASN cc_start: 0.8369 (t0) cc_final: 0.7945 (t0) REVERT: o 25 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7593 (tt0) REVERT: o 34 GLN cc_start: 0.8414 (tp-100) cc_final: 0.7725 (tp-100) REVERT: p 25 ARG cc_start: 0.6844 (mtm180) cc_final: 0.6508 (mtm180) REVERT: p 32 PHE cc_start: 0.7941 (p90) cc_final: 0.7703 (p90) REVERT: p 34 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.6502 (pp20) REVERT: p 61 VAL cc_start: 0.7901 (t) cc_final: 0.7696 (m) REVERT: q 17 GLU cc_start: 0.6967 (mt-10) cc_final: 0.6319 (mm-30) REVERT: q 43 LEU cc_start: 0.7153 (mp) cc_final: 0.6921 (mp) REVERT: q 71 SER cc_start: 0.8540 (m) cc_final: 0.8197 (t) REVERT: r 31 TYR cc_start: 0.8396 (m-80) cc_final: 0.8111 (m-80) REVERT: r 34 GLU cc_start: 0.6772 (tm-30) cc_final: 0.6372 (tm-30) REVERT: r 54 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7888 (mp) REVERT: t 15 LYS cc_start: 0.6974 (tttm) cc_final: 0.6656 (ttmm) REVERT: t 23 ARG cc_start: 0.7493 (OUTLIER) cc_final: 0.7097 (mmm160) REVERT: t 66 ILE cc_start: 0.6812 (OUTLIER) cc_final: 0.6342 (tt) REVERT: t 83 ASN cc_start: 0.7527 (m-40) cc_final: 0.7266 (m110) REVERT: t 84 LYS cc_start: 0.6859 (ttpt) cc_final: 0.6395 (mmtm) REVERT: u 44 ARG cc_start: 0.7522 (mpt180) cc_final: 0.7210 (mmt180) REVERT: u 45 LYS cc_start: 0.7265 (mttt) cc_final: 0.7028 (ttpp) REVERT: z 37 LYS cc_start: 0.6992 (tttt) cc_final: 0.6552 (mmmt) REVERT: z 114 GLN cc_start: 0.5804 (OUTLIER) cc_final: 0.5458 (mt0) REVERT: z 117 GLU cc_start: 0.7031 (mt-10) cc_final: 0.6704 (tp30) REVERT: z 121 LEU cc_start: 0.6702 (mt) cc_final: 0.6230 (mt) REVERT: z 151 MET cc_start: 0.6353 (tmm) cc_final: 0.5822 (mpp) REVERT: z 152 GLU cc_start: 0.5786 (tt0) cc_final: 0.5141 (tp30) REVERT: z 171 ARG cc_start: 0.5483 (ptp-110) cc_final: 0.5150 (mtm180) REVERT: z 235 ILE cc_start: 0.5148 (OUTLIER) cc_final: 0.4789 (tt) REVERT: z 249 GLU cc_start: 0.4068 (OUTLIER) cc_final: 0.3649 (tm-30) REVERT: z 354 ASP cc_start: 0.6405 (m-30) cc_final: 0.5590 (p0) REVERT: z 373 ARG cc_start: 0.6488 (ptt180) cc_final: 0.6250 (ttp80) REVERT: z 382 THR cc_start: 0.7428 (p) cc_final: 0.7029 (t) outliers start: 368 outliers final: 255 residues processed: 1555 average time/residue: 1.3351 time to fit residues: 3586.2416 Evaluate side-chains 1576 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1275 time to evaluate : 6.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 238 ASN Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 92 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain E residue 7 ASP Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 40 ARG Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 45 ASP Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain J residue 140 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 43 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 54 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 42 LYS Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 36 TYR Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 47 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 54 GLU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain W residue 52 ASP Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 26 ARG Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 67 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 1 MET Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 57 VAL Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 207 ARG Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain e residue 158 LYS Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 90 VAL Chi-restraints excluded: chain g residue 93 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 103 VAL Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain n residue 4 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 45 VAL Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 54 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 65 MET Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 27 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 114 GLN Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 360 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 353 optimal weight: 6.9990 chunk 945 optimal weight: 0.9980 chunk 207 optimal weight: 6.9990 chunk 616 optimal weight: 2.9990 chunk 259 optimal weight: 6.9990 chunk 1050 optimal weight: 6.9990 chunk 872 optimal weight: 9.9990 chunk 486 optimal weight: 4.9990 chunk 87 optimal weight: 10.0000 chunk 347 optimal weight: 0.9990 chunk 551 optimal weight: 5.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 165 HIS ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN H 18 GLN P 11 GLN Q 71 ASN S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN V 24 ASN Y 27 ASN 4 37 GLN ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 68 GLN i 109 GLN ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 3 GLN o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7837 moved from start: 0.4456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 165441 Z= 0.225 Angle : 0.682 14.831 247157 Z= 0.369 Chirality : 0.036 0.348 31413 Planarity : 0.007 0.130 13500 Dihedral : 23.805 178.845 81838 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.60 % Allowed : 7.87 % Favored : 91.54 % Rotamer: Outliers : 6.53 % Allowed : 21.82 % Favored : 71.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.97 (0.10), residues: 6217 helix: 0.17 (0.12), residues: 1915 sheet: -1.66 (0.15), residues: 1116 loop : -2.15 (0.10), residues: 3186 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 212 HIS 0.008 0.001 HIS E 165 PHE 0.022 0.002 PHE z 210 TYR 0.028 0.002 TYR d 75 ARG 0.013 0.000 ARG c 64 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1657 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1320 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: C 12 ARG cc_start: 0.8084 (tpt170) cc_final: 0.7619 (tpt-90) REVERT: C 20 ASN cc_start: 0.8558 (t0) cc_final: 0.7910 (t0) REVERT: C 65 ASP cc_start: 0.7916 (t0) cc_final: 0.7576 (t0) REVERT: C 71 ASP cc_start: 0.7631 (m-30) cc_final: 0.7372 (t0) REVERT: C 96 LYS cc_start: 0.8184 (tptt) cc_final: 0.7759 (tppt) REVERT: C 99 GLU cc_start: 0.6414 (OUTLIER) cc_final: 0.5605 (mt-10) REVERT: C 142 ASN cc_start: 0.8679 (t0) cc_final: 0.8293 (t0) REVERT: C 153 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8831 (mt) REVERT: C 166 ARG cc_start: 0.8909 (mtp85) cc_final: 0.8388 (mtp85) REVERT: C 170 TYR cc_start: 0.7184 (m-80) cc_final: 0.6940 (m-80) REVERT: C 180 MET cc_start: 0.8945 (mtm) cc_final: 0.8596 (mtm) REVERT: C 191 LEU cc_start: 0.7856 (OUTLIER) cc_final: 0.7619 (mt) REVERT: C 238 ASN cc_start: 0.8602 (OUTLIER) cc_final: 0.8372 (m-40) REVERT: C 252 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8731 (mmtt) REVERT: C 263 ASP cc_start: 0.7208 (OUTLIER) cc_final: 0.6835 (m-30) REVERT: D 7 LYS cc_start: 0.7670 (ttmt) cc_final: 0.7417 (ttpp) REVERT: D 13 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7778 (ptt180) REVERT: D 137 SER cc_start: 0.9454 (m) cc_final: 0.9168 (p) REVERT: D 168 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8141 (mt-10) REVERT: E 40 ARG cc_start: 0.8582 (OUTLIER) cc_final: 0.6035 (mtm180) REVERT: E 73 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8904 (mt) REVERT: E 84 THR cc_start: 0.8605 (OUTLIER) cc_final: 0.8249 (p) REVERT: E 88 ARG cc_start: 0.8129 (tpp-160) cc_final: 0.7809 (mmt-90) REVERT: E 111 GLU cc_start: 0.7820 (tp30) cc_final: 0.6858 (tp30) REVERT: E 141 MET cc_start: 0.6326 (OUTLIER) cc_final: 0.5912 (tpt) REVERT: E 154 ASP cc_start: 0.7030 (t0) cc_final: 0.6434 (t0) REVERT: E 194 LYS cc_start: 0.8398 (tptt) cc_final: 0.7748 (mmtp) REVERT: E 197 GLU cc_start: 0.6910 (tm-30) cc_final: 0.6210 (tm-30) REVERT: E 198 GLU cc_start: 0.8086 (tt0) cc_final: 0.7714 (mm-30) REVERT: F 10 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.6996 (mm-30) REVERT: F 14 LYS cc_start: 0.7590 (tptp) cc_final: 0.6966 (mtpp) REVERT: F 55 ASP cc_start: 0.7779 (OUTLIER) cc_final: 0.7550 (m-30) REVERT: F 67 THR cc_start: 0.6891 (OUTLIER) cc_final: 0.6586 (p) REVERT: F 79 ARG cc_start: 0.6639 (ptt180) cc_final: 0.5742 (mtp-110) REVERT: F 111 ARG cc_start: 0.7025 (ttp80) cc_final: 0.6070 (ttm110) REVERT: F 162 ASP cc_start: 0.7550 (p0) cc_final: 0.7114 (m-30) REVERT: G 51 PHE cc_start: 0.6034 (m-10) cc_final: 0.5719 (m-10) REVERT: G 61 TRP cc_start: 0.7660 (m100) cc_final: 0.7383 (m100) REVERT: G 68 ARG cc_start: 0.6712 (OUTLIER) cc_final: 0.4347 (tpt170) REVERT: G 80 GLU cc_start: 0.6594 (mp0) cc_final: 0.6128 (mp0) REVERT: G 129 GLU cc_start: 0.7062 (tt0) cc_final: 0.6281 (tm-30) REVERT: G 150 TYR cc_start: 0.8285 (m-80) cc_final: 0.8023 (m-80) REVERT: G 151 ARG cc_start: 0.7558 (ttm-80) cc_final: 0.6722 (ttm110) REVERT: H 48 GLU cc_start: 0.6253 (tt0) cc_final: 0.5806 (mm-30) REVERT: I 116 MET cc_start: -0.1711 (tpt) cc_final: -0.2306 (ttm) REVERT: I 124 MET cc_start: 0.1673 (mtm) cc_final: 0.1368 (ptp) REVERT: J 3 THR cc_start: 0.7745 (OUTLIER) cc_final: 0.7314 (p) REVERT: J 80 HIS cc_start: 0.8237 (OUTLIER) cc_final: 0.7736 (m-70) REVERT: J 96 ARG cc_start: 0.7297 (mmm160) cc_final: 0.6652 (mmp-170) REVERT: J 99 ARG cc_start: 0.7787 (mmm160) cc_final: 0.7507 (mmm160) REVERT: K 37 ASP cc_start: 0.7504 (m-30) cc_final: 0.7014 (m-30) REVERT: L 129 LYS cc_start: 0.7904 (mttt) cc_final: 0.7432 (mmmt) REVERT: M 10 ARG cc_start: 0.8418 (mtp180) cc_final: 0.7932 (ttm110) REVERT: M 13 HIS cc_start: 0.8599 (OUTLIER) cc_final: 0.8279 (m-70) REVERT: M 30 SER cc_start: 0.7972 (m) cc_final: 0.7105 (t) REVERT: M 76 LYS cc_start: 0.7881 (OUTLIER) cc_final: 0.6583 (mptt) REVERT: M 106 ASP cc_start: 0.8337 (t0) cc_final: 0.8112 (t0) REVERT: M 127 LYS cc_start: 0.8105 (ttmm) cc_final: 0.7593 (tmtt) REVERT: N 11 ASN cc_start: 0.8755 (m-40) cc_final: 0.8182 (m-40) REVERT: N 18 GLN cc_start: 0.7740 (tt0) cc_final: 0.7182 (tt0) REVERT: N 60 VAL cc_start: 0.8021 (t) cc_final: 0.7783 (p) REVERT: N 107 ASN cc_start: 0.8525 (t0) cc_final: 0.8190 (t0) REVERT: N 114 GLU cc_start: 0.8228 (pm20) cc_final: 0.7783 (pm20) REVERT: N 118 ARG cc_start: 0.7108 (mtp180) cc_final: 0.6249 (mmp-170) REVERT: O 98 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.7687 (mm-40) REVERT: P 6 GLN cc_start: 0.8187 (tt0) cc_final: 0.7776 (tp-100) REVERT: P 9 GLN cc_start: 0.6542 (tt0) cc_final: 0.6008 (mt0) REVERT: P 26 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7672 (tp30) REVERT: P 97 TYR cc_start: 0.8902 (m-80) cc_final: 0.8692 (m-80) REVERT: P 109 ILE cc_start: 0.8028 (OUTLIER) cc_final: 0.7816 (mt) REVERT: P 111 GLU cc_start: 0.8331 (tt0) cc_final: 0.7568 (tm-30) REVERT: Q 12 ARG cc_start: 0.7840 (ptm-80) cc_final: 0.7460 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8288 (tm-30) cc_final: 0.7875 (tm-30) REVERT: Q 88 GLU cc_start: 0.6716 (OUTLIER) cc_final: 0.5671 (tp30) REVERT: R 13 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7316 (ttp80) REVERT: R 53 PHE cc_start: 0.6894 (m-80) cc_final: 0.6300 (m-80) REVERT: S 6 LYS cc_start: 0.8055 (ptpt) cc_final: 0.7749 (ptmt) REVERT: S 11 ARG cc_start: 0.7436 (tpt170) cc_final: 0.6950 (tpp-160) REVERT: S 78 GLU cc_start: 0.8694 (pt0) cc_final: 0.8439 (pt0) REVERT: S 92 ARG cc_start: 0.7424 (ptp90) cc_final: 0.6859 (ptm-80) REVERT: T 6 ARG cc_start: 0.7812 (ttp80) cc_final: 0.7460 (tpt90) REVERT: T 33 LYS cc_start: 0.7650 (mtpp) cc_final: 0.6911 (mtmt) REVERT: T 39 THR cc_start: 0.7864 (p) cc_final: 0.7608 (t) REVERT: T 69 ARG cc_start: 0.8143 (ttp-110) cc_final: 0.7127 (ttt180) REVERT: T 73 ARG cc_start: 0.7087 (mtt180) cc_final: 0.6783 (mtm180) REVERT: T 78 SER cc_start: 0.8501 (m) cc_final: 0.7568 (t) REVERT: T 84 TYR cc_start: 0.8347 (m-80) cc_final: 0.7998 (m-80) REVERT: U 20 LYS cc_start: 0.7711 (mttt) cc_final: 0.7151 (mmmt) REVERT: U 32 LYS cc_start: 0.8204 (mttt) cc_final: 0.7850 (mtmt) REVERT: U 57 ILE cc_start: 0.5958 (pt) cc_final: 0.5608 (mt) REVERT: V 12 GLN cc_start: 0.7667 (pt0) cc_final: 0.7216 (pt0) REVERT: V 17 SER cc_start: 0.8676 (t) cc_final: 0.8436 (t) REVERT: V 43 ASP cc_start: 0.8156 (t70) cc_final: 0.7556 (t70) REVERT: V 45 ASP cc_start: 0.7946 (m-30) cc_final: 0.7551 (m-30) REVERT: W 71 LYS cc_start: 0.8526 (mttt) cc_final: 0.8038 (mtmt) REVERT: W 72 ASN cc_start: 0.7370 (t0) cc_final: 0.6813 (m-40) REVERT: X 17 ARG cc_start: 0.8961 (mmt90) cc_final: 0.8442 (mmm-85) REVERT: X 45 PHE cc_start: 0.8336 (m-80) cc_final: 0.8036 (m-80) REVERT: X 55 MET cc_start: 0.8140 (mtp) cc_final: 0.7540 (mtp) REVERT: X 69 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7613 (mm-30) REVERT: X 71 ARG cc_start: 0.7561 (ttm110) cc_final: 0.6736 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5380 (mt-10) cc_final: 0.4987 (mt-10) REVERT: Y 13 GLU cc_start: 0.8120 (tt0) cc_final: 0.7459 (mt-10) REVERT: Y 17 GLU cc_start: 0.7874 (tp30) cc_final: 0.7563 (tp30) REVERT: Y 18 LEU cc_start: 0.6564 (OUTLIER) cc_final: 0.6195 (mm) REVERT: Y 45 GLN cc_start: 0.8370 (pt0) cc_final: 0.7936 (pp30) REVERT: Z 55 LYS cc_start: 0.8246 (mttt) cc_final: 0.7955 (mtpp) REVERT: 0 11 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7715 (tptt) REVERT: 0 35 GLU cc_start: 0.7335 (tt0) cc_final: 0.7062 (tt0) REVERT: 0 36 LYS cc_start: 0.8285 (mttt) cc_final: 0.7250 (mmtm) REVERT: 1 22 THR cc_start: 0.8349 (p) cc_final: 0.8056 (t) REVERT: 2 1 MET cc_start: 0.7521 (OUTLIER) cc_final: 0.6822 (ppp) REVERT: 4 2 LYS cc_start: 0.8310 (mttt) cc_final: 0.8024 (mttp) REVERT: 4 8 LYS cc_start: 0.8308 (pttt) cc_final: 0.7818 (ptpt) REVERT: 4 18 LYS cc_start: 0.8438 (tttt) cc_final: 0.7572 (ttpp) REVERT: 4 30 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8387 (mt-10) REVERT: 4 36 ARG cc_start: 0.8421 (ttt90) cc_final: 0.8036 (tmm-80) REVERT: 5 1 MET cc_start: 0.3229 (tpt) cc_final: 0.1595 (ttp) REVERT: 6 12 ILE cc_start: 0.6732 (OUTLIER) cc_final: 0.6448 (tt) REVERT: b 14 HIS cc_start: 0.2261 (OUTLIER) cc_final: 0.1196 (p-80) REVERT: b 21 TYR cc_start: 0.8297 (OUTLIER) cc_final: 0.6753 (p90) REVERT: b 109 SER cc_start: 0.8102 (t) cc_final: 0.7834 (p) REVERT: b 151 LYS cc_start: 0.7469 (OUTLIER) cc_final: 0.7109 (ptpt) REVERT: b 173 LYS cc_start: 0.7337 (tttt) cc_final: 0.6930 (ttmm) REVERT: b 176 ASN cc_start: 0.7645 (t0) cc_final: 0.7373 (m-40) REVERT: b 196 ASP cc_start: 0.6683 (m-30) cc_final: 0.6042 (p0) REVERT: b 206 ILE cc_start: 0.7821 (pt) cc_final: 0.7479 (tp) REVERT: b 207 ARG cc_start: 0.5612 (ptp-170) cc_final: 0.5142 (ptm160) REVERT: b 221 ARG cc_start: 0.6591 (OUTLIER) cc_final: 0.6210 (mpt180) REVERT: c 2 GLN cc_start: 0.7720 (pt0) cc_final: 0.7279 (pt0) REVERT: c 35 ASP cc_start: 0.8142 (t70) cc_final: 0.7549 (m-30) REVERT: c 71 ARG cc_start: 0.7129 (mtt180) cc_final: 0.6634 (mmm160) REVERT: c 121 SER cc_start: 0.8436 (t) cc_final: 0.8073 (p) REVERT: c 148 ILE cc_start: 0.8573 (tt) cc_final: 0.8285 (tt) REVERT: c 151 GLU cc_start: 0.7865 (tt0) cc_final: 0.7576 (tt0) REVERT: c 163 ARG cc_start: 0.7460 (OUTLIER) cc_final: 0.6118 (mtm-85) REVERT: c 166 TRP cc_start: 0.8714 (p-90) cc_final: 0.8043 (p-90) REVERT: c 168 ARG cc_start: 0.7828 (ptt-90) cc_final: 0.7119 (ptm-80) REVERT: c 186 SER cc_start: 0.8491 (m) cc_final: 0.7863 (t) REVERT: c 187 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7641 (pt0) REVERT: d 49 ASP cc_start: 0.7274 (m-30) cc_final: 0.6930 (t70) REVERT: d 72 ARG cc_start: 0.7035 (ttp80) cc_final: 0.6810 (ptt-90) REVERT: d 103 ARG cc_start: 0.6113 (mmt180) cc_final: 0.5521 (mmm160) REVERT: d 127 ARG cc_start: 0.5807 (mtp-110) cc_final: 0.5388 (ptp90) REVERT: d 159 GLU cc_start: 0.6820 (tp30) cc_final: 0.6420 (tp30) REVERT: d 177 MET cc_start: 0.2196 (mtt) cc_final: 0.1920 (mtp) REVERT: e 12 GLU cc_start: 0.8090 (pt0) cc_final: 0.7203 (pm20) REVERT: e 19 ARG cc_start: 0.8204 (ttp-110) cc_final: 0.7851 (ttp-170) REVERT: e 42 ASN cc_start: 0.7062 (t0) cc_final: 0.6579 (m-40) REVERT: e 60 GLN cc_start: 0.7599 (mp-120) cc_final: 0.7184 (mp10) REVERT: e 68 ARG cc_start: 0.8223 (mmt90) cc_final: 0.7896 (mtm110) REVERT: e 111 ARG cc_start: 0.7220 (OUTLIER) cc_final: 0.6221 (ttp-170) REVERT: e 115 GLU cc_start: 0.7671 (pt0) cc_final: 0.7353 (pt0) REVERT: e 158 LYS cc_start: 0.6047 (mttm) cc_final: 0.5833 (ptpt) REVERT: f 14 GLN cc_start: 0.6550 (OUTLIER) cc_final: 0.6048 (tp40) REVERT: f 68 GLN cc_start: 0.6678 (OUTLIER) cc_final: 0.6072 (mp10) REVERT: f 81 ASN cc_start: 0.6654 (m-40) cc_final: 0.6101 (m-40) REVERT: g 12 LEU cc_start: 0.7715 (mt) cc_final: 0.7200 (pt) REVERT: g 16 LYS cc_start: 0.7538 (mttt) cc_final: 0.7006 (ttpt) REVERT: g 17 PHE cc_start: 0.5905 (m-10) cc_final: 0.5697 (m-10) REVERT: g 58 LEU cc_start: 0.7145 (pt) cc_final: 0.6545 (tp) REVERT: g 73 GLU cc_start: 0.7700 (pt0) cc_final: 0.7389 (tp30) REVERT: g 85 GLN cc_start: 0.7040 (mm-40) cc_final: 0.6786 (mm110) REVERT: g 142 ARG cc_start: 0.7661 (mmt90) cc_final: 0.7393 (mtm180) REVERT: h 24 VAL cc_start: 0.8105 (t) cc_final: 0.7690 (m) REVERT: h 26 MET cc_start: 0.7426 (ptp) cc_final: 0.7131 (ptp) REVERT: h 90 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7389 (mm-30) REVERT: i 30 ASN cc_start: 0.7543 (m110) cc_final: 0.7236 (m110) REVERT: j 15 HIS cc_start: 0.7368 (p-80) cc_final: 0.6937 (p90) REVERT: j 16 ARG cc_start: 0.7121 (OUTLIER) cc_final: 0.6484 (ptp90) REVERT: j 46 LYS cc_start: 0.8474 (mttt) cc_final: 0.8130 (mttp) REVERT: j 47 GLU cc_start: 0.7915 (tt0) cc_final: 0.7034 (pt0) REVERT: j 67 ILE cc_start: 0.8056 (mt) cc_final: 0.7725 (mp) REVERT: j 97 ASP cc_start: 0.7290 (t0) cc_final: 0.6689 (m-30) REVERT: k 39 ASN cc_start: 0.7194 (OUTLIER) cc_final: 0.6792 (m110) REVERT: k 63 GLN cc_start: 0.7166 (tt0) cc_final: 0.6819 (pt0) REVERT: k 76 TYR cc_start: 0.7515 (m-80) cc_final: 0.7286 (m-80) REVERT: k 80 ASN cc_start: 0.7465 (p0) cc_final: 0.7134 (p0) REVERT: k 118 ASN cc_start: 0.7481 (OUTLIER) cc_final: 0.7251 (m110) REVERT: l 8 ARG cc_start: 0.7596 (ttp80) cc_final: 0.7390 (mtm110) REVERT: l 35 ARG cc_start: 0.7365 (ttm170) cc_final: 0.6878 (tpt-90) REVERT: l 55 ARG cc_start: 0.7651 (tpt170) cc_final: 0.7415 (mmm160) REVERT: l 111 GLN cc_start: 0.7554 (mt0) cc_final: 0.6944 (mm-40) REVERT: m 2 ARG cc_start: 0.7248 (ttm170) cc_final: 0.6723 (tmt170) REVERT: m 12 LYS cc_start: 0.7574 (mtpt) cc_final: 0.7081 (mtmm) REVERT: m 49 GLU cc_start: 0.6954 (tm-30) cc_final: 0.5760 (mm-30) REVERT: m 91 ARG cc_start: 0.7236 (ptt180) cc_final: 0.6721 (ptp-170) REVERT: n 4 SER cc_start: 0.7341 (OUTLIER) cc_final: 0.6824 (t) REVERT: n 15 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7861 (tt) REVERT: n 62 ASN cc_start: 0.8350 (t0) cc_final: 0.7920 (t0) REVERT: o 25 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7531 (tt0) REVERT: o 34 GLN cc_start: 0.8463 (tp-100) cc_final: 0.7757 (tp-100) REVERT: p 61 VAL cc_start: 0.7821 (t) cc_final: 0.7611 (m) REVERT: q 17 GLU cc_start: 0.6939 (mt-10) cc_final: 0.6298 (mm-30) REVERT: q 43 LEU cc_start: 0.7093 (mp) cc_final: 0.6829 (mp) REVERT: q 71 SER cc_start: 0.8519 (m) cc_final: 0.8160 (t) REVERT: r 31 TYR cc_start: 0.8385 (m-80) cc_final: 0.8104 (m-80) REVERT: r 34 GLU cc_start: 0.6746 (tm-30) cc_final: 0.6349 (tm-30) REVERT: s 40 PHE cc_start: 0.7076 (m-10) cc_final: 0.6875 (m-10) REVERT: t 23 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7230 (mmm160) REVERT: t 66 ILE cc_start: 0.6754 (OUTLIER) cc_final: 0.6361 (tt) REVERT: t 84 LYS cc_start: 0.6755 (ttpt) cc_final: 0.6346 (mmtm) REVERT: u 44 ARG cc_start: 0.7431 (mpt180) cc_final: 0.7198 (mmt180) REVERT: z 37 LYS cc_start: 0.6923 (tttt) cc_final: 0.6523 (tppt) REVERT: z 114 GLN cc_start: 0.5424 (OUTLIER) cc_final: 0.5142 (mt0) REVERT: z 117 GLU cc_start: 0.6918 (mt-10) cc_final: 0.6717 (tp30) REVERT: z 121 LEU cc_start: 0.6647 (mt) cc_final: 0.6266 (mt) REVERT: z 151 MET cc_start: 0.6315 (tmm) cc_final: 0.5700 (mpp) REVERT: z 171 ARG cc_start: 0.5452 (ptp-110) cc_final: 0.5067 (mtm180) REVERT: z 235 ILE cc_start: 0.5235 (OUTLIER) cc_final: 0.4792 (tt) REVERT: z 249 GLU cc_start: 0.4113 (OUTLIER) cc_final: 0.3611 (tm-30) REVERT: z 309 TYR cc_start: 0.3063 (t80) cc_final: 0.2806 (t80) REVERT: z 354 ASP cc_start: 0.6377 (m-30) cc_final: 0.5524 (p0) REVERT: z 357 LYS cc_start: 0.6228 (ptmt) cc_final: 0.5886 (tttm) REVERT: z 373 ARG cc_start: 0.6467 (ptt180) cc_final: 0.6260 (ttp80) REVERT: z 382 THR cc_start: 0.7379 (p) cc_final: 0.6984 (t) outliers start: 337 outliers final: 236 residues processed: 1513 average time/residue: 1.3569 time to fit residues: 3539.4328 Evaluate side-chains 1569 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 1288 time to evaluate : 6.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 238 ASN Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 42 ASN Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 40 ARG Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 137 GLU Chi-restraints excluded: chain I residue 135 MET Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 54 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 47 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain W residue 73 ARG Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 67 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 1 MET Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 4 ASN Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 22 MET Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 57 VAL Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 67 LEU Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 111 ARG Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 62 MET Chi-restraints excluded: chain f residue 68 GLN Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 90 VAL Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 103 VAL Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 31 VAL Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain n residue 4 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 47 THR Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 65 MET Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 54 GLU Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 114 GLN Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 1013 optimal weight: 6.9990 chunk 118 optimal weight: 10.0000 chunk 598 optimal weight: 7.9990 chunk 767 optimal weight: 10.0000 chunk 594 optimal weight: 9.9990 chunk 884 optimal weight: 2.9990 chunk 586 optimal weight: 10.0000 chunk 1046 optimal weight: 20.0000 chunk 655 optimal weight: 10.0000 chunk 638 optimal weight: 0.6980 chunk 483 optimal weight: 0.9980 overall best weight: 3.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 165 HIS ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN H 18 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN V 24 ASN Y 27 ASN ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 72 ASN i 109 GLN ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN s 51 HIS t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7853 moved from start: 0.4652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 165441 Z= 0.271 Angle : 0.706 14.871 247157 Z= 0.379 Chirality : 0.037 0.360 31413 Planarity : 0.007 0.135 13500 Dihedral : 23.790 178.827 81838 Min Nonbonded Distance : 1.829 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.58 % Allowed : 9.06 % Favored : 90.36 % Rotamer: Outliers : 6.82 % Allowed : 21.77 % Favored : 71.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.97 (0.10), residues: 6217 helix: 0.08 (0.12), residues: 1930 sheet: -1.59 (0.15), residues: 1124 loop : -2.11 (0.10), residues: 3163 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 212 HIS 0.008 0.001 HIS z 22 PHE 0.021 0.002 PHE V 26 TYR 0.026 0.002 TYR d 75 ARG 0.013 0.001 ARG f 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1679 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1327 time to evaluate : 6.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 20 ASN cc_start: 0.8548 (t0) cc_final: 0.7914 (t0) REVERT: C 65 ASP cc_start: 0.7915 (t0) cc_final: 0.7603 (t0) REVERT: C 96 LYS cc_start: 0.8201 (tptt) cc_final: 0.7779 (tppt) REVERT: C 99 GLU cc_start: 0.6625 (OUTLIER) cc_final: 0.5821 (mt-10) REVERT: C 110 LYS cc_start: 0.7244 (mtmm) cc_final: 0.6964 (ptpt) REVERT: C 124 LYS cc_start: 0.7560 (pttt) cc_final: 0.6975 (ptpt) REVERT: C 131 MET cc_start: 0.7833 (mtm) cc_final: 0.7194 (mpp) REVERT: C 142 ASN cc_start: 0.8681 (t0) cc_final: 0.8271 (t0) REVERT: C 153 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8809 (mt) REVERT: C 166 ARG cc_start: 0.8874 (mtp85) cc_final: 0.8427 (mtp85) REVERT: C 170 TYR cc_start: 0.7319 (m-80) cc_final: 0.6973 (m-80) REVERT: C 180 MET cc_start: 0.8919 (mtm) cc_final: 0.8571 (mtm) REVERT: C 238 ASN cc_start: 0.8647 (OUTLIER) cc_final: 0.8423 (m-40) REVERT: C 252 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8719 (mmtt) REVERT: D 13 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7740 (ptt180) REVERT: D 168 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8124 (mt-10) REVERT: D 200 ASP cc_start: 0.8096 (OUTLIER) cc_final: 0.7764 (m-30) REVERT: E 40 ARG cc_start: 0.8629 (OUTLIER) cc_final: 0.6164 (mtm180) REVERT: E 69 ARG cc_start: 0.8591 (OUTLIER) cc_final: 0.8031 (ptp-170) REVERT: E 73 ILE cc_start: 0.9177 (OUTLIER) cc_final: 0.8928 (mt) REVERT: E 84 THR cc_start: 0.8537 (OUTLIER) cc_final: 0.8169 (p) REVERT: E 88 ARG cc_start: 0.8189 (tpp-160) cc_final: 0.7869 (mmt-90) REVERT: E 111 GLU cc_start: 0.7803 (tp30) cc_final: 0.6839 (tp30) REVERT: E 124 PHE cc_start: 0.6829 (t80) cc_final: 0.6205 (t80) REVERT: E 141 MET cc_start: 0.6264 (OUTLIER) cc_final: 0.5879 (tpt) REVERT: E 154 ASP cc_start: 0.7126 (t0) cc_final: 0.6492 (t0) REVERT: E 194 LYS cc_start: 0.8445 (tptt) cc_final: 0.7774 (mmtp) REVERT: E 197 GLU cc_start: 0.6948 (tm-30) cc_final: 0.6260 (tm-30) REVERT: E 198 GLU cc_start: 0.8006 (tt0) cc_final: 0.7691 (mm-30) REVERT: F 10 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.6998 (mm-30) REVERT: F 14 LYS cc_start: 0.7604 (tptp) cc_final: 0.6956 (mtpp) REVERT: F 55 ASP cc_start: 0.7778 (OUTLIER) cc_final: 0.7545 (m-30) REVERT: F 67 THR cc_start: 0.6878 (OUTLIER) cc_final: 0.6574 (p) REVERT: F 79 ARG cc_start: 0.6500 (ptt180) cc_final: 0.5597 (mtp-110) REVERT: F 111 ARG cc_start: 0.6952 (ttp80) cc_final: 0.5957 (ttm110) REVERT: F 162 ASP cc_start: 0.7549 (p0) cc_final: 0.7124 (m-30) REVERT: G 61 TRP cc_start: 0.7876 (m100) cc_final: 0.7622 (m100) REVERT: G 68 ARG cc_start: 0.6673 (OUTLIER) cc_final: 0.4387 (tpt170) REVERT: G 80 GLU cc_start: 0.6624 (mp0) cc_final: 0.6175 (mp0) REVERT: G 112 VAL cc_start: 0.6216 (OUTLIER) cc_final: 0.5559 (p) REVERT: G 129 GLU cc_start: 0.7024 (tt0) cc_final: 0.6054 (tm-30) REVERT: H 48 GLU cc_start: 0.6132 (tt0) cc_final: 0.5650 (mm-30) REVERT: I 116 MET cc_start: -0.2139 (tpt) cc_final: -0.2623 (ttm) REVERT: I 124 MET cc_start: 0.1458 (mtm) cc_final: 0.1052 (ptp) REVERT: J 3 THR cc_start: 0.7809 (OUTLIER) cc_final: 0.7399 (p) REVERT: J 80 HIS cc_start: 0.8282 (OUTLIER) cc_final: 0.7826 (m-70) REVERT: J 96 ARG cc_start: 0.7362 (mmm160) cc_final: 0.6667 (mmp-170) REVERT: J 99 ARG cc_start: 0.7755 (mmm160) cc_final: 0.7466 (mmm160) REVERT: K 37 ASP cc_start: 0.7450 (m-30) cc_final: 0.6933 (m-30) REVERT: L 21 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.8208 (mmt-90) REVERT: L 86 GLU cc_start: 0.6861 (mm-30) cc_final: 0.6528 (mm-30) REVERT: L 129 LYS cc_start: 0.8052 (mttt) cc_final: 0.7619 (mmmt) REVERT: M 10 ARG cc_start: 0.8420 (mtp180) cc_final: 0.7891 (ttm110) REVERT: M 13 HIS cc_start: 0.8645 (OUTLIER) cc_final: 0.8277 (m-70) REVERT: M 30 SER cc_start: 0.7945 (m) cc_final: 0.7080 (t) REVERT: M 76 LYS cc_start: 0.7904 (OUTLIER) cc_final: 0.6609 (mptt) REVERT: M 127 LYS cc_start: 0.8063 (ttmm) cc_final: 0.7670 (tmtt) REVERT: N 11 ASN cc_start: 0.8698 (m-40) cc_final: 0.8148 (m-40) REVERT: N 18 GLN cc_start: 0.7758 (tt0) cc_final: 0.7188 (tt0) REVERT: N 60 VAL cc_start: 0.8024 (t) cc_final: 0.7780 (p) REVERT: N 107 ASN cc_start: 0.8520 (t0) cc_final: 0.8237 (t0) REVERT: N 114 GLU cc_start: 0.8241 (pm20) cc_final: 0.7781 (pm20) REVERT: N 118 ARG cc_start: 0.7062 (mtp180) cc_final: 0.6154 (mmp-170) REVERT: O 98 GLN cc_start: 0.8095 (OUTLIER) cc_final: 0.7676 (mm-40) REVERT: P 6 GLN cc_start: 0.8209 (tt0) cc_final: 0.7800 (tp-100) REVERT: P 9 GLN cc_start: 0.6591 (tt0) cc_final: 0.6070 (mt0) REVERT: P 26 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7733 (tp30) REVERT: P 109 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7876 (mt) REVERT: P 111 GLU cc_start: 0.8340 (tt0) cc_final: 0.7564 (tm-30) REVERT: Q 12 ARG cc_start: 0.7839 (ptm-80) cc_final: 0.7434 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8259 (tm-30) cc_final: 0.7865 (tm-30) REVERT: Q 88 GLU cc_start: 0.6617 (OUTLIER) cc_final: 0.5489 (tp30) REVERT: R 10 LYS cc_start: 0.8344 (pttm) cc_final: 0.8063 (pttm) REVERT: R 13 ARG cc_start: 0.7519 (ttp80) cc_final: 0.7302 (ttp80) REVERT: R 53 PHE cc_start: 0.6949 (m-80) cc_final: 0.6349 (m-80) REVERT: R 87 GLN cc_start: 0.8082 (tt0) cc_final: 0.7828 (mt0) REVERT: S 6 LYS cc_start: 0.8002 (ptpt) cc_final: 0.7677 (ptmt) REVERT: S 11 ARG cc_start: 0.7347 (tpt170) cc_final: 0.6908 (tpp-160) REVERT: S 78 GLU cc_start: 0.8676 (pt0) cc_final: 0.8404 (pt0) REVERT: S 92 ARG cc_start: 0.7412 (ptp90) cc_final: 0.6850 (ptm-80) REVERT: T 33 LYS cc_start: 0.7693 (mtpp) cc_final: 0.6957 (mtmt) REVERT: T 39 THR cc_start: 0.7904 (p) cc_final: 0.7659 (t) REVERT: T 69 ARG cc_start: 0.8184 (ttp-110) cc_final: 0.7164 (ttt180) REVERT: T 78 SER cc_start: 0.8542 (m) cc_final: 0.7691 (t) REVERT: T 84 TYR cc_start: 0.8372 (m-80) cc_final: 0.8029 (m-80) REVERT: U 20 LYS cc_start: 0.7764 (mttt) cc_final: 0.7229 (mmmt) REVERT: U 32 LYS cc_start: 0.8170 (mttt) cc_final: 0.7798 (mtmt) REVERT: U 57 ILE cc_start: 0.5993 (pt) cc_final: 0.5625 (mt) REVERT: V 12 GLN cc_start: 0.7667 (pt0) cc_final: 0.7221 (pt0) REVERT: V 17 SER cc_start: 0.8684 (t) cc_final: 0.8448 (t) REVERT: V 43 ASP cc_start: 0.8144 (t70) cc_final: 0.7568 (t70) REVERT: V 45 ASP cc_start: 0.8000 (m-30) cc_final: 0.7642 (m-30) REVERT: W 71 LYS cc_start: 0.8638 (mttt) cc_final: 0.8145 (mtmt) REVERT: X 17 ARG cc_start: 0.8964 (mmt90) cc_final: 0.8444 (mmm-85) REVERT: X 26 ARG cc_start: 0.8801 (OUTLIER) cc_final: 0.8579 (ptm160) REVERT: X 45 PHE cc_start: 0.8354 (m-80) cc_final: 0.8102 (m-80) REVERT: X 55 MET cc_start: 0.8183 (mtp) cc_final: 0.7579 (mtp) REVERT: X 71 ARG cc_start: 0.7511 (ttm110) cc_final: 0.6650 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5473 (mt-10) cc_final: 0.5061 (mt-10) REVERT: Y 13 GLU cc_start: 0.8129 (tt0) cc_final: 0.7475 (mt-10) REVERT: Y 17 GLU cc_start: 0.7880 (tp30) cc_final: 0.7564 (tp30) REVERT: Y 18 LEU cc_start: 0.6586 (OUTLIER) cc_final: 0.6191 (mm) REVERT: Y 45 GLN cc_start: 0.8397 (pt0) cc_final: 0.7947 (pp30) REVERT: Z 55 LYS cc_start: 0.8222 (mttt) cc_final: 0.7977 (mtpp) REVERT: 0 11 LYS cc_start: 0.8216 (ttmt) cc_final: 0.7729 (tptt) REVERT: 0 36 LYS cc_start: 0.8287 (mttt) cc_final: 0.7469 (mmtm) REVERT: 1 22 THR cc_start: 0.8394 (p) cc_final: 0.8111 (t) REVERT: 2 1 MET cc_start: 0.7518 (OUTLIER) cc_final: 0.6864 (ppp) REVERT: 4 2 LYS cc_start: 0.8312 (mttt) cc_final: 0.7995 (mttp) REVERT: 4 8 LYS cc_start: 0.8315 (pttt) cc_final: 0.7982 (ptpt) REVERT: 4 18 LYS cc_start: 0.8414 (tttt) cc_final: 0.7587 (ttpp) REVERT: 4 24 ARG cc_start: 0.7260 (mtt90) cc_final: 0.6955 (mtt90) REVERT: 4 30 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8397 (mt-10) REVERT: 4 36 ARG cc_start: 0.8460 (ttt90) cc_final: 0.8051 (tmm-80) REVERT: 5 1 MET cc_start: 0.3328 (tpt) cc_final: 0.1672 (ttp) REVERT: 6 12 ILE cc_start: 0.6607 (OUTLIER) cc_final: 0.6383 (tt) REVERT: b 14 HIS cc_start: 0.2252 (OUTLIER) cc_final: 0.1244 (p-80) REVERT: b 21 TYR cc_start: 0.8264 (OUTLIER) cc_final: 0.6710 (p90) REVERT: b 25 LYS cc_start: 0.8517 (mmtt) cc_final: 0.7945 (mtpt) REVERT: b 109 SER cc_start: 0.8115 (t) cc_final: 0.7838 (p) REVERT: b 151 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7015 (ptpp) REVERT: b 168 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7700 (mm-30) REVERT: b 173 LYS cc_start: 0.7282 (tttt) cc_final: 0.6954 (ttmm) REVERT: b 176 ASN cc_start: 0.7562 (t0) cc_final: 0.7287 (m-40) REVERT: b 196 ASP cc_start: 0.6539 (m-30) cc_final: 0.5942 (p0) REVERT: b 206 ILE cc_start: 0.7778 (pt) cc_final: 0.7566 (tp) REVERT: b 221 ARG cc_start: 0.6558 (OUTLIER) cc_final: 0.6188 (mpt180) REVERT: c 35 ASP cc_start: 0.8312 (t70) cc_final: 0.7694 (m-30) REVERT: c 71 ARG cc_start: 0.7251 (mtt180) cc_final: 0.6733 (mmm160) REVERT: c 121 SER cc_start: 0.8438 (t) cc_final: 0.8080 (p) REVERT: c 129 PHE cc_start: 0.8119 (p90) cc_final: 0.7733 (p90) REVERT: c 151 GLU cc_start: 0.7894 (tt0) cc_final: 0.7619 (tt0) REVERT: c 163 ARG cc_start: 0.7472 (OUTLIER) cc_final: 0.6122 (mtm-85) REVERT: c 166 TRP cc_start: 0.8743 (p-90) cc_final: 0.8243 (p-90) REVERT: c 168 ARG cc_start: 0.7850 (ptt-90) cc_final: 0.7004 (ptm-80) REVERT: c 169 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7130 (tt0) REVERT: c 180 ASP cc_start: 0.7613 (t0) cc_final: 0.7352 (t0) REVERT: c 186 SER cc_start: 0.8397 (m) cc_final: 0.7849 (t) REVERT: c 187 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7685 (pt0) REVERT: d 49 ASP cc_start: 0.7298 (m-30) cc_final: 0.6872 (t70) REVERT: d 72 ARG cc_start: 0.7146 (ttp80) cc_final: 0.6687 (ptt-90) REVERT: d 103 ARG cc_start: 0.6009 (mmt180) cc_final: 0.5409 (mmm160) REVERT: d 127 ARG cc_start: 0.5870 (mtp-110) cc_final: 0.5478 (ptp90) REVERT: d 177 MET cc_start: 0.2124 (mtt) cc_final: 0.1844 (mtp) REVERT: e 12 GLU cc_start: 0.8100 (pt0) cc_final: 0.7213 (pm20) REVERT: e 19 ARG cc_start: 0.8265 (ttp-110) cc_final: 0.7889 (ttp-170) REVERT: e 42 ASN cc_start: 0.7322 (t0) cc_final: 0.6698 (m110) REVERT: e 60 GLN cc_start: 0.7613 (mp-120) cc_final: 0.7187 (mp10) REVERT: e 68 ARG cc_start: 0.8221 (mmt90) cc_final: 0.7840 (mtm110) REVERT: e 111 ARG cc_start: 0.7233 (OUTLIER) cc_final: 0.6246 (ttp-170) REVERT: e 115 GLU cc_start: 0.7705 (pt0) cc_final: 0.7390 (pt0) REVERT: e 158 LYS cc_start: 0.5978 (mttm) cc_final: 0.5775 (ptpt) REVERT: f 9 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7641 (mmm) REVERT: f 14 GLN cc_start: 0.6619 (OUTLIER) cc_final: 0.6285 (mp10) REVERT: f 44 ARG cc_start: 0.7773 (ttm110) cc_final: 0.7534 (ttm110) REVERT: f 81 ASN cc_start: 0.6529 (m-40) cc_final: 0.5972 (m-40) REVERT: g 12 LEU cc_start: 0.7725 (mt) cc_final: 0.7181 (pt) REVERT: g 16 LYS cc_start: 0.7473 (mttt) cc_final: 0.6939 (ttpt) REVERT: g 58 LEU cc_start: 0.6945 (pt) cc_final: 0.6297 (tp) REVERT: g 85 GLN cc_start: 0.7138 (mm-40) cc_final: 0.6779 (mm-40) REVERT: g 142 ARG cc_start: 0.7622 (mmt90) cc_final: 0.7290 (mtm180) REVERT: h 24 VAL cc_start: 0.8170 (t) cc_final: 0.7768 (m) REVERT: h 26 MET cc_start: 0.7432 (ptp) cc_final: 0.7097 (ptp) REVERT: h 90 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7263 (mm-30) REVERT: i 30 ASN cc_start: 0.7226 (m110) cc_final: 0.6894 (m110) REVERT: j 15 HIS cc_start: 0.7456 (p-80) cc_final: 0.7095 (p90) REVERT: j 16 ARG cc_start: 0.7118 (OUTLIER) cc_final: 0.6467 (ptp90) REVERT: j 46 LYS cc_start: 0.8491 (mttt) cc_final: 0.8107 (mttp) REVERT: j 47 GLU cc_start: 0.7894 (tt0) cc_final: 0.6955 (pt0) REVERT: j 97 ASP cc_start: 0.7369 (t0) cc_final: 0.6776 (m-30) REVERT: k 39 ASN cc_start: 0.7252 (OUTLIER) cc_final: 0.6878 (m110) REVERT: k 63 GLN cc_start: 0.7210 (tt0) cc_final: 0.6785 (pt0) REVERT: k 80 ASN cc_start: 0.7448 (p0) cc_final: 0.7101 (p0) REVERT: l 8 ARG cc_start: 0.7624 (ttp80) cc_final: 0.7417 (mtm110) REVERT: l 35 ARG cc_start: 0.7397 (ttm170) cc_final: 0.6928 (tpt-90) REVERT: l 111 GLN cc_start: 0.7526 (mt0) cc_final: 0.7214 (mm-40) REVERT: m 2 ARG cc_start: 0.7268 (ttm170) cc_final: 0.6759 (tmt170) REVERT: m 12 LYS cc_start: 0.7536 (mtpt) cc_final: 0.7013 (mtmm) REVERT: m 49 GLU cc_start: 0.7007 (tm-30) cc_final: 0.5927 (mm-30) REVERT: m 91 ARG cc_start: 0.7214 (ptt180) cc_final: 0.6736 (ptp-170) REVERT: n 15 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7883 (tt) REVERT: n 47 LYS cc_start: 0.7742 (tttt) cc_final: 0.7377 (tptt) REVERT: n 62 ASN cc_start: 0.8367 (t0) cc_final: 0.7945 (t0) REVERT: o 25 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7487 (tt0) REVERT: o 34 GLN cc_start: 0.8506 (tp-100) cc_final: 0.8059 (tp-100) REVERT: p 61 VAL cc_start: 0.7840 (t) cc_final: 0.7631 (m) REVERT: q 17 GLU cc_start: 0.7006 (mt-10) cc_final: 0.6388 (mm-30) REVERT: q 43 LEU cc_start: 0.7046 (mp) cc_final: 0.6747 (mp) REVERT: q 71 SER cc_start: 0.8580 (m) cc_final: 0.8205 (t) REVERT: r 31 TYR cc_start: 0.8393 (m-80) cc_final: 0.8068 (m-80) REVERT: t 23 ARG cc_start: 0.7776 (OUTLIER) cc_final: 0.7147 (mmm160) REVERT: t 53 MET cc_start: 0.7485 (ttt) cc_final: 0.7283 (tmm) REVERT: t 66 ILE cc_start: 0.6915 (mm) cc_final: 0.6570 (tt) REVERT: t 84 LYS cc_start: 0.6833 (ttpt) cc_final: 0.6385 (mmtm) REVERT: u 44 ARG cc_start: 0.7472 (mpt180) cc_final: 0.7205 (mmt180) REVERT: z 37 LYS cc_start: 0.6930 (tttt) cc_final: 0.6539 (tppt) REVERT: z 121 LEU cc_start: 0.6625 (mt) cc_final: 0.6250 (mt) REVERT: z 128 PRO cc_start: 0.6035 (Cg_exo) cc_final: 0.5807 (Cg_endo) REVERT: z 151 MET cc_start: 0.6325 (tmm) cc_final: 0.5781 (mpp) REVERT: z 152 GLU cc_start: 0.5728 (tt0) cc_final: 0.5174 (tp30) REVERT: z 171 ARG cc_start: 0.5460 (ptp-110) cc_final: 0.5032 (mtm180) REVERT: z 235 ILE cc_start: 0.5152 (OUTLIER) cc_final: 0.4738 (tt) REVERT: z 249 GLU cc_start: 0.4028 (OUTLIER) cc_final: 0.3526 (tm-30) REVERT: z 304 PHE cc_start: 0.4959 (p90) cc_final: 0.4752 (p90) REVERT: z 306 SER cc_start: 0.5580 (p) cc_final: 0.5264 (t) REVERT: z 309 TYR cc_start: 0.3205 (t80) cc_final: 0.2960 (t80) REVERT: z 354 ASP cc_start: 0.6186 (m-30) cc_final: 0.5321 (p0) REVERT: z 357 LYS cc_start: 0.6286 (ptmt) cc_final: 0.6061 (ptmm) REVERT: z 373 ARG cc_start: 0.6540 (ptt180) cc_final: 0.6312 (ttp80) REVERT: z 382 THR cc_start: 0.7366 (p) cc_final: 0.6955 (t) REVERT: z 390 LYS cc_start: 0.6072 (tttt) cc_final: 0.5834 (tmmt) outliers start: 352 outliers final: 277 residues processed: 1529 average time/residue: 1.3456 time to fit residues: 3558.8851 Evaluate side-chains 1615 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1294 time to evaluate : 6.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 238 ASN Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 92 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 7 ASP Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 40 ARG Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 45 ASP Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain H residue 137 GLU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 43 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 54 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 76 GLU Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 36 TYR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 47 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 73 ARG Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 26 ARG Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 67 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 1 MET Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 4 ASN Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 22 MET Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 57 VAL Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 207 ARG Chi-restraints excluded: chain b residue 213 LEU Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 67 LEU Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 111 ARG Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 9 MET Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 32 ASP Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 90 VAL Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 103 VAL Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 31 VAL Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 126 ARG Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 35 SER Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 47 THR Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 65 MET Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain z residue 6 GLU Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 54 GLU Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 297 THR Chi-restraints excluded: chain z residue 337 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 647 optimal weight: 10.0000 chunk 418 optimal weight: 0.1980 chunk 625 optimal weight: 5.9990 chunk 315 optimal weight: 1.9990 chunk 205 optimal weight: 8.9990 chunk 202 optimal weight: 7.9990 chunk 665 optimal weight: 20.0000 chunk 713 optimal weight: 10.0000 chunk 517 optimal weight: 3.9990 chunk 97 optimal weight: 8.9990 chunk 822 optimal weight: 8.9990 overall best weight: 4.0388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 116 GLN E 165 HIS H 11 ASN H 18 GLN J 47 HIS ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN ** X 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 27 ASN d 53 GLN e 72 ASN i 109 GLN n 3 GLN o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 79 ASN r 30 ASN t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 moved from start: 0.4814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 165441 Z= 0.271 Angle : 0.703 14.850 247157 Z= 0.377 Chirality : 0.037 0.350 31413 Planarity : 0.007 0.134 13500 Dihedral : 23.789 178.900 81836 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.56 % Allowed : 8.56 % Favored : 90.88 % Rotamer: Outliers : 6.72 % Allowed : 22.25 % Favored : 71.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.92 (0.10), residues: 6217 helix: 0.11 (0.12), residues: 1928 sheet: -1.50 (0.15), residues: 1108 loop : -2.11 (0.10), residues: 3181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP M 64 HIS 0.015 0.001 HIS b 167 PHE 0.023 0.002 PHE V 26 TYR 0.026 0.002 TYR d 75 ARG 0.013 0.001 ARG G 151 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1651 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1304 time to evaluate : 5.858 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: C 20 ASN cc_start: 0.8524 (t0) cc_final: 0.7896 (t0) REVERT: C 65 ASP cc_start: 0.7905 (t0) cc_final: 0.7590 (t0) REVERT: C 96 LYS cc_start: 0.8204 (tptt) cc_final: 0.7783 (tppt) REVERT: C 99 GLU cc_start: 0.6567 (OUTLIER) cc_final: 0.5775 (mt-10) REVERT: C 110 LYS cc_start: 0.7270 (mtmm) cc_final: 0.6975 (ptpt) REVERT: C 124 LYS cc_start: 0.7551 (pttt) cc_final: 0.6999 (ptpp) REVERT: C 131 MET cc_start: 0.8039 (mtm) cc_final: 0.7690 (mtm) REVERT: C 142 ASN cc_start: 0.8711 (t0) cc_final: 0.8341 (t0) REVERT: C 153 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8858 (mt) REVERT: C 166 ARG cc_start: 0.8877 (mtp85) cc_final: 0.8396 (mtp85) REVERT: C 170 TYR cc_start: 0.7240 (m-80) cc_final: 0.6959 (m-80) REVERT: C 180 MET cc_start: 0.8920 (mtm) cc_final: 0.8569 (mtm) REVERT: C 238 ASN cc_start: 0.8633 (OUTLIER) cc_final: 0.8408 (m-40) REVERT: C 252 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8744 (mmtt) REVERT: D 13 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7764 (ptt180) REVERT: D 137 SER cc_start: 0.9462 (m) cc_final: 0.9163 (p) REVERT: D 168 GLU cc_start: 0.8495 (mt-10) cc_final: 0.8107 (mt-10) REVERT: D 200 ASP cc_start: 0.8090 (OUTLIER) cc_final: 0.7786 (m-30) REVERT: E 40 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.6110 (mtm180) REVERT: E 69 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.8101 (ptp-170) REVERT: E 73 ILE cc_start: 0.9181 (OUTLIER) cc_final: 0.8929 (mt) REVERT: E 84 THR cc_start: 0.8582 (OUTLIER) cc_final: 0.8221 (p) REVERT: E 88 ARG cc_start: 0.8176 (tpp-160) cc_final: 0.7847 (mmt-90) REVERT: E 124 PHE cc_start: 0.6817 (t80) cc_final: 0.6139 (t80) REVERT: E 141 MET cc_start: 0.6269 (OUTLIER) cc_final: 0.5841 (tpt) REVERT: E 154 ASP cc_start: 0.7153 (t0) cc_final: 0.6499 (t0) REVERT: E 197 GLU cc_start: 0.6808 (tm-30) cc_final: 0.6123 (tm-30) REVERT: E 198 GLU cc_start: 0.8047 (tt0) cc_final: 0.7742 (mm-30) REVERT: F 10 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.6978 (mm-30) REVERT: F 14 LYS cc_start: 0.7608 (tptp) cc_final: 0.6963 (mtpp) REVERT: F 55 ASP cc_start: 0.7721 (OUTLIER) cc_final: 0.7371 (m-30) REVERT: F 67 THR cc_start: 0.6889 (OUTLIER) cc_final: 0.6589 (p) REVERT: F 79 ARG cc_start: 0.6512 (ptt180) cc_final: 0.5628 (mtp-110) REVERT: F 95 MET cc_start: 0.8046 (tpp) cc_final: 0.7424 (tpp) REVERT: F 111 ARG cc_start: 0.6973 (ttp80) cc_final: 0.5988 (ttm110) REVERT: F 134 GLN cc_start: 0.5881 (mp10) cc_final: 0.5252 (mp10) REVERT: G 61 TRP cc_start: 0.7710 (m100) cc_final: 0.7466 (m100) REVERT: G 80 GLU cc_start: 0.6519 (mp0) cc_final: 0.6072 (mp0) REVERT: G 112 VAL cc_start: 0.6124 (OUTLIER) cc_final: 0.5591 (p) REVERT: G 129 GLU cc_start: 0.7055 (tt0) cc_final: 0.6098 (tm-30) REVERT: G 151 ARG cc_start: 0.7728 (ttm-80) cc_final: 0.7328 (ttm110) REVERT: H 48 GLU cc_start: 0.6172 (tt0) cc_final: 0.5664 (mm-30) REVERT: H 58 LEU cc_start: 0.3941 (tt) cc_final: 0.3521 (mt) REVERT: I 116 MET cc_start: -0.2059 (tpt) cc_final: -0.2742 (ttm) REVERT: J 80 HIS cc_start: 0.8301 (OUTLIER) cc_final: 0.7862 (m-70) REVERT: J 96 ARG cc_start: 0.7381 (mmm160) cc_final: 0.6693 (mmp-170) REVERT: J 99 ARG cc_start: 0.7863 (mmm160) cc_final: 0.7562 (mmm160) REVERT: K 37 ASP cc_start: 0.7441 (m-30) cc_final: 0.6923 (m-30) REVERT: K 111 LYS cc_start: 0.8064 (OUTLIER) cc_final: 0.7851 (ttmm) REVERT: L 21 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.8197 (mmt-90) REVERT: L 86 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6541 (mm-30) REVERT: L 129 LYS cc_start: 0.7849 (mttt) cc_final: 0.7431 (mmmt) REVERT: M 13 HIS cc_start: 0.8625 (OUTLIER) cc_final: 0.8252 (m-70) REVERT: M 30 SER cc_start: 0.7921 (m) cc_final: 0.7051 (t) REVERT: M 76 LYS cc_start: 0.7893 (OUTLIER) cc_final: 0.6596 (mptt) REVERT: M 127 LYS cc_start: 0.8062 (ttmm) cc_final: 0.7667 (tmtt) REVERT: N 11 ASN cc_start: 0.8693 (m-40) cc_final: 0.8144 (m-40) REVERT: N 18 GLN cc_start: 0.7814 (tt0) cc_final: 0.7172 (tt0) REVERT: N 60 VAL cc_start: 0.8036 (t) cc_final: 0.7793 (p) REVERT: N 107 ASN cc_start: 0.8505 (t0) cc_final: 0.8239 (t0) REVERT: N 114 GLU cc_start: 0.8251 (pm20) cc_final: 0.7772 (pm20) REVERT: N 118 ARG cc_start: 0.7027 (mtp180) cc_final: 0.5998 (mmp-170) REVERT: O 98 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.7685 (mm-40) REVERT: P 6 GLN cc_start: 0.8157 (tt0) cc_final: 0.7777 (tp-100) REVERT: P 9 GLN cc_start: 0.6715 (tt0) cc_final: 0.6170 (mt0) REVERT: P 26 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7693 (tp30) REVERT: P 109 ILE cc_start: 0.8102 (OUTLIER) cc_final: 0.7896 (mt) REVERT: P 111 GLU cc_start: 0.8333 (tt0) cc_final: 0.7543 (tm-30) REVERT: Q 12 ARG cc_start: 0.7836 (ptm-80) cc_final: 0.7438 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8274 (tm-30) cc_final: 0.7892 (tm-30) REVERT: Q 88 GLU cc_start: 0.6687 (OUTLIER) cc_final: 0.5541 (tp30) REVERT: R 10 LYS cc_start: 0.8341 (pttm) cc_final: 0.8082 (pttm) REVERT: R 53 PHE cc_start: 0.6963 (m-80) cc_final: 0.6388 (m-80) REVERT: R 87 GLN cc_start: 0.8095 (tt0) cc_final: 0.7838 (mt0) REVERT: S 6 LYS cc_start: 0.8006 (ptpt) cc_final: 0.7683 (ptmt) REVERT: S 11 ARG cc_start: 0.7358 (tpt170) cc_final: 0.6906 (tpp-160) REVERT: S 78 GLU cc_start: 0.8694 (pt0) cc_final: 0.8416 (pt0) REVERT: S 92 ARG cc_start: 0.7418 (ptp90) cc_final: 0.6911 (ptm-80) REVERT: T 33 LYS cc_start: 0.7694 (mtpp) cc_final: 0.6917 (mtmt) REVERT: T 69 ARG cc_start: 0.8034 (ttp-110) cc_final: 0.7064 (ttt180) REVERT: T 73 ARG cc_start: 0.7178 (mtt180) cc_final: 0.6895 (mtm180) REVERT: T 78 SER cc_start: 0.8535 (m) cc_final: 0.7680 (t) REVERT: T 84 TYR cc_start: 0.8375 (m-80) cc_final: 0.8048 (m-80) REVERT: U 20 LYS cc_start: 0.7765 (mttt) cc_final: 0.7230 (mmmt) REVERT: U 32 LYS cc_start: 0.8208 (mttt) cc_final: 0.7839 (mtmt) REVERT: U 57 ILE cc_start: 0.6154 (pt) cc_final: 0.5833 (mt) REVERT: V 12 GLN cc_start: 0.7655 (pt0) cc_final: 0.7228 (pt0) REVERT: V 17 SER cc_start: 0.8682 (t) cc_final: 0.8450 (t) REVERT: V 43 ASP cc_start: 0.8146 (t70) cc_final: 0.7648 (t0) REVERT: V 45 ASP cc_start: 0.7945 (m-30) cc_final: 0.7555 (m-30) REVERT: W 71 LYS cc_start: 0.8551 (mttt) cc_final: 0.8074 (mtmt) REVERT: X 26 ARG cc_start: 0.8803 (OUTLIER) cc_final: 0.8567 (ptm160) REVERT: X 45 PHE cc_start: 0.8354 (m-80) cc_final: 0.8128 (m-80) REVERT: X 55 MET cc_start: 0.8173 (mtp) cc_final: 0.7570 (mtp) REVERT: X 71 ARG cc_start: 0.7532 (ttm110) cc_final: 0.6651 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5277 (mt-10) cc_final: 0.5002 (mt-10) REVERT: Y 13 GLU cc_start: 0.8159 (tt0) cc_final: 0.7879 (mt-10) REVERT: Y 17 GLU cc_start: 0.7903 (tp30) cc_final: 0.7617 (tp30) REVERT: Y 18 LEU cc_start: 0.6575 (OUTLIER) cc_final: 0.6184 (mm) REVERT: Y 45 GLN cc_start: 0.8398 (pt0) cc_final: 0.7949 (pp30) REVERT: Z 55 LYS cc_start: 0.8227 (mttt) cc_final: 0.7975 (mtpp) REVERT: 0 11 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7724 (tptt) REVERT: 0 36 LYS cc_start: 0.8299 (mttt) cc_final: 0.7476 (mmtm) REVERT: 1 22 THR cc_start: 0.8396 (p) cc_final: 0.8112 (t) REVERT: 1 52 LYS cc_start: 0.7914 (mttt) cc_final: 0.7587 (tptm) REVERT: 2 1 MET cc_start: 0.7544 (OUTLIER) cc_final: 0.6908 (ppp) REVERT: 4 2 LYS cc_start: 0.8281 (mttt) cc_final: 0.7983 (mttp) REVERT: 4 8 LYS cc_start: 0.8307 (pttt) cc_final: 0.7822 (ptpt) REVERT: 4 18 LYS cc_start: 0.8419 (tttt) cc_final: 0.7587 (ttpp) REVERT: 4 24 ARG cc_start: 0.7288 (mtt90) cc_final: 0.6963 (mtt90) REVERT: 4 30 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8385 (mt-10) REVERT: 4 36 ARG cc_start: 0.8461 (ttt90) cc_final: 0.8060 (tmm-80) REVERT: 5 1 MET cc_start: 0.3578 (tpt) cc_final: 0.1988 (ttp) REVERT: 6 12 ILE cc_start: 0.6438 (OUTLIER) cc_final: 0.6215 (tt) REVERT: b 14 HIS cc_start: 0.2060 (OUTLIER) cc_final: 0.1039 (p-80) REVERT: b 21 TYR cc_start: 0.8088 (OUTLIER) cc_final: 0.6431 (p90) REVERT: b 25 LYS cc_start: 0.8548 (mmtt) cc_final: 0.7993 (mtpt) REVERT: b 109 SER cc_start: 0.8122 (t) cc_final: 0.7857 (p) REVERT: b 151 LYS cc_start: 0.7365 (OUTLIER) cc_final: 0.7007 (ptpp) REVERT: b 173 LYS cc_start: 0.7400 (tttt) cc_final: 0.7026 (ttmm) REVERT: b 176 ASN cc_start: 0.7566 (t0) cc_final: 0.7276 (m-40) REVERT: b 196 ASP cc_start: 0.6528 (m-30) cc_final: 0.6306 (p0) REVERT: b 206 ILE cc_start: 0.7722 (pt) cc_final: 0.7510 (tp) REVERT: b 207 ARG cc_start: 0.5711 (OUTLIER) cc_final: 0.5321 (ptm160) REVERT: b 221 ARG cc_start: 0.6670 (OUTLIER) cc_final: 0.6307 (mpt180) REVERT: c 35 ASP cc_start: 0.8419 (t70) cc_final: 0.7795 (m-30) REVERT: c 71 ARG cc_start: 0.7371 (mtt180) cc_final: 0.6838 (mmm160) REVERT: c 121 SER cc_start: 0.8448 (t) cc_final: 0.8086 (p) REVERT: c 129 PHE cc_start: 0.8090 (p90) cc_final: 0.7757 (p90) REVERT: c 151 GLU cc_start: 0.7816 (tt0) cc_final: 0.7540 (tt0) REVERT: c 163 ARG cc_start: 0.7463 (OUTLIER) cc_final: 0.6119 (mtm-85) REVERT: c 166 TRP cc_start: 0.8730 (p-90) cc_final: 0.8284 (p-90) REVERT: c 168 ARG cc_start: 0.7747 (ptt-90) cc_final: 0.6966 (ptm-80) REVERT: c 169 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7279 (tt0) REVERT: c 180 ASP cc_start: 0.7604 (t0) cc_final: 0.7320 (t0) REVERT: c 186 SER cc_start: 0.8525 (m) cc_final: 0.7905 (t) REVERT: c 187 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7713 (pt0) REVERT: d 49 ASP cc_start: 0.7176 (m-30) cc_final: 0.6879 (t70) REVERT: d 72 ARG cc_start: 0.7083 (ttp80) cc_final: 0.6636 (ptt-90) REVERT: d 103 ARG cc_start: 0.6027 (mmt180) cc_final: 0.5469 (mmm160) REVERT: d 127 ARG cc_start: 0.5946 (mtp-110) cc_final: 0.5559 (ptp90) REVERT: e 12 GLU cc_start: 0.8153 (pt0) cc_final: 0.7250 (pm20) REVERT: e 19 ARG cc_start: 0.8241 (ttp-110) cc_final: 0.7841 (ttp-170) REVERT: e 42 ASN cc_start: 0.7376 (t0) cc_final: 0.6867 (m-40) REVERT: e 60 GLN cc_start: 0.7618 (mp-120) cc_final: 0.7181 (mp10) REVERT: e 68 ARG cc_start: 0.8206 (mmt90) cc_final: 0.7832 (mtm110) REVERT: e 111 ARG cc_start: 0.7393 (OUTLIER) cc_final: 0.6464 (ttp-170) REVERT: e 115 GLU cc_start: 0.7558 (pt0) cc_final: 0.7308 (pt0) REVERT: f 9 MET cc_start: 0.7975 (OUTLIER) cc_final: 0.7608 (mmm) REVERT: f 81 ASN cc_start: 0.6574 (m-40) cc_final: 0.6008 (m-40) REVERT: g 12 LEU cc_start: 0.7729 (mt) cc_final: 0.7192 (pt) REVERT: g 16 LYS cc_start: 0.7379 (mttt) cc_final: 0.6963 (tttm) REVERT: g 58 LEU cc_start: 0.6806 (pt) cc_final: 0.6135 (tp) REVERT: g 85 GLN cc_start: 0.6820 (mm-40) cc_final: 0.6505 (mm-40) REVERT: g 142 ARG cc_start: 0.7508 (mmt90) cc_final: 0.7193 (mtm180) REVERT: h 24 VAL cc_start: 0.8151 (t) cc_final: 0.7752 (m) REVERT: h 26 MET cc_start: 0.7430 (ptp) cc_final: 0.7094 (ptp) REVERT: h 106 SER cc_start: 0.8468 (OUTLIER) cc_final: 0.8170 (t) REVERT: i 30 ASN cc_start: 0.7205 (m110) cc_final: 0.6868 (m110) REVERT: j 15 HIS cc_start: 0.7646 (p-80) cc_final: 0.7300 (p90) REVERT: j 16 ARG cc_start: 0.7229 (OUTLIER) cc_final: 0.6565 (ptp90) REVERT: j 46 LYS cc_start: 0.8482 (mttt) cc_final: 0.8099 (mttp) REVERT: j 47 GLU cc_start: 0.7870 (tt0) cc_final: 0.6918 (pt0) REVERT: j 97 ASP cc_start: 0.7386 (t0) cc_final: 0.6783 (m-30) REVERT: k 39 ASN cc_start: 0.7239 (OUTLIER) cc_final: 0.6970 (m-40) REVERT: k 63 GLN cc_start: 0.7223 (tt0) cc_final: 0.6787 (pt0) REVERT: k 80 ASN cc_start: 0.7439 (p0) cc_final: 0.7107 (p0) REVERT: k 125 LYS cc_start: 0.7515 (ttmm) cc_final: 0.7180 (tmtt) REVERT: l 8 ARG cc_start: 0.7613 (ttp80) cc_final: 0.7372 (mtm110) REVERT: l 35 ARG cc_start: 0.7379 (ttm170) cc_final: 0.6886 (tpt-90) REVERT: l 111 GLN cc_start: 0.7532 (mt0) cc_final: 0.7234 (mm-40) REVERT: m 2 ARG cc_start: 0.7179 (ttm170) cc_final: 0.6655 (tmt170) REVERT: m 12 LYS cc_start: 0.7529 (mtpt) cc_final: 0.7050 (mtmm) REVERT: m 49 GLU cc_start: 0.7009 (tm-30) cc_final: 0.5953 (mm-30) REVERT: m 91 ARG cc_start: 0.7189 (ptt180) cc_final: 0.6732 (ptp-170) REVERT: n 15 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7859 (tt) REVERT: n 62 ASN cc_start: 0.8365 (t0) cc_final: 0.7934 (t0) REVERT: o 25 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7490 (tt0) REVERT: o 34 GLN cc_start: 0.8507 (tp-100) cc_final: 0.8204 (tp-100) REVERT: p 61 VAL cc_start: 0.7841 (t) cc_final: 0.7602 (m) REVERT: q 17 GLU cc_start: 0.7057 (mt-10) cc_final: 0.6428 (mm-30) REVERT: q 43 LEU cc_start: 0.7033 (mp) cc_final: 0.6709 (mp) REVERT: q 71 SER cc_start: 0.8708 (m) cc_final: 0.8410 (t) REVERT: r 31 TYR cc_start: 0.8237 (m-80) cc_final: 0.7978 (m-80) REVERT: r 34 GLU cc_start: 0.6622 (tm-30) cc_final: 0.6280 (tm-30) REVERT: s 40 PHE cc_start: 0.6986 (m-10) cc_final: 0.6477 (m-10) REVERT: t 23 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7046 (mmm160) REVERT: t 66 ILE cc_start: 0.6930 (mm) cc_final: 0.6637 (tt) REVERT: t 84 LYS cc_start: 0.6772 (ttpt) cc_final: 0.6340 (mmtm) REVERT: u 44 ARG cc_start: 0.7343 (mpt180) cc_final: 0.7079 (mmt180) REVERT: z 37 LYS cc_start: 0.6917 (tttt) cc_final: 0.6519 (mmmt) REVERT: z 121 LEU cc_start: 0.6611 (mt) cc_final: 0.6381 (mt) REVERT: z 128 PRO cc_start: 0.6039 (Cg_exo) cc_final: 0.5811 (Cg_endo) REVERT: z 151 MET cc_start: 0.6331 (tmm) cc_final: 0.5803 (mpp) REVERT: z 152 GLU cc_start: 0.5801 (tt0) cc_final: 0.5144 (tp30) REVERT: z 171 ARG cc_start: 0.5355 (ptp-110) cc_final: 0.4862 (mtm180) REVERT: z 235 ILE cc_start: 0.5141 (OUTLIER) cc_final: 0.4748 (tt) REVERT: z 249 GLU cc_start: 0.4091 (OUTLIER) cc_final: 0.3559 (tm-30) REVERT: z 285 GLU cc_start: 0.6054 (mt-10) cc_final: 0.5469 (mt-10) REVERT: z 309 TYR cc_start: 0.3335 (t80) cc_final: 0.2945 (p90) REVERT: z 354 ASP cc_start: 0.6194 (m-30) cc_final: 0.5241 (p0) REVERT: z 357 LYS cc_start: 0.5700 (ptmt) cc_final: 0.5496 (tttm) REVERT: z 373 ARG cc_start: 0.6502 (ptt180) cc_final: 0.6280 (ttp80) REVERT: z 382 THR cc_start: 0.7345 (p) cc_final: 0.6924 (t) REVERT: z 390 LYS cc_start: 0.6022 (tttt) cc_final: 0.5783 (tmmt) outliers start: 347 outliers final: 274 residues processed: 1504 average time/residue: 1.4668 time to fit residues: 3840.1438 Evaluate side-chains 1602 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 1284 time to evaluate : 6.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 238 ASN Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 43 ASP Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 92 VAL Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 7 ASP Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 40 ARG Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 69 ARG Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 173 ASP Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain H residue 137 GLU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 54 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 111 LYS Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 76 GLU Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 6 SER Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 24 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 47 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 57 ASN Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 73 ARG Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 26 ARG Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 67 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 32 THR Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 1 MET Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 4 ASN Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 57 VAL Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain b residue 207 ARG Chi-restraints excluded: chain b residue 213 LEU Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 53 GLN Chi-restraints excluded: chain d residue 67 LEU Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 131 ILE Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 111 ARG Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 9 MET Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 32 ASP Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 106 SER Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 103 VAL Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 90 LEU Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 31 VAL Chi-restraints excluded: chain k residue 32 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 126 ARG Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 35 SER Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 47 THR Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 65 MET Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 76 THR Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain z residue 6 GLU Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 54 GLU Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 249 GLU Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 297 THR Chi-restraints excluded: chain z residue 337 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 952 optimal weight: 2.9990 chunk 1002 optimal weight: 3.9990 chunk 914 optimal weight: 9.9990 chunk 975 optimal weight: 0.5980 chunk 587 optimal weight: 0.0370 chunk 424 optimal weight: 0.6980 chunk 765 optimal weight: 10.0000 chunk 299 optimal weight: 10.0000 chunk 881 optimal weight: 7.9990 chunk 922 optimal weight: 3.9990 chunk 972 optimal weight: 3.9990 overall best weight: 1.6662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 165 HIS H 11 ASN H 18 GLN P 11 GLN S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN W 72 ASN Y 27 ASN 4 37 GLN d 53 GLN e 72 ASN i 109 GLN m 11 HIS o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7792 moved from start: 0.4956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.072 165441 Z= 0.150 Angle : 0.643 14.694 247157 Z= 0.350 Chirality : 0.033 0.295 31413 Planarity : 0.006 0.123 13500 Dihedral : 23.728 179.911 81836 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.53 % Allowed : 7.75 % Favored : 91.71 % Rotamer: Outliers : 4.59 % Allowed : 24.44 % Favored : 70.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.10), residues: 6217 helix: 0.36 (0.12), residues: 1904 sheet: -1.32 (0.15), residues: 1119 loop : -2.00 (0.10), residues: 3194 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP c 200 HIS 0.010 0.001 HIS b 167 PHE 0.024 0.001 PHE z 210 TYR 0.023 0.001 TYR E 101 ARG 0.015 0.000 ARG f 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1578 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 1341 time to evaluate : 6.528 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: C 12 ARG cc_start: 0.7984 (tpt170) cc_final: 0.7421 (tpt-90) REVERT: C 20 ASN cc_start: 0.8447 (t0) cc_final: 0.7809 (t0) REVERT: C 47 ARG cc_start: 0.8237 (mtt180) cc_final: 0.7913 (mtt180) REVERT: C 65 ASP cc_start: 0.7823 (t0) cc_final: 0.7469 (t70) REVERT: C 96 LYS cc_start: 0.8143 (tptt) cc_final: 0.7721 (tppt) REVERT: C 110 LYS cc_start: 0.7324 (mtmm) cc_final: 0.6768 (ptpt) REVERT: C 124 LYS cc_start: 0.7435 (pttt) cc_final: 0.6783 (ptpp) REVERT: C 131 MET cc_start: 0.7740 (mtm) cc_final: 0.7479 (mpp) REVERT: C 142 ASN cc_start: 0.8617 (t0) cc_final: 0.8288 (t0) REVERT: C 153 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8788 (mt) REVERT: C 166 ARG cc_start: 0.8877 (mtp85) cc_final: 0.8385 (mtp85) REVERT: C 180 MET cc_start: 0.8868 (mtm) cc_final: 0.8545 (mtm) REVERT: C 238 ASN cc_start: 0.8547 (OUTLIER) cc_final: 0.8333 (m-40) REVERT: C 252 LYS cc_start: 0.8922 (OUTLIER) cc_final: 0.8706 (mmtt) REVERT: D 13 ARG cc_start: 0.8276 (OUTLIER) cc_final: 0.7759 (ptt180) REVERT: D 137 SER cc_start: 0.9430 (m) cc_final: 0.9086 (p) REVERT: D 168 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8111 (mt-10) REVERT: E 84 THR cc_start: 0.8631 (OUTLIER) cc_final: 0.8342 (p) REVERT: E 88 ARG cc_start: 0.8112 (tpp-160) cc_final: 0.7872 (mmt-90) REVERT: E 124 PHE cc_start: 0.6914 (t80) cc_final: 0.6270 (t80) REVERT: E 141 MET cc_start: 0.6214 (OUTLIER) cc_final: 0.5777 (tpt) REVERT: E 152 GLU cc_start: 0.6593 (mm-30) cc_final: 0.5872 (mp0) REVERT: E 154 ASP cc_start: 0.7129 (t0) cc_final: 0.6481 (t0) REVERT: E 197 GLU cc_start: 0.6857 (tm-30) cc_final: 0.6196 (tm-30) REVERT: E 198 GLU cc_start: 0.8096 (tt0) cc_final: 0.7783 (mm-30) REVERT: F 10 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.7011 (mm-30) REVERT: F 14 LYS cc_start: 0.7655 (tptp) cc_final: 0.7151 (mtpp) REVERT: F 55 ASP cc_start: 0.7796 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: F 79 ARG cc_start: 0.6315 (ptt180) cc_final: 0.5465 (mtp-110) REVERT: F 111 ARG cc_start: 0.6925 (ttp80) cc_final: 0.5918 (ttm110) REVERT: F 134 GLN cc_start: 0.5900 (mp10) cc_final: 0.5297 (mp10) REVERT: G 61 TRP cc_start: 0.7692 (m100) cc_final: 0.7452 (m100) REVERT: G 80 GLU cc_start: 0.6541 (mp0) cc_final: 0.6330 (mp0) REVERT: G 112 VAL cc_start: 0.6040 (OUTLIER) cc_final: 0.5612 (p) REVERT: G 129 GLU cc_start: 0.6858 (tt0) cc_final: 0.6008 (tm-30) REVERT: G 151 ARG cc_start: 0.7606 (ttm-80) cc_final: 0.7095 (ttm110) REVERT: H 28 ASN cc_start: 0.8239 (t0) cc_final: 0.7790 (t0) REVERT: H 48 GLU cc_start: 0.6161 (tt0) cc_final: 0.5669 (mm-30) REVERT: H 58 LEU cc_start: 0.3825 (tt) cc_final: 0.3428 (mt) REVERT: I 124 MET cc_start: 0.0510 (ptp) cc_final: 0.0046 (ptp) REVERT: J 3 THR cc_start: 0.7789 (OUTLIER) cc_final: 0.7434 (p) REVERT: J 80 HIS cc_start: 0.8107 (OUTLIER) cc_final: 0.7626 (m-70) REVERT: J 92 MET cc_start: 0.7770 (mmm) cc_final: 0.7485 (mmp) REVERT: J 96 ARG cc_start: 0.7355 (mmm160) cc_final: 0.6703 (mmp-170) REVERT: J 99 ARG cc_start: 0.7799 (mmm160) cc_final: 0.7268 (mmm160) REVERT: K 37 ASP cc_start: 0.7430 (m-30) cc_final: 0.6915 (m-30) REVERT: L 86 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6564 (mm-30) REVERT: L 129 LYS cc_start: 0.7742 (mttt) cc_final: 0.7334 (mmmt) REVERT: M 13 HIS cc_start: 0.8573 (OUTLIER) cc_final: 0.8200 (m-70) REVERT: M 30 SER cc_start: 0.7946 (m) cc_final: 0.7176 (t) REVERT: M 36 VAL cc_start: 0.8518 (t) cc_final: 0.8113 (m) REVERT: M 62 LYS cc_start: 0.7595 (tttp) cc_final: 0.7350 (tptp) REVERT: M 76 LYS cc_start: 0.7828 (OUTLIER) cc_final: 0.6498 (mptt) REVERT: M 81 ARG cc_start: 0.8730 (mtt-85) cc_final: 0.8391 (mmm-85) REVERT: M 105 MET cc_start: 0.8171 (ttt) cc_final: 0.7940 (ttm) REVERT: M 127 LYS cc_start: 0.8072 (ttmm) cc_final: 0.7309 (tmtt) REVERT: N 11 ASN cc_start: 0.8684 (m-40) cc_final: 0.8125 (m-40) REVERT: N 18 GLN cc_start: 0.7641 (tt0) cc_final: 0.6927 (tt0) REVERT: N 60 VAL cc_start: 0.8050 (t) cc_final: 0.7781 (p) REVERT: N 107 ASN cc_start: 0.8475 (t0) cc_final: 0.8168 (t0) REVERT: N 114 GLU cc_start: 0.8192 (pm20) cc_final: 0.7749 (pm20) REVERT: N 118 ARG cc_start: 0.7039 (mtp180) cc_final: 0.6144 (mmp-170) REVERT: O 76 LYS cc_start: 0.6026 (tppt) cc_final: 0.5770 (mptt) REVERT: O 98 GLN cc_start: 0.8089 (mt0) cc_final: 0.7703 (mm-40) REVERT: P 6 GLN cc_start: 0.8137 (tt0) cc_final: 0.7765 (tp-100) REVERT: P 9 GLN cc_start: 0.6706 (tt0) cc_final: 0.6171 (mt0) REVERT: P 26 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7595 (tp30) REVERT: P 28 LYS cc_start: 0.7086 (mttt) cc_final: 0.6404 (mppt) REVERT: P 62 LYS cc_start: 0.8197 (ttpp) cc_final: 0.7939 (ttpt) REVERT: P 109 ILE cc_start: 0.8076 (OUTLIER) cc_final: 0.7794 (mt) REVERT: P 111 GLU cc_start: 0.8286 (tt0) cc_final: 0.7521 (tm-30) REVERT: Q 12 ARG cc_start: 0.7729 (ptm-80) cc_final: 0.7386 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8235 (tm-30) cc_final: 0.7860 (tm-30) REVERT: Q 88 GLU cc_start: 0.6424 (OUTLIER) cc_final: 0.5224 (tp30) REVERT: R 10 LYS cc_start: 0.8284 (pttm) cc_final: 0.8070 (pttm) REVERT: R 87 GLN cc_start: 0.8145 (tt0) cc_final: 0.7861 (mt0) REVERT: S 6 LYS cc_start: 0.7975 (ptpt) cc_final: 0.7633 (ptmt) REVERT: S 11 ARG cc_start: 0.7376 (tpt170) cc_final: 0.7026 (tpp-160) REVERT: S 78 GLU cc_start: 0.8652 (pt0) cc_final: 0.8377 (pt0) REVERT: S 92 ARG cc_start: 0.7414 (ptp90) cc_final: 0.6942 (ptm-80) REVERT: S 95 ARG cc_start: 0.8617 (mmm-85) cc_final: 0.7973 (ttm110) REVERT: T 6 ARG cc_start: 0.7255 (tpt90) cc_final: 0.6950 (tpt90) REVERT: T 26 LYS cc_start: 0.7858 (mtmm) cc_final: 0.7485 (mptt) REVERT: T 33 LYS cc_start: 0.7666 (mtpp) cc_final: 0.6862 (mtmt) REVERT: T 69 ARG cc_start: 0.8106 (ttp-110) cc_final: 0.7168 (ttt180) REVERT: T 73 ARG cc_start: 0.7142 (mtt180) cc_final: 0.6936 (mtm180) REVERT: T 78 SER cc_start: 0.8357 (m) cc_final: 0.7461 (t) REVERT: U 20 LYS cc_start: 0.7769 (mttt) cc_final: 0.7235 (mmmt) REVERT: U 32 LYS cc_start: 0.8240 (mttt) cc_final: 0.7896 (mtmt) REVERT: U 45 GLN cc_start: 0.7427 (OUTLIER) cc_final: 0.7183 (tp40) REVERT: U 57 ILE cc_start: 0.6069 (pt) cc_final: 0.5712 (mt) REVERT: U 73 ASN cc_start: 0.8682 (OUTLIER) cc_final: 0.8399 (t0) REVERT: V 12 GLN cc_start: 0.7701 (pt0) cc_final: 0.7321 (pt0) REVERT: V 17 SER cc_start: 0.8657 (t) cc_final: 0.8422 (t) REVERT: V 43 ASP cc_start: 0.8140 (t70) cc_final: 0.7603 (t70) REVERT: V 45 ASP cc_start: 0.7914 (m-30) cc_final: 0.7455 (m-30) REVERT: V 48 MET cc_start: 0.8519 (tpt) cc_final: 0.7965 (tpt) REVERT: W 71 LYS cc_start: 0.8515 (mttt) cc_final: 0.8032 (mtmt) REVERT: W 72 ASN cc_start: 0.7432 (OUTLIER) cc_final: 0.6919 (m-40) REVERT: X 45 PHE cc_start: 0.8340 (m-80) cc_final: 0.8073 (m-80) REVERT: X 55 MET cc_start: 0.8045 (mtp) cc_final: 0.7440 (mtp) REVERT: X 71 ARG cc_start: 0.7493 (ttm110) cc_final: 0.6682 (ttp-110) REVERT: Y 5 GLU cc_start: 0.6392 (mp0) cc_final: 0.6125 (mp0) REVERT: Y 13 GLU cc_start: 0.8124 (tt0) cc_final: 0.7676 (mt-10) REVERT: Y 17 GLU cc_start: 0.7868 (tp30) cc_final: 0.7549 (tp30) REVERT: Y 18 LEU cc_start: 0.6496 (OUTLIER) cc_final: 0.6087 (mm) REVERT: Y 45 GLN cc_start: 0.8318 (pt0) cc_final: 0.7903 (pp30) REVERT: Z 55 LYS cc_start: 0.8226 (mttt) cc_final: 0.7956 (mtpp) REVERT: 0 11 LYS cc_start: 0.8284 (ttmt) cc_final: 0.7709 (tptt) REVERT: 0 36 LYS cc_start: 0.8277 (mttt) cc_final: 0.7455 (mmtm) REVERT: 1 22 THR cc_start: 0.8373 (p) cc_final: 0.8097 (t) REVERT: 1 52 LYS cc_start: 0.7884 (mttt) cc_final: 0.7564 (tptm) REVERT: 4 8 LYS cc_start: 0.8248 (pttt) cc_final: 0.7913 (ptpt) REVERT: 4 18 LYS cc_start: 0.8404 (tttt) cc_final: 0.7699 (ttpt) REVERT: 4 24 ARG cc_start: 0.7200 (mtt90) cc_final: 0.6987 (mtt90) REVERT: 4 36 ARG cc_start: 0.8397 (ttt90) cc_final: 0.7992 (tmm-80) REVERT: 5 1 MET cc_start: 0.3411 (tpt) cc_final: 0.1622 (ttp) REVERT: 6 12 ILE cc_start: 0.6489 (OUTLIER) cc_final: 0.6250 (tt) REVERT: 6 39 LYS cc_start: 0.6789 (mtmt) cc_final: 0.6511 (tmtt) REVERT: b 14 HIS cc_start: 0.1917 (OUTLIER) cc_final: 0.0807 (p-80) REVERT: b 21 TYR cc_start: 0.7916 (OUTLIER) cc_final: 0.6164 (p90) REVERT: b 25 LYS cc_start: 0.8534 (mmtt) cc_final: 0.8030 (mtpt) REVERT: b 109 SER cc_start: 0.8116 (t) cc_final: 0.7849 (p) REVERT: b 151 LYS cc_start: 0.7295 (OUTLIER) cc_final: 0.6957 (ptpp) REVERT: b 168 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7402 (mm-30) REVERT: b 173 LYS cc_start: 0.7319 (tttt) cc_final: 0.6957 (ttmm) REVERT: b 176 ASN cc_start: 0.7444 (t0) cc_final: 0.7181 (m-40) REVERT: b 193 ASP cc_start: 0.7035 (p0) cc_final: 0.6628 (p0) REVERT: b 196 ASP cc_start: 0.6670 (m-30) cc_final: 0.6378 (p0) REVERT: b 206 ILE cc_start: 0.7866 (pt) cc_final: 0.7657 (tp) REVERT: b 221 ARG cc_start: 0.6661 (OUTLIER) cc_final: 0.6159 (mpt180) REVERT: c 35 ASP cc_start: 0.8275 (t70) cc_final: 0.7617 (m-30) REVERT: c 71 ARG cc_start: 0.7340 (mtt180) cc_final: 0.6830 (mmm160) REVERT: c 121 SER cc_start: 0.8362 (t) cc_final: 0.8056 (p) REVERT: c 129 PHE cc_start: 0.8042 (p90) cc_final: 0.7701 (p90) REVERT: c 151 GLU cc_start: 0.7853 (tt0) cc_final: 0.7586 (tt0) REVERT: c 163 ARG cc_start: 0.7430 (OUTLIER) cc_final: 0.6129 (mtm-85) REVERT: c 166 TRP cc_start: 0.8668 (p-90) cc_final: 0.8239 (p-90) REVERT: c 168 ARG cc_start: 0.7730 (ptt-90) cc_final: 0.7022 (ptm-80) REVERT: c 169 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7110 (tt0) REVERT: c 187 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7835 (pt0) REVERT: d 49 ASP cc_start: 0.7340 (m-30) cc_final: 0.7037 (t70) REVERT: d 72 ARG cc_start: 0.7045 (ttp80) cc_final: 0.6674 (ptt180) REVERT: d 127 ARG cc_start: 0.6080 (mtp-110) cc_final: 0.5771 (ptp90) REVERT: e 12 GLU cc_start: 0.8106 (pt0) cc_final: 0.7217 (pm20) REVERT: e 19 ARG cc_start: 0.8112 (ttp-110) cc_final: 0.7788 (ttp-170) REVERT: e 60 GLN cc_start: 0.7544 (mp-120) cc_final: 0.7112 (mp10) REVERT: e 68 ARG cc_start: 0.8206 (mmt90) cc_final: 0.7870 (mtm180) REVERT: e 115 GLU cc_start: 0.7702 (pt0) cc_final: 0.7464 (pt0) REVERT: f 9 MET cc_start: 0.7850 (OUTLIER) cc_final: 0.7492 (mmm) REVERT: f 38 ARG cc_start: 0.5387 (mtp-110) cc_final: 0.5149 (mtp180) REVERT: f 56 LYS cc_start: 0.7760 (mtmm) cc_final: 0.7044 (mttm) REVERT: f 68 GLN cc_start: 0.6817 (mt0) cc_final: 0.6382 (mp10) REVERT: f 81 ASN cc_start: 0.6503 (m-40) cc_final: 0.5961 (m-40) REVERT: g 12 LEU cc_start: 0.7692 (mt) cc_final: 0.7298 (pt) REVERT: g 16 LYS cc_start: 0.7624 (mttt) cc_final: 0.7096 (ttpt) REVERT: g 58 LEU cc_start: 0.6830 (pt) cc_final: 0.6165 (tp) REVERT: g 85 GLN cc_start: 0.6809 (mm-40) cc_final: 0.6499 (mm-40) REVERT: g 142 ARG cc_start: 0.7429 (mmt90) cc_final: 0.7149 (mtm180) REVERT: h 14 ARG cc_start: 0.7312 (ttp-110) cc_final: 0.7051 (ttp-110) REVERT: h 24 VAL cc_start: 0.8065 (t) cc_final: 0.7698 (m) REVERT: h 26 MET cc_start: 0.7331 (ptp) cc_final: 0.6998 (ptp) REVERT: h 106 SER cc_start: 0.8459 (m) cc_final: 0.8155 (t) REVERT: i 30 ASN cc_start: 0.7279 (m110) cc_final: 0.6954 (m110) REVERT: j 15 HIS cc_start: 0.7635 (p-80) cc_final: 0.7412 (p90) REVERT: j 16 ARG cc_start: 0.7238 (OUTLIER) cc_final: 0.6659 (ptp90) REVERT: j 46 LYS cc_start: 0.8472 (mttt) cc_final: 0.8090 (mttp) REVERT: j 47 GLU cc_start: 0.7843 (tt0) cc_final: 0.7004 (pt0) REVERT: j 97 ASP cc_start: 0.7337 (t0) cc_final: 0.6749 (m-30) REVERT: k 39 ASN cc_start: 0.7096 (OUTLIER) cc_final: 0.6743 (m-40) REVERT: k 63 GLN cc_start: 0.7225 (tt0) cc_final: 0.6877 (pt0) REVERT: k 80 ASN cc_start: 0.7465 (p0) cc_final: 0.7132 (p0) REVERT: l 35 ARG cc_start: 0.7319 (ttm170) cc_final: 0.6847 (tpt-90) REVERT: l 55 ARG cc_start: 0.7632 (tpt170) cc_final: 0.7404 (mmm160) REVERT: l 78 VAL cc_start: 0.6846 (m) cc_final: 0.6630 (m) REVERT: l 111 GLN cc_start: 0.7440 (mt0) cc_final: 0.6895 (mm-40) REVERT: m 2 ARG cc_start: 0.7269 (ttm170) cc_final: 0.6726 (tmt170) REVERT: m 12 LYS cc_start: 0.7648 (mtpt) cc_final: 0.7151 (mtmm) REVERT: m 49 GLU cc_start: 0.6949 (tm-30) cc_final: 0.5897 (mm-30) REVERT: m 91 ARG cc_start: 0.7215 (ptt180) cc_final: 0.6735 (ptm160) REVERT: n 15 LEU cc_start: 0.7989 (OUTLIER) cc_final: 0.7786 (tt) REVERT: n 62 ASN cc_start: 0.8333 (t0) cc_final: 0.7908 (t0) REVERT: n 76 LYS cc_start: 0.8389 (tptp) cc_final: 0.8129 (tppt) REVERT: o 2 LEU cc_start: 0.7188 (mt) cc_final: 0.6581 (mm) REVERT: o 25 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: o 34 GLN cc_start: 0.8511 (tp-100) cc_final: 0.7353 (mt0) REVERT: p 61 VAL cc_start: 0.7787 (t) cc_final: 0.7556 (m) REVERT: q 4 ILE cc_start: 0.5811 (pp) cc_final: 0.5234 (mp) REVERT: q 17 GLU cc_start: 0.6891 (mt-10) cc_final: 0.6313 (mm-30) REVERT: q 43 LEU cc_start: 0.6979 (mp) cc_final: 0.6676 (mp) REVERT: q 59 GLU cc_start: 0.7328 (mm-30) cc_final: 0.7106 (mt-10) REVERT: s 40 PHE cc_start: 0.7082 (m-10) cc_final: 0.6789 (m-10) REVERT: s 43 MET cc_start: 0.7782 (ptp) cc_final: 0.7220 (ttt) REVERT: t 23 ARG cc_start: 0.7763 (OUTLIER) cc_final: 0.7228 (mmm160) REVERT: t 53 MET cc_start: 0.7656 (ttt) cc_final: 0.7429 (tmm) REVERT: t 66 ILE cc_start: 0.6850 (mm) cc_final: 0.6604 (tt) REVERT: t 68 LYS cc_start: 0.7407 (OUTLIER) cc_final: 0.7125 (pttp) REVERT: t 84 LYS cc_start: 0.6763 (ttpt) cc_final: 0.6347 (mmtm) REVERT: u 44 ARG cc_start: 0.7434 (mpt180) cc_final: 0.7141 (mmt-90) REVERT: z 5 PHE cc_start: 0.4917 (t80) cc_final: 0.4432 (t80) REVERT: z 37 LYS cc_start: 0.6906 (tttt) cc_final: 0.6526 (tppt) REVERT: z 114 GLN cc_start: 0.5402 (OUTLIER) cc_final: 0.5081 (mt0) REVERT: z 121 LEU cc_start: 0.6492 (mt) cc_final: 0.6264 (mt) REVERT: z 128 PRO cc_start: 0.6049 (Cg_exo) cc_final: 0.5790 (Cg_endo) REVERT: z 151 MET cc_start: 0.6497 (tmm) cc_final: 0.5926 (mpp) REVERT: z 171 ARG cc_start: 0.5393 (ptp-110) cc_final: 0.4937 (ptm160) REVERT: z 235 ILE cc_start: 0.5138 (OUTLIER) cc_final: 0.4733 (tt) REVERT: z 354 ASP cc_start: 0.6018 (m-30) cc_final: 0.5118 (p0) REVERT: z 373 ARG cc_start: 0.6641 (ptt180) cc_final: 0.6394 (ttp80) REVERT: z 382 THR cc_start: 0.7403 (p) cc_final: 0.6997 (t) outliers start: 237 outliers final: 164 residues processed: 1468 average time/residue: 1.3670 time to fit residues: 3461.2087 Evaluate side-chains 1492 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1293 time to evaluate : 6.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 238 ASN Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 92 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain E residue 25 GLU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 45 ASP Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 173 ASP Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 16 MET Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 73 ASN Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 9 MET Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 32 ASP Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 84 ARG Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 45 VAL Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 54 GLU Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 114 GLN Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 337 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 640 optimal weight: 5.9990 chunk 1031 optimal weight: 20.0000 chunk 629 optimal weight: 0.9990 chunk 489 optimal weight: 1.9990 chunk 717 optimal weight: 10.0000 chunk 1081 optimal weight: 0.3980 chunk 995 optimal weight: 8.9990 chunk 861 optimal weight: 6.9990 chunk 89 optimal weight: 20.0000 chunk 665 optimal weight: 20.0000 chunk 528 optimal weight: 3.9990 overall best weight: 2.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 165 HIS P 11 GLN S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN Y 27 ASN 4 37 GLN b 93 HIS ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 68 GLN i 109 GLN m 11 HIS o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7818 moved from start: 0.4990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 165441 Z= 0.200 Angle : 0.657 14.771 247157 Z= 0.355 Chirality : 0.034 0.320 31413 Planarity : 0.007 0.130 13500 Dihedral : 23.683 179.618 81832 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.51 % Allowed : 8.19 % Favored : 91.30 % Rotamer: Outliers : 4.24 % Allowed : 25.10 % Favored : 70.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.64 (0.10), residues: 6217 helix: 0.40 (0.12), residues: 1910 sheet: -1.30 (0.15), residues: 1113 loop : -1.98 (0.10), residues: 3194 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP d 169 HIS 0.010 0.001 HIS b 167 PHE 0.025 0.002 PHE z 332 TYR 0.029 0.002 TYR E 101 ARG 0.014 0.000 ARG f 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12434 Ramachandran restraints generated. 6217 Oldfield, 0 Emsley, 6217 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1522 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1303 time to evaluate : 6.105 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: C 12 ARG cc_start: 0.8113 (tpt170) cc_final: 0.7523 (tpt-90) REVERT: C 20 ASN cc_start: 0.8458 (t0) cc_final: 0.7828 (t0) REVERT: C 47 ARG cc_start: 0.8253 (mtt180) cc_final: 0.7930 (mtt180) REVERT: C 65 ASP cc_start: 0.7881 (t0) cc_final: 0.7558 (t0) REVERT: C 96 LYS cc_start: 0.8218 (tptt) cc_final: 0.7809 (tppt) REVERT: C 99 GLU cc_start: 0.6480 (OUTLIER) cc_final: 0.5668 (mt-10) REVERT: C 110 LYS cc_start: 0.7355 (mtmm) cc_final: 0.6819 (ptpt) REVERT: C 124 LYS cc_start: 0.7543 (pttt) cc_final: 0.6967 (ptpp) REVERT: C 131 MET cc_start: 0.7925 (mtm) cc_final: 0.7251 (mpp) REVERT: C 142 ASN cc_start: 0.8649 (t0) cc_final: 0.8302 (t0) REVERT: C 153 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8824 (mt) REVERT: C 166 ARG cc_start: 0.8870 (mtp85) cc_final: 0.8398 (mtp85) REVERT: C 180 MET cc_start: 0.8901 (mtm) cc_final: 0.8568 (mtm) REVERT: C 252 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8731 (mmtt) REVERT: D 13 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7669 (ptt180) REVERT: D 137 SER cc_start: 0.9438 (m) cc_final: 0.9183 (p) REVERT: D 168 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8116 (mt-10) REVERT: E 84 THR cc_start: 0.8649 (OUTLIER) cc_final: 0.8331 (p) REVERT: E 88 ARG cc_start: 0.8097 (tpp-160) cc_final: 0.7857 (mmt-90) REVERT: E 124 PHE cc_start: 0.6907 (t80) cc_final: 0.6290 (t80) REVERT: E 141 MET cc_start: 0.6174 (OUTLIER) cc_final: 0.5769 (tpt) REVERT: E 152 GLU cc_start: 0.6427 (mm-30) cc_final: 0.5785 (mp0) REVERT: E 154 ASP cc_start: 0.7186 (t0) cc_final: 0.6528 (t0) REVERT: E 197 GLU cc_start: 0.6881 (tm-30) cc_final: 0.6188 (tm-30) REVERT: E 198 GLU cc_start: 0.8085 (tt0) cc_final: 0.7775 (mm-30) REVERT: F 10 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7040 (mm-30) REVERT: F 14 LYS cc_start: 0.7660 (tptp) cc_final: 0.7154 (mtpp) REVERT: F 55 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7366 (m-30) REVERT: F 79 ARG cc_start: 0.6300 (ptt180) cc_final: 0.5469 (mtp-110) REVERT: F 95 MET cc_start: 0.8033 (tpp) cc_final: 0.7499 (tpp) REVERT: F 111 ARG cc_start: 0.6961 (ttp80) cc_final: 0.5975 (ttm110) REVERT: F 134 GLN cc_start: 0.6006 (mp10) cc_final: 0.5598 (mp10) REVERT: G 26 LYS cc_start: 0.6599 (ttpp) cc_final: 0.6238 (mtmm) REVERT: G 61 TRP cc_start: 0.7699 (m100) cc_final: 0.7443 (m100) REVERT: G 80 GLU cc_start: 0.6544 (mp0) cc_final: 0.6330 (mp0) REVERT: G 112 VAL cc_start: 0.6071 (OUTLIER) cc_final: 0.5648 (p) REVERT: G 129 GLU cc_start: 0.6995 (tt0) cc_final: 0.6132 (tm-30) REVERT: H 28 ASN cc_start: 0.8301 (t0) cc_final: 0.7785 (t0) REVERT: H 48 GLU cc_start: 0.6167 (tt0) cc_final: 0.5668 (mm-30) REVERT: H 58 LEU cc_start: 0.3828 (tt) cc_final: 0.3432 (mt) REVERT: J 3 THR cc_start: 0.7867 (OUTLIER) cc_final: 0.7611 (p) REVERT: J 80 HIS cc_start: 0.8162 (OUTLIER) cc_final: 0.7703 (m-70) REVERT: J 92 MET cc_start: 0.7773 (mmm) cc_final: 0.7489 (mmp) REVERT: J 96 ARG cc_start: 0.7346 (mmm160) cc_final: 0.6687 (mmp-170) REVERT: J 99 ARG cc_start: 0.7858 (mmm160) cc_final: 0.7291 (mmm160) REVERT: K 37 ASP cc_start: 0.7455 (m-30) cc_final: 0.6934 (m-30) REVERT: K 92 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7171 (mm-30) REVERT: L 86 GLU cc_start: 0.6775 (mm-30) cc_final: 0.6478 (mm-30) REVERT: L 129 LYS cc_start: 0.7791 (mttt) cc_final: 0.7375 (mmmt) REVERT: M 13 HIS cc_start: 0.8592 (OUTLIER) cc_final: 0.8227 (m-70) REVERT: M 30 SER cc_start: 0.7863 (m) cc_final: 0.7083 (t) REVERT: M 36 VAL cc_start: 0.8151 (OUTLIER) cc_final: 0.7696 (m) REVERT: M 62 LYS cc_start: 0.7663 (tttp) cc_final: 0.7206 (tptp) REVERT: M 76 LYS cc_start: 0.7854 (OUTLIER) cc_final: 0.6498 (mptt) REVERT: M 127 LYS cc_start: 0.8276 (ttmm) cc_final: 0.7417 (tmtt) REVERT: N 11 ASN cc_start: 0.8692 (m-40) cc_final: 0.8138 (m-40) REVERT: N 18 GLN cc_start: 0.7842 (tt0) cc_final: 0.7169 (tt0) REVERT: N 60 VAL cc_start: 0.8131 (t) cc_final: 0.7851 (p) REVERT: N 107 ASN cc_start: 0.8504 (t0) cc_final: 0.8207 (t0) REVERT: N 114 GLU cc_start: 0.8206 (pm20) cc_final: 0.7748 (pm20) REVERT: N 118 ARG cc_start: 0.7076 (mtp180) cc_final: 0.6017 (mmp-170) REVERT: O 98 GLN cc_start: 0.8082 (mt0) cc_final: 0.7662 (mm-40) REVERT: P 6 GLN cc_start: 0.8153 (tt0) cc_final: 0.7766 (tp-100) REVERT: P 9 GLN cc_start: 0.6711 (tt0) cc_final: 0.6180 (mt0) REVERT: P 28 LYS cc_start: 0.7042 (mttt) cc_final: 0.6368 (mppt) REVERT: P 62 LYS cc_start: 0.8165 (ttpp) cc_final: 0.7894 (ttpt) REVERT: P 109 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.7809 (mt) REVERT: P 111 GLU cc_start: 0.8304 (tt0) cc_final: 0.7535 (tm-30) REVERT: Q 12 ARG cc_start: 0.7773 (ptm-80) cc_final: 0.7431 (ptm-80) REVERT: Q 70 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7855 (tm-30) REVERT: Q 88 GLU cc_start: 0.6448 (OUTLIER) cc_final: 0.5226 (tp30) REVERT: R 10 LYS cc_start: 0.8307 (pttm) cc_final: 0.8087 (pttm) REVERT: R 48 LYS cc_start: 0.8455 (ttmm) cc_final: 0.8231 (ttmm) REVERT: R 53 PHE cc_start: 0.6863 (m-80) cc_final: 0.6489 (m-80) REVERT: R 73 LYS cc_start: 0.8133 (OUTLIER) cc_final: 0.7819 (mmmt) REVERT: R 87 GLN cc_start: 0.8119 (tt0) cc_final: 0.7800 (mt0) REVERT: S 6 LYS cc_start: 0.7995 (ptpt) cc_final: 0.7660 (ptmt) REVERT: S 11 ARG cc_start: 0.7370 (tpt170) cc_final: 0.7023 (tpp-160) REVERT: S 78 GLU cc_start: 0.8655 (pt0) cc_final: 0.8357 (pt0) REVERT: S 82 MET cc_start: 0.7838 (ptp) cc_final: 0.7528 (ptp) REVERT: S 92 ARG cc_start: 0.7363 (ptp90) cc_final: 0.6890 (ptm-80) REVERT: T 26 LYS cc_start: 0.7907 (mtmm) cc_final: 0.7546 (mptt) REVERT: T 33 LYS cc_start: 0.7696 (mtpp) cc_final: 0.6868 (mtmt) REVERT: T 69 ARG cc_start: 0.8023 (ttp-110) cc_final: 0.7017 (ttt-90) REVERT: T 78 SER cc_start: 0.8416 (m) cc_final: 0.7530 (t) REVERT: T 84 TYR cc_start: 0.8118 (m-80) cc_final: 0.7842 (m-80) REVERT: U 20 LYS cc_start: 0.7691 (mttt) cc_final: 0.7232 (mmmt) REVERT: U 32 LYS cc_start: 0.8213 (mttt) cc_final: 0.7863 (mtmt) REVERT: U 45 GLN cc_start: 0.7427 (OUTLIER) cc_final: 0.7155 (tp40) REVERT: U 57 ILE cc_start: 0.6491 (pt) cc_final: 0.6279 (mt) REVERT: U 100 GLU cc_start: 0.5751 (mp0) cc_final: 0.5525 (mp0) REVERT: V 12 GLN cc_start: 0.7711 (pt0) cc_final: 0.7343 (pt0) REVERT: V 17 SER cc_start: 0.8743 (t) cc_final: 0.8517 (t) REVERT: V 43 ASP cc_start: 0.8152 (t70) cc_final: 0.7622 (t70) REVERT: V 45 ASP cc_start: 0.7863 (m-30) cc_final: 0.7424 (m-30) REVERT: W 71 LYS cc_start: 0.8400 (mttt) cc_final: 0.7944 (mtmt) REVERT: X 55 MET cc_start: 0.8141 (mtp) cc_final: 0.7543 (mtp) REVERT: X 71 ARG cc_start: 0.7534 (ttm110) cc_final: 0.6696 (ttp-110) REVERT: Y 8 GLU cc_start: 0.5240 (mt-10) cc_final: 0.4845 (mt-10) REVERT: Y 13 GLU cc_start: 0.8119 (tt0) cc_final: 0.7709 (mt-10) REVERT: Y 17 GLU cc_start: 0.7864 (tp30) cc_final: 0.7538 (tp30) REVERT: Y 18 LEU cc_start: 0.6577 (OUTLIER) cc_final: 0.6147 (mm) REVERT: Y 45 GLN cc_start: 0.8353 (pt0) cc_final: 0.7927 (pp30) REVERT: Z 55 LYS cc_start: 0.8206 (mttt) cc_final: 0.7973 (mtpp) REVERT: 0 11 LYS cc_start: 0.8306 (ttmt) cc_final: 0.7766 (tptt) REVERT: 0 36 LYS cc_start: 0.8288 (mttt) cc_final: 0.7462 (mmtm) REVERT: 1 22 THR cc_start: 0.8356 (p) cc_final: 0.8093 (t) REVERT: 1 49 LYS cc_start: 0.6727 (mtmt) cc_final: 0.6379 (mttt) REVERT: 1 52 LYS cc_start: 0.7878 (mttt) cc_final: 0.7570 (tptm) REVERT: 2 1 MET cc_start: 0.7542 (OUTLIER) cc_final: 0.6832 (ppp) REVERT: 4 2 LYS cc_start: 0.8315 (mttt) cc_final: 0.7941 (mttp) REVERT: 4 8 LYS cc_start: 0.8274 (pttt) cc_final: 0.7822 (ptpt) REVERT: 4 18 LYS cc_start: 0.8407 (tttt) cc_final: 0.7708 (ttpt) REVERT: 4 24 ARG cc_start: 0.7276 (mtt90) cc_final: 0.7047 (mtt90) REVERT: 4 36 ARG cc_start: 0.8413 (ttt90) cc_final: 0.8037 (tmm-80) REVERT: 5 1 MET cc_start: 0.3438 (tpt) cc_final: 0.1692 (ttp) REVERT: 6 12 ILE cc_start: 0.6432 (OUTLIER) cc_final: 0.6216 (tt) REVERT: 6 39 LYS cc_start: 0.6764 (mtmt) cc_final: 0.6484 (tmtt) REVERT: b 14 HIS cc_start: 0.1956 (OUTLIER) cc_final: 0.0939 (p-80) REVERT: b 21 TYR cc_start: 0.7920 (OUTLIER) cc_final: 0.6165 (p90) REVERT: b 25 LYS cc_start: 0.8531 (mmtt) cc_final: 0.8029 (mtpt) REVERT: b 109 SER cc_start: 0.8123 (t) cc_final: 0.7864 (p) REVERT: b 173 LYS cc_start: 0.7367 (tttt) cc_final: 0.6978 (ttmm) REVERT: b 176 ASN cc_start: 0.7458 (t0) cc_final: 0.7186 (m-40) REVERT: b 193 ASP cc_start: 0.7048 (p0) cc_final: 0.6654 (p0) REVERT: b 196 ASP cc_start: 0.6824 (m-30) cc_final: 0.6496 (p0) REVERT: b 221 ARG cc_start: 0.6666 (OUTLIER) cc_final: 0.6324 (mpt90) REVERT: c 35 ASP cc_start: 0.8354 (t70) cc_final: 0.7722 (m-30) REVERT: c 71 ARG cc_start: 0.7340 (mtt180) cc_final: 0.6865 (mmm160) REVERT: c 121 SER cc_start: 0.8363 (t) cc_final: 0.8065 (p) REVERT: c 129 PHE cc_start: 0.8017 (p90) cc_final: 0.7662 (p90) REVERT: c 151 GLU cc_start: 0.7810 (tt0) cc_final: 0.7543 (tt0) REVERT: c 163 ARG cc_start: 0.7430 (OUTLIER) cc_final: 0.6133 (mtm-85) REVERT: c 166 TRP cc_start: 0.8678 (p-90) cc_final: 0.8267 (p-90) REVERT: c 168 ARG cc_start: 0.7749 (ptt-90) cc_final: 0.7046 (ptm-80) REVERT: c 169 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7077 (tt0) REVERT: c 180 ASP cc_start: 0.7788 (t0) cc_final: 0.7571 (t0) REVERT: c 187 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7831 (pt0) REVERT: d 49 ASP cc_start: 0.7224 (m-30) cc_final: 0.6871 (t70) REVERT: d 72 ARG cc_start: 0.7049 (ttp80) cc_final: 0.6674 (ptt180) REVERT: d 127 ARG cc_start: 0.6134 (mtp-110) cc_final: 0.5871 (ptp90) REVERT: e 19 ARG cc_start: 0.8186 (ttp-110) cc_final: 0.7853 (ttp-170) REVERT: e 60 GLN cc_start: 0.7534 (mp-120) cc_final: 0.7110 (mp10) REVERT: e 68 ARG cc_start: 0.8196 (mmt90) cc_final: 0.7855 (mtm110) REVERT: e 115 GLU cc_start: 0.7708 (pt0) cc_final: 0.7471 (pt0) REVERT: f 9 MET cc_start: 0.7895 (OUTLIER) cc_final: 0.7525 (mmm) REVERT: f 38 ARG cc_start: 0.5392 (mtp-110) cc_final: 0.4325 (ttt180) REVERT: f 56 LYS cc_start: 0.7731 (mtmm) cc_final: 0.7018 (mttm) REVERT: f 68 GLN cc_start: 0.6462 (OUTLIER) cc_final: 0.5803 (mp10) REVERT: f 81 ASN cc_start: 0.6531 (m-40) cc_final: 0.5966 (m-40) REVERT: g 12 LEU cc_start: 0.7695 (mt) cc_final: 0.7204 (pt) REVERT: g 16 LYS cc_start: 0.7682 (mttt) cc_final: 0.7225 (tttm) REVERT: g 58 LEU cc_start: 0.7023 (pt) cc_final: 0.6161 (tp) REVERT: g 85 GLN cc_start: 0.6825 (mm-40) cc_final: 0.6507 (mm-40) REVERT: g 142 ARG cc_start: 0.7396 (mmt90) cc_final: 0.7113 (mtm-85) REVERT: h 24 VAL cc_start: 0.8095 (t) cc_final: 0.7708 (m) REVERT: h 26 MET cc_start: 0.7336 (ptp) cc_final: 0.6989 (ptp) REVERT: h 106 SER cc_start: 0.8448 (m) cc_final: 0.8160 (t) REVERT: i 30 ASN cc_start: 0.7275 (m110) cc_final: 0.6923 (m110) REVERT: j 15 HIS cc_start: 0.7628 (p-80) cc_final: 0.7376 (p90) REVERT: j 16 ARG cc_start: 0.7239 (OUTLIER) cc_final: 0.6454 (ptp90) REVERT: j 46 LYS cc_start: 0.8441 (mttt) cc_final: 0.8061 (mttp) REVERT: j 47 GLU cc_start: 0.7844 (tt0) cc_final: 0.7008 (pt0) REVERT: j 97 ASP cc_start: 0.7445 (t0) cc_final: 0.6949 (m-30) REVERT: k 39 ASN cc_start: 0.7156 (OUTLIER) cc_final: 0.6785 (m-40) REVERT: k 63 GLN cc_start: 0.7180 (tt0) cc_final: 0.6835 (pt0) REVERT: k 80 ASN cc_start: 0.7388 (p0) cc_final: 0.7113 (p0) REVERT: l 35 ARG cc_start: 0.7376 (ttm170) cc_final: 0.6930 (tpt-90) REVERT: l 55 ARG cc_start: 0.7631 (tpt170) cc_final: 0.7034 (ttp-110) REVERT: l 78 VAL cc_start: 0.6820 (m) cc_final: 0.6599 (m) REVERT: l 111 GLN cc_start: 0.7562 (mt0) cc_final: 0.7240 (mm-40) REVERT: m 2 ARG cc_start: 0.7285 (ttm170) cc_final: 0.6732 (tmt170) REVERT: m 12 LYS cc_start: 0.7648 (mtpt) cc_final: 0.7145 (mtmm) REVERT: m 49 GLU cc_start: 0.6968 (tm-30) cc_final: 0.5893 (mm-30) REVERT: m 91 ARG cc_start: 0.7133 (ptt180) cc_final: 0.6660 (ptm160) REVERT: n 15 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7876 (tt) REVERT: n 62 ASN cc_start: 0.8355 (t0) cc_final: 0.7921 (t0) REVERT: n 76 LYS cc_start: 0.8413 (tptp) cc_final: 0.8153 (tppt) REVERT: o 25 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7539 (tt0) REVERT: o 34 GLN cc_start: 0.8449 (tp-100) cc_final: 0.8049 (tp-100) REVERT: p 61 VAL cc_start: 0.7811 (t) cc_final: 0.7576 (m) REVERT: q 4 ILE cc_start: 0.5667 (pp) cc_final: 0.5086 (mp) REVERT: q 17 GLU cc_start: 0.6919 (mt-10) cc_final: 0.6361 (mm-30) REVERT: q 24 ILE cc_start: 0.7191 (mt) cc_final: 0.6971 (mp) REVERT: q 43 LEU cc_start: 0.7014 (mp) cc_final: 0.6586 (mp) REVERT: r 21 ASP cc_start: 0.6709 (t0) cc_final: 0.6480 (m-30) REVERT: s 43 MET cc_start: 0.7677 (ptp) cc_final: 0.7041 (ttt) REVERT: t 23 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.7154 (mmm160) REVERT: t 53 MET cc_start: 0.7652 (ttt) cc_final: 0.7404 (tmm) REVERT: t 84 LYS cc_start: 0.6779 (ttpt) cc_final: 0.6364 (mmtm) REVERT: u 44 ARG cc_start: 0.7427 (mpt180) cc_final: 0.7150 (mmt-90) REVERT: z 37 LYS cc_start: 0.6907 (tttt) cc_final: 0.6529 (tppt) REVERT: z 121 LEU cc_start: 0.6500 (mt) cc_final: 0.6267 (mt) REVERT: z 128 PRO cc_start: 0.6074 (Cg_exo) cc_final: 0.5816 (Cg_endo) REVERT: z 151 MET cc_start: 0.6524 (tmm) cc_final: 0.5945 (mpp) REVERT: z 171 ARG cc_start: 0.5333 (ptp-110) cc_final: 0.4915 (ptm160) REVERT: z 235 ILE cc_start: 0.5143 (OUTLIER) cc_final: 0.4741 (tt) REVERT: z 354 ASP cc_start: 0.5996 (m-30) cc_final: 0.5143 (p0) REVERT: z 373 ARG cc_start: 0.6740 (ptt180) cc_final: 0.6308 (ttp80) REVERT: z 382 THR cc_start: 0.7459 (p) cc_final: 0.7058 (t) outliers start: 219 outliers final: 172 residues processed: 1426 average time/residue: 1.3597 time to fit residues: 3342.3092 Evaluate side-chains 1483 residues out of total 5162 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1278 time to evaluate : 6.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 109 LEU Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 252 LYS Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 92 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 10 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 45 ASP Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 72 SER Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 105 ILE Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 143 ASP Chi-restraints excluded: chain F residue 173 ASP Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain J residue 3 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 65 THR Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain J residue 90 GLU Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 14 LYS Chi-restraints excluded: chain L residue 41 ARG Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 90 VAL Chi-restraints excluded: chain M residue 13 HIS Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 76 LYS Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 6 SER Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 11 LEU Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain U residue 45 GLN Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 42 LEU Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain X residue 32 LEU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 2 residue 1 MET Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 5 residue 26 VAL Chi-restraints excluded: chain 5 residue 64 VAL Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain b residue 14 HIS Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 219 THR Chi-restraints excluded: chain b residue 221 ARG Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 163 ARG Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 9 MET Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 68 GLN Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 32 ASP Chi-restraints excluded: chain g residue 76 SER Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 98 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 124 ILE Chi-restraints excluded: chain i residue 29 ILE Chi-restraints excluded: chain i residue 42 THR Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 22 THR Chi-restraints excluded: chain j residue 28 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 39 ASN Chi-restraints excluded: chain k residue 84 MET Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 48 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 1 SER Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 81 ILE Chi-restraints excluded: chain p residue 2 VAL Chi-restraints excluded: chain p residue 55 ASP Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain t residue 23 ARG Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain z residue 22 HIS Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 54 GLU Chi-restraints excluded: chain z residue 71 THR Chi-restraints excluded: chain z residue 149 VAL Chi-restraints excluded: chain z residue 235 ILE Chi-restraints excluded: chain z residue 254 THR Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 337 VAL Chi-restraints excluded: chain z residue 387 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1086 random chunks: chunk 684 optimal weight: 20.0000 chunk 917 optimal weight: 0.0060 chunk 263 optimal weight: 10.0000 chunk 794 optimal weight: 7.9990 chunk 127 optimal weight: 10.0000 chunk 239 optimal weight: 10.0000 chunk 862 optimal weight: 1.9990 chunk 361 optimal weight: 0.0470 chunk 886 optimal weight: 6.9990 chunk 109 optimal weight: 30.0000 chunk 158 optimal weight: 20.0000 overall best weight: 3.4100 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 165 HIS P 11 GLN S 31 GLN ** T 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 27 ASN 4 37 GLN ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN m 11 HIS o 79 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN ** t 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.142010 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.111763 restraints weight = 261227.842| |-----------------------------------------------------------------------------| r_work (start): 0.3301 rms_B_bonded: 1.09 r_work: 0.3112 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3002 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.3002 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3000 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3000 r_free = 0.3000 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3000 r_free = 0.3000 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3000 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.4995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 165441 Z= 0.225 Angle : 0.676 59.178 247157 Z= 0.369 Chirality : 0.034 0.305 31413 Planarity : 0.007 0.130 13500 Dihedral : 23.683 179.635 81832 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 10.29 Ramachandran Plot: Outliers : 0.53 % Allowed : 8.14 % Favored : 91.33 % Rotamer: Outliers : 4.38 % Allowed : 25.19 % Favored : 70.43 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.65 (0.10), residues: 6217 helix: 0.39 (0.12), residues: 1917 sheet: -1.30 (0.15), residues: 1115 loop : -1.99 (0.10), residues: 3185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP d 169 HIS 0.009 0.001 HIS b 167 PHE 0.024 0.002 PHE V 26 TYR 0.027 0.002 TYR E 101 ARG 0.019 0.000 ARG T 73 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 50041.86 seconds wall clock time: 869 minutes 16.40 seconds (52156.40 seconds total)