Starting phenix.real_space_refine on Fri Mar 1 16:03:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124_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/5lzd_4124/03_2024/5lzd_4124_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzd_4124/03_2024/5lzd_4124_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= 0.016 sd= 0.280 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: 9 Type Number sf(0) Gaussians Se 1 7.20 5 Zn 2 6.06 5 P 4788 5.49 5 Mg 147 5.21 5 S 169 5.16 5 Cl 1 4.86 5 C 77321 2.51 5 N 28469 2.21 5 O 42279 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 224": "NH1" <-> "NH2" Residue "c PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 125": "NH1" <-> "NH2" Residue "c ARG 135": "NH1" <-> "NH2" Residue "d ASP 28": "OD1" <-> "OD2" Residue "e PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 79": "NH1" <-> "NH2" Residue "i PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 123": "NH1" <-> "NH2" Residue "i PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 53": "NH1" <-> "NH2" Residue "l ARG 55": "NH1" <-> "NH2" Residue "m TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 28": "NH1" <-> "NH2" Residue "p PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 80": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 27": "NH1" <-> "NH2" Residue "z TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 51": "NH1" <-> "NH2" Residue "z ARG 181": "NH1" <-> "NH2" Residue "z TYR 352": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 361": "NH1" <-> "NH2" Residue "z ARG 387": "NH1" <-> "NH2" Residue "z ARG 444": "NH1" <-> "NH2" Residue "z ARG 466": "NH1" <-> "NH2" Residue "C ARG 47": "NH1" <-> "NH2" Residue "D ARG 13": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 59": "NH1" <-> "NH2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D ARG 83": "NH1" <-> "NH2" Residue "D PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 169": "NH1" <-> "NH2" Residue "D ARG 184": "NH1" <-> "NH2" Residue "E ARG 21": "NH1" <-> "NH2" Residue "E TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 44": "NH1" <-> "NH2" Residue "E ARG 49": "NH1" <-> "NH2" Residue "E ARG 61": "NH1" <-> "NH2" Residue "E ARG 88": "NH1" <-> "NH2" Residue "E ARG 102": "NH1" <-> "NH2" Residue "E ARG 162": "NH1" <-> "NH2" Residue "E ARG 170": "NH1" <-> "NH2" Residue "F TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 79": "NH1" <-> "NH2" Residue "F ARG 91": "NH1" <-> "NH2" Residue "F ARG 101": "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 PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 46": "OD1" <-> "OD2" Residue "H PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 13": "NH1" <-> "NH2" Residue "J ARG 37": "NH1" <-> "NH2" Residue "J ARG 96": "NH1" <-> "NH2" Residue "J ARG 120": "NH1" <-> "NH2" Residue "J TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 33": "NH1" <-> "NH2" Residue "L ARG 41": "NH1" <-> "NH2" Residue "L ARG 47": "NH1" <-> "NH2" Residue "L ARG 60": "NH1" <-> "NH2" Residue "L ARG 78": "NH1" <-> "NH2" Residue "L 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 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 96": "NH1" <-> "NH2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "O ARG 10": "NH1" <-> "NH2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 25": "NH1" <-> "NH2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 94": "NH1" <-> "NH2" Residue "O ARG 102": "NH1" <-> "NH2" Residue "O ARG 111": "NH1" <-> "NH2" Residue "P ARG 20": "NH1" <-> "NH2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 61": "NH1" <-> "NH2" Residue "P ARG 71": "NH1" <-> "NH2" 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 "Q ARG 69": "NH1" <-> "NH2" 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 "R PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 88": "NH1" <-> "NH2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "S ARG 110": "NH1" <-> "NH2" Residue "T ARG 73": "NH1" <-> "NH2" Residue "T TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 5": "NH1" <-> "NH2" Residue "U ARG 6": "NH1" <-> "NH2" Residue "U ARG 81": "NH1" <-> "NH2" Residue "U ARG 85": "NH1" <-> "NH2" Residue "U ARG 93": "NH1" <-> "NH2" Residue "V PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 29": "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 TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "1 TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 43": "NH1" <-> "NH2" Residue "1 TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 21": "CD1" <-> "CD2" "CE1" <-> "CE2" 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" 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: 153177 Number of models: 1 Model: "" Number of chains: 68 Chain: "a" Number of atoms: 33029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33029 Classifications: {'RNA': 1539} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 119, 'rna2p_pyr': 90, 'rna3p': 10, 'rna3p_pur': 749, 'rna3p_pyr': 570} Link IDs: {'rna2p': 210, 'rna3p': 1328} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 7 Chain: "b" Number of atoms: 1705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1705 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, '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: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "f" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "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: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "l" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "m" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 794 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 95} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 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: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 505 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "s" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 5, 'TRANS': 80} 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: 496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 496 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 4, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "v" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1642 Classifications: {'RNA': 77} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p': 3, 'rna3p_pur': 32, 'rna3p_pyr': 28} Link IDs: {'rna2p': 12, 'rna3p': 64} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 1025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 1025 Classifications: {'RNA': 48} Modifications used: {'p5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 3, 'rna3p_pur': 18, 'rna3p_pyr': 20} Link IDs: {'rna2p': 9, 'rna3p': 38} Chain: "y" Number of atoms: 2031 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 2031 Classifications: {'RNA': 95} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p': 3, 'rna3p_pur': 38, 'rna3p_pyr': 41} Link IDs: {'rna2p': 12, 'rna3p': 82} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "z" Number of atoms: 4853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 614, 4853 Classifications: {'peptide': 614} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 586} Chain: "A" Number of atoms: 62335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62335 Classifications: {'RNA': 2903} Modifications used: {'p5*END': 1, 'rna2p': 7, 'rna2p_pur': 276, 'rna2p_pyr': 151, 'rna3p': 17, 'rna3p_pur': 1390, 'rna3p_pyr': 1062} Link IDs: {'rna2p': 434, 'rna3p': 2468} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 10 Chain: "B" Number of atoms: 2570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2570 Classifications: {'RNA': 120} Modifications used: {'p5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 5, 'rna3p_pur': 56, 'rna3p_pyr': 51} Link IDs: {'rna2p': 13, 'rna3p': 106} Chain: "C" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "D" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "E" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "F" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "G" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "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: "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: "J" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "K" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "L" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "M" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "N" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "T" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "U" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "W" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "X" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "Y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "Z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "0" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "1" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "2" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "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: "6" Number of atoms: 523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 523 Classifications: {'peptide': 66} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "w" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 62 Classifications: {'RNA': 3} Modifications used: {'rna2p_pyr': 1, 'rna3p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna2p': 1, 'rna3p': 1} Chain: "a" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 31 Unusual residues: {' CL': 1, ' MG': 30} Classifications: {'undetermined': 31} Link IDs: {None: 30} Chain: "n" 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: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 11 Unusual residues: {' MG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "y" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 7 Unusual residues: {' MG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'SEC:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "z" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GNP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 111 Unusual residues: {' MG': 111} Classifications: {'undetermined': 111} Link IDs: {None: 110} Chain: "B" 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: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "6" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 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} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM A14A0 SG CYS 4 14 180.399 120.159 131.035 1.00106.40 S ATOM A14IY SG CYS 6 16 120.044 130.067 226.564 1.00202.48 S ATOM A14JA SG CYS 6 18 119.326 126.233 225.595 1.00208.40 S ATOM A14N8 SG CYS 6 37 122.713 130.045 224.202 1.00171.61 S ATOM A14NT SG CYS 6 40 121.847 126.496 223.328 1.00204.62 S Time building chain proxies: 59.29, per 1000 atoms: 0.39 Number of scatterers: 153177 At special positions: 0 Unit cell: (235.48, 283.04, 242.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 9 Type Number sf(0) Se 1 33.99 Zn 2 29.99 Cl 1 17.00 S 169 16.00 P 4788 15.00 Mg 147 11.99 O 42279 8.00 N 28469 7.00 C 77321 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS 4 11 " - pdb=" SG CYS 4 27 " distance=2.06 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=5, symmetry=0 Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 65.67 Conformation dependent library (CDL) restraints added in 7.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN 4 101 " pdb="ZN ZN 4 101 " - pdb=" ND1 HIS 4 33 " pdb="ZN ZN 4 101 " - pdb=" SG CYS 4 14 " pdb=" ZN 6 100 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 37 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 16 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 40 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 18 " Number of angles added : 6 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11836 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: 199 helices and 72 sheets defined 39.0% alpha, 17.1% beta 1593 base pairs and 2494 stacking pairs defined. Time for finding SS restraints: 78.32 Creating SS restraints... Processing helix chain 'b' and resid 8 through 13 removed outlier: 3.862A pdb=" N GLY b 12 " --> pdb=" O MET b 8 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N VAL b 13 " --> pdb=" O LEU b 9 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 8 through 13' Processing helix chain 'b' and resid 26 through 31 removed outlier: 5.097A pdb=" N ILE b 30 " --> pdb=" O MET b 26 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N PHE b 31 " --> pdb=" O LYS b 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 26 through 31' Processing helix chain 'b' and resid 43 through 63 Proline residue: b 47 - end of helix removed outlier: 3.743A pdb=" N ARG b 62 " --> pdb=" O LYS b 58 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LYS b 63 " --> pdb=" O ILE b 59 " (cutoff:3.500A) Processing helix chain 'b' and resid 74 through 87 removed outlier: 4.584A pdb=" N ALA b 78 " --> pdb=" O ALA b 74 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL b 79 " --> pdb=" O ALA b 75 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA b 82 " --> pdb=" O ALA b 78 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP b 87 " --> pdb=" O ALA b 83 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 122 removed outlier: 3.897A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP b 122 " --> pdb=" O THR b 118 " (cutoff:3.500A) Processing helix chain 'b' and resid 130 through 147 Processing helix chain 'b' and resid 164 through 169 removed outlier: 4.294A pdb=" N GLU b 168 " --> pdb=" O ASP b 164 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N HIS b 169 " --> pdb=" O ALA b 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 164 through 169' Processing helix chain 'b' and resid 170 through 179 removed outlier: 4.369A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 191 through 196 removed outlier: 4.722A pdb=" N VAL b 195 " --> pdb=" O ASP b 191 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ASP b 196 " --> pdb=" O PRO b 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 191 through 196' Processing helix chain 'b' and resid 205 through 225 removed outlier: 5.495A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 11 removed outlier: 3.871A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 27 through 47 Processing helix chain 'c' and resid 71 through 77 removed outlier: 4.058A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 95 removed outlier: 3.906A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 Processing helix chain 'c' and resid 128 through 144 removed outlier: 3.630A pdb=" N LEU c 143 " --> pdb=" O ASN c 139 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLY c 144 " --> pdb=" O ALA c 140 " (cutoff:3.500A) Processing helix chain 'd' and resid 6 through 15 removed outlier: 4.206A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N GLU d 14 " --> pdb=" O LEU d 10 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLY d 15 " --> pdb=" O SER d 11 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 65 Processing helix chain 'd' and resid 67 through 82 removed outlier: 5.220A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 4.125A 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: 4.089A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 145 through 150 removed outlier: 5.228A pdb=" N LYS d 150 " --> pdb=" O GLU d 146 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 4.471A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA d 156 " --> pdb=" O SER d 152 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 191 removed outlier: 3.963A pdb=" N LEU d 190 " --> pdb=" O GLU d 186 " (cutoff:3.500A) removed outlier: 5.057A 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: 4.253A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 3.935A pdb=" N ARG e 68 " --> pdb=" O GLU e 64 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.351A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 146 removed outlier: 3.607A pdb=" N ASN e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N MET e 146 " --> pdb=" O GLY e 142 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 Processing helix chain 'e' and resid 159 through 165 removed outlier: 3.862A pdb=" N ILE e 163 " --> pdb=" O SER e 159 " (cutoff:3.500A) Processing helix chain 'f' and resid 14 through 33 Proline residue: f 19 - end of helix removed outlier: 3.752A pdb=" N ILE f 22 " --> pdb=" O VAL f 18 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU f 23 " --> pdb=" O PRO f 19 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA f 32 " --> pdb=" O ALA f 28 " (cutoff:3.500A) Processing helix chain 'f' and resid 67 through 82 removed outlier: 3.605A pdb=" N ILE f 71 " --> pdb=" O PRO f 67 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N ASP f 82 " --> pdb=" O PHE f 78 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 31 removed outlier: 3.564A pdb=" N ALA g 23 " --> pdb=" O SER g 19 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N VAL g 31 " --> pdb=" O ASN g 27 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.883A pdb=" N ALA g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLN g 51 " --> pdb=" O GLU g 47 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 6.196A pdb=" N ALA g 60 " --> pdb=" O SER g 56 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE g 61 " --> pdb=" O GLU g 57 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 4.328A pdb=" N ASN g 96 " --> pdb=" O PRO g 92 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 3.894A 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: 3.693A pdb=" N ASN g 147 " --> pdb=" O MET g 143 " (cutoff:3.500A) Processing helix chain 'h' and resid 4 through 20 Processing helix chain 'h' and resid 29 through 43 removed outlier: 3.806A pdb=" N GLU h 42 " --> pdb=" O VAL h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 111 through 119 Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.647A pdb=" N PHE i 38 " --> pdb=" O LEU i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 48 through 55 removed outlier: 4.162A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 86 Processing helix chain 'i' and resid 89 through 101 removed outlier: 4.176A pdb=" N SER i 95 " --> pdb=" O GLU i 91 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 33 removed outlier: 4.582A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA j 21 " --> pdb=" O LEU j 17 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR j 32 " --> pdb=" O THR j 28 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY j 33 " --> pdb=" O ALA j 29 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 5.090A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 4.330A pdb=" N SER k 49 " --> pdb=" O THR k 45 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 45 through 50' Processing helix chain 'k' and resid 53 through 58 removed outlier: 4.242A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 5.049A 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 77 removed outlier: 5.570A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N VAL k 73 " --> pdb=" O CYS k 69 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS k 74 " --> pdb=" O ALA k 70 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N GLU k 75 " --> pdb=" O ASP k 71 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N TYR k 76 " --> pdb=" O ALA k 72 " (cutoff:3.500A) Processing helix chain 'k' and resid 92 through 103 removed outlier: 3.520A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN k 100 " --> pdb=" O ILE k 96 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 removed outlier: 3.624A pdb=" N LEU l 6 " --> pdb=" O THR l 2 " (cutoff:3.500A) Proline residue: l 10 - end of helix Processing helix chain 'l' and resid 112 through 117 removed outlier: 4.667A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY l 117 " --> pdb=" O ARG l 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 112 through 117' Processing helix chain 'm' and resid 13 through 20 removed outlier: 4.348A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 Processing helix chain 'm' and resid 43 through 48 removed outlier: 3.588A pdb=" N LEU m 47 " --> pdb=" O LYS m 43 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 43 through 48' Processing helix chain 'm' and resid 49 through 63 removed outlier: 3.886A pdb=" N ASP m 57 " --> pdb=" O ASP m 53 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N VAL m 63 " --> pdb=" O VAL m 59 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 83 Processing helix chain 'm' and resid 84 through 93 Processing helix chain 'm' and resid 105 through 110 removed outlier: 3.768A pdb=" N LYS m 109 " --> pdb=" O ALA m 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 20 Processing helix chain 'n' and resid 24 through 29 Processing helix chain 'n' and resid 37 through 50 removed outlier: 4.113A pdb=" N TRP n 41 " --> pdb=" O ASP n 37 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU n 50 " --> pdb=" O LYS n 46 " (cutoff:3.500A) Processing helix chain 'n' and resid 79 through 90 Processing helix chain 'o' and resid 3 through 15 Processing helix chain 'o' and resid 23 through 43 removed outlier: 4.442A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 73 removed outlier: 3.604A pdb=" N ARG o 52 " --> pdb=" O ASP o 48 " (cutoff:3.500A) Processing helix chain 'o' and resid 74 through 85 Processing helix chain 'p' and resid 53 through 64 removed outlier: 3.568A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 82 removed outlier: 3.759A pdb=" N ALA p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) Processing helix chain 'r' and resid 24 through 33 removed outlier: 3.958A pdb=" N LEU r 28 " --> pdb=" O ASP r 24 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.930A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) Processing helix chain 'r' and resid 47 through 65 Processing helix chain 's' and resid 11 through 25 removed outlier: 3.541A pdb=" N SER s 24 " --> pdb=" O LYS s 20 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 75 removed outlier: 4.726A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.881A 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 6 through 41 removed outlier: 4.396A pdb=" N ALA t 10 " --> pdb=" O ALA t 6 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LYS t 15 " --> pdb=" O ILE t 11 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N SER t 22 " --> pdb=" O LYS t 18 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG t 28 " --> pdb=" O ARG t 24 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR t 35 " --> pdb=" O ILE t 31 " (cutoff:3.500A) Processing helix chain 't' and resid 44 through 64 Proline residue: t 55 - end of helix removed outlier: 3.710A pdb=" N GLY t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 86 removed outlier: 4.078A pdb=" N ALA t 86 " --> pdb=" O ILE t 82 " (cutoff:3.500A) Processing helix chain 'u' and resid 10 through 16 removed outlier: 4.771A pdb=" N ALA u 14 " --> pdb=" O PRO u 10 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU u 15 " --> pdb=" O PHE u 11 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ARG u 16 " --> pdb=" O ASP u 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 10 through 16' Processing helix chain 'u' and resid 17 through 23 removed outlier: 4.002A pdb=" N SER u 21 " --> pdb=" O ARG u 17 " (cutoff:3.500A) Processing helix chain 'u' and resid 25 through 34 removed outlier: 4.357A pdb=" N GLU u 30 " --> pdb=" O GLY u 26 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N VAL u 31 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG u 32 " --> pdb=" O LEU u 28 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 61 removed outlier: 4.811A pdb=" N THR u 41 " --> pdb=" O TYR u 37 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'z' and resid 12 through 21 removed outlier: 3.590A pdb=" N LEU z 17 " --> pdb=" O LYS z 13 " (cutoff:3.500A) Processing helix chain 'z' and resid 28 through 35 Processing helix chain 'z' and resid 64 through 73 removed outlier: 4.159A pdb=" N ALA z 70 " --> pdb=" O SER z 66 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY z 71 " --> pdb=" O ASN z 67 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLY z 73 " --> pdb=" O LEU z 69 " (cutoff:3.500A) Processing helix chain 'z' and resid 89 through 103 Processing helix chain 'z' and resid 113 through 118 removed outlier: 3.635A pdb=" N VAL z 117 " --> pdb=" O LYS z 113 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ASP z 118 " --> pdb=" O ALA z 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 113 through 118' Processing helix chain 'z' and resid 119 through 137 removed outlier: 3.816A pdb=" N ARG z 134 " --> pdb=" O LYS z 130 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU z 135 " --> pdb=" O GLU z 131 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TYR z 136 " --> pdb=" O VAL z 132 " (cutoff:3.500A) Processing helix chain 'z' and resid 153 through 165 removed outlier: 3.683A pdb=" N GLU z 159 " --> pdb=" O ASP z 155 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N HIS z 160 " --> pdb=" O ALA z 156 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU z 161 " --> pdb=" O LEU z 157 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU z 162 " --> pdb=" O ARG z 158 " (cutoff:3.500A) Proline residue: z 165 - end of helix Processing helix chain 'z' and resid 246 through 251 removed outlier: 5.031A pdb=" N ASN z 251 " --> pdb=" O LYS z 247 " (cutoff:3.500A) Processing helix chain 'z' and resid 348 through 360 removed outlier: 3.852A pdb=" N TYR z 352 " --> pdb=" O ARG z 348 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N LEU z 353 " --> pdb=" O LYS z 349 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN z 354 " --> pdb=" O PRO z 350 " (cutoff:3.500A) Processing helix chain 'z' and resid 364 through 376 Processing helix chain 'z' and resid 379 through 388 Processing helix chain 'z' and resid 390 through 401 removed outlier: 3.764A pdb=" N GLU z 396 " --> pdb=" O GLU z 392 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N LEU z 397 " --> pdb=" O GLY z 393 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU z 398 " --> pdb=" O MET z 394 " (cutoff:3.500A) Proline residue: z 401 - end of helix Processing helix chain 'z' and resid 412 through 435 removed outlier: 3.961A pdb=" N ARG z 435 " --> pdb=" O HIS z 431 " (cutoff:3.500A) Processing helix chain 'z' and resid 441 through 450 Processing helix chain 'z' and resid 454 through 469 Processing helix chain 'z' and resid 489 through 502 removed outlier: 4.699A pdb=" N ILE z 494 " --> pdb=" O GLU z 490 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LYS z 497 " --> pdb=" O ALA z 493 " (cutoff:3.500A) Proline residue: z 500 - end of helix Processing helix chain 'z' and resid 508 through 517 Processing helix chain 'z' and resid 519 through 534 Processing helix chain 'z' and resid 546 through 563 removed outlier: 3.967A pdb=" N ILE z 550 " --> pdb=" O ARG z 546 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU z 552 " --> pdb=" O ASP z 548 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASP z 559 " --> pdb=" O ASN z 555 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LEU z 560 " --> pdb=" O MET z 556 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ASP z 561 " --> pdb=" O ILE z 557 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN z 562 " --> pdb=" O ARG z 558 " (cutoff:3.500A) Processing helix chain 'z' and resid 569 through 575 removed outlier: 4.631A pdb=" N ARG z 573 " --> pdb=" O ALA z 569 " (cutoff:3.500A) Processing helix chain 'z' and resid 579 through 594 Processing helix chain 'C' and resid 10 through 16 removed outlier: 7.315A pdb=" N HIS C 14 " --> pdb=" O PRO C 10 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N VAL C 16 " --> pdb=" O ARG C 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 10 through 16' Processing helix chain 'C' and resid 130 through 135 removed outlier: 3.729A pdb=" N ILE C 134 " --> pdb=" O PRO C 130 " (cutoff:3.500A) Proline residue: C 135 - end of helix No H-bonds generated for 'chain 'C' and resid 130 through 135' Processing helix chain 'C' and resid 206 through 214 removed outlier: 4.220A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG C 211 " --> pdb=" O ALA C 207 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ARG C 213 " --> pdb=" O ALA C 209 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY C 214 " --> pdb=" O ALA C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.884A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.308A 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: 6.397A pdb=" N ASP C 263 " --> pdb=" O ASN C 259 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N LYS C 264 " --> pdb=" O LYS C 260 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N PHE C 265 " --> pdb=" O ARG C 261 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 5.603A 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: 4.297A pdb=" N MET C 200 " --> pdb=" O ALA C 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 56 through 61 removed outlier: 5.835A pdb=" N THR D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 72 removed outlier: 3.740A pdb=" N HIS D 67 " --> pdb=" O PRO D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 3.577A pdb=" N TRP D 125 " --> pdb=" O THR D 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 104 removed outlier: 3.600A pdb=" N PHE D 101 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP D 103 " --> pdb=" O LEU D 100 " (cutoff:3.500A) Processing helix chain 'E' and resid 24 through 40 removed outlier: 3.652A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 3.665A pdb=" N GLU E 111 " --> pdb=" O SER E 107 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N VAL E 113 " --> pdb=" O LEU E 109 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP E 116 " --> pdb=" O LEU E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 4.574A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N MET E 141 " --> pdb=" O LYS E 137 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 163 removed outlier: 3.509A pdb=" N PHE E 158 " --> pdb=" O ASP E 154 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASN E 163 " --> pdb=" O LEU E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 184 removed outlier: 3.679A pdb=" N LEU E 180 " --> pdb=" O ASP E 176 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ASP E 184 " --> pdb=" O LEU E 180 " (cutoff:3.500A) Processing helix chain 'E' and resid 189 through 201 removed outlier: 3.575A pdb=" N GLN E 195 " --> pdb=" O ASP E 191 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL E 196 " --> pdb=" O ALA E 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU E 197 " --> pdb=" O VAL E 193 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU E 198 " --> pdb=" O LYS E 194 " (cutoff:3.500A) Processing helix chain 'E' and resid 15 through 21 removed outlier: 4.815A pdb=" N GLY E 20 " --> pdb=" O SER E 15 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG E 21 " --> pdb=" O GLU E 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 15 through 21' Processing helix chain 'F' and resid 1 through 19 removed outlier: 3.668A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR F 6 " --> pdb=" O LYS F 2 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASP F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N VAL F 11 " --> pdb=" O TYR F 7 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N MET F 16 " --> pdb=" O VAL F 12 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.509A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 61 removed outlier: 4.863A pdb=" N ASN F 51 " --> pdb=" O LYS F 47 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA F 52 " --> pdb=" O LEU F 48 " (cutoff:3.500A) Processing helix chain 'F' and resid 92 through 110 removed outlier: 4.137A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU F 97 " --> pdb=" O GLU F 93 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG F 101 " --> pdb=" O GLU F 97 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE F 103 " --> pdb=" O PHE F 99 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 5.103A 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: 4.021A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 4.376A 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: 4.807A pdb=" N ALA G 6 " --> pdb=" O ARG G 2 " (cutoff:3.500A) Processing helix chain 'G' and resid 59 through 80 removed outlier: 3.664A pdb=" N ALA G 69 " --> pdb=" O GLY G 65 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE G 76 " --> pdb=" O ASN G 72 " (cutoff:3.500A) Processing helix chain 'G' and resid 136 through 152 removed outlier: 3.804A pdb=" N LEU G 147 " --> pdb=" O VAL G 143 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG G 148 " --> pdb=" O ALA G 144 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR G 150 " --> pdb=" O ASP G 146 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 29 removed outlier: 4.616A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 46 removed outlier: 4.379A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN I 42 " --> pdb=" O CYS I 38 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 3.512A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.701A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 4.160A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER I 127 " --> pdb=" O ALA I 123 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER I 134 " --> pdb=" O GLY I 130 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLY I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 28 removed outlier: 3.553A pdb=" N ALA H 26 " --> pdb=" O LYS H 22 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN H 28 " --> pdb=" O GLY H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 29 through 34 Processing helix chain 'H' and resid 40 through 50 removed outlier: 5.426A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N PHE H 46 " --> pdb=" O LYS H 42 " (cutoff:3.500A) Processing helix chain 'H' and resid 51 through 72 removed outlier: 5.354A pdb=" N ALA H 56 " --> pdb=" O ALA H 52 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU H 70 " --> pdb=" O ASN H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.987A pdb=" N ALA H 105 " --> pdb=" O ASP H 101 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA H 106 " --> pdb=" O ALA H 102 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLY H 107 " --> pdb=" O VAL H 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 removed outlier: 3.505A pdb=" N ALA J 29 " --> pdb=" O LEU J 25 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR J 30 " --> pdb=" O GLY J 26 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG J 37 " --> pdb=" O ALA J 33 " (cutoff:3.500A) Processing helix chain 'J' and resid 67 through 72 Processing helix chain 'J' and resid 88 through 96 removed outlier: 3.535A pdb=" N ALA J 94 " --> pdb=" O GLU J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 97 through 110 removed outlier: 4.112A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLY J 107 " --> pdb=" O ILE J 103 " (cutoff:3.500A) removed outlier: 3.823A 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: 4.148A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LEU J 122 " --> pdb=" O MET J 118 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N LYS J 123 " --> pdb=" O PHE J 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 112 through 119 removed outlier: 3.593A pdb=" N LEU K 118 " --> pdb=" O LYS K 114 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 4.226A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.493A 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: 4.364A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR L 74 " --> pdb=" O LYS L 70 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 68 through 75' Processing helix chain 'L' and resid 78 through 85 removed outlier: 3.800A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N LYS L 84 " --> pdb=" O SER L 80 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N VAL L 85 " --> pdb=" O ASP L 81 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 99 removed outlier: 6.060A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 removed outlier: 3.647A pdb=" N GLU L 136 " --> pdb=" O ARG L 132 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 removed outlier: 3.642A pdb=" N GLU M 47 " --> pdb=" O ALA M 43 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG M 55 " --> pdb=" O ARG M 51 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.538A pdb=" N LYS M 118 " --> pdb=" O ARG M 114 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ALA M 122 " --> pdb=" O LYS M 118 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS M 123 " --> pdb=" O LEU M 119 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU M 124 " --> pdb=" O ALA M 120 " (cutoff:3.500A) Proline residue: M 125 - end of helix Processing helix chain 'N' and resid 13 through 32 Processing helix chain 'N' and resid 37 through 58 removed outlier: 3.701A pdb=" N ARG N 45 " --> pdb=" O ALA N 41 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU N 49 " --> pdb=" O ARG N 45 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.673A pdb=" N LYS N 56 " --> pdb=" O ILE N 52 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N THR N 57 " --> pdb=" O THR N 53 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N ASP N 58 " --> pdb=" O LEU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 59 through 71 removed outlier: 4.721A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.554A pdb=" N VAL N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N GLY N 84 " --> pdb=" O PHE N 80 " (cutoff:3.500A) Proline residue: N 85 - end of helix Processing helix chain 'O' and resid 2 through 22 removed outlier: 3.539A pdb=" N ARG O 9 " --> pdb=" O SER O 5 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN O 19 " --> pdb=" O ARG O 15 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 3.577A pdb=" N ALA O 59 " --> pdb=" O GLU O 55 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N GLU O 60 " --> pdb=" O LYS O 56 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 55 through 63' Processing helix chain 'O' and resid 67 through 86 removed outlier: 4.251A pdb=" N ALA O 79 " --> pdb=" O GLY O 75 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU O 84 " --> pdb=" O GLU O 80 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS O 85 " --> pdb=" O ARG O 81 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.571A pdb=" N ALA O 107 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 13 removed outlier: 3.908A pdb=" N LYS P 5 " --> pdb=" O SER P 1 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN P 9 " --> pdb=" O LYS P 5 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N MET P 12 " --> pdb=" O GLU P 8 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N LYS P 13 " --> pdb=" O GLN P 9 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.461A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 4.995A 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 'P' and resid 104 through 109 removed outlier: 6.090A pdb=" N ILE P 109 " --> pdb=" O LYS P 105 " (cutoff:3.500A) Processing helix chain 'Q' and resid 6 through 21 removed outlier: 3.501A pdb=" N ARG Q 10 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG Q 12 " --> pdb=" O ILE Q 8 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.235A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 72 removed outlier: 3.959A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N LYS Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG Q 54 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG Q 57 " --> pdb=" O LYS Q 53 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA Q 62 " --> pdb=" O GLN Q 58 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA Q 67 " --> pdb=" O ARG Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 74 through 86 removed outlier: 3.815A pdb=" N ASN Q 80 " --> pdb=" O SER Q 76 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 101 Processing helix chain 'Q' and resid 102 through 117 Processing helix chain 'S' and resid 13 through 25 removed outlier: 3.543A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU S 19 " --> pdb=" O GLN S 15 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL S 20 " --> pdb=" O LYS S 16 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 40 removed outlier: 3.843A pdb=" N LEU S 33 " --> pdb=" O VAL S 29 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASP S 34 " --> pdb=" O SER S 30 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR S 39 " --> pdb=" O ILE S 35 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N ASN S 40 " --> pdb=" O LEU S 36 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 4.026A pdb=" N VAL S 45 " --> pdb=" O LYS S 41 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU S 46 " --> pdb=" O LYS S 42 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA S 58 " --> pdb=" O ALA S 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 1 through 11 removed outlier: 3.752A pdb=" N GLU T 5 " --> pdb=" O MET T 1 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU T 7 " --> pdb=" O ARG T 3 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LEU T 8 " --> pdb=" O GLU T 4 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL T 10 " --> pdb=" O ARG T 6 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEU T 11 " --> pdb=" O LEU T 7 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 26 removed outlier: 3.583A pdb=" N THR T 22 " --> pdb=" O GLU T 18 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA T 23 " --> pdb=" O LYS T 19 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET T 24 " --> pdb=" O ALA T 20 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU T 25 " --> pdb=" O SER T 21 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS T 26 " --> pdb=" O THR T 22 " (cutoff:3.500A) Processing helix chain 'T' and resid 39 through 51 removed outlier: 3.986A pdb=" N ALA T 45 " --> pdb=" O ALA T 41 " (cutoff:3.500A) Processing helix chain 'U' and resid 65 through 70 removed outlier: 4.046A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N ALA U 70 " --> pdb=" O VAL U 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 65 through 70' Processing helix chain 'V' and resid 13 through 24 removed outlier: 3.565A pdb=" N ARG V 18 " --> pdb=" O LYS V 14 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG V 19 " --> pdb=" O GLY V 15 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 53 removed outlier: 3.678A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N MET V 50 " --> pdb=" O LYS V 46 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N LYS V 53 " --> pdb=" O ASN V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 59 removed outlier: 4.306A pdb=" N SER V 58 " --> pdb=" O ALA V 54 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU V 59 " --> pdb=" O GLU V 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 54 through 59' Processing helix chain 'X' and resid 51 through 62 removed outlier: 3.634A pdb=" N ARG X 56 " --> pdb=" O ALA X 52 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLY X 62 " --> pdb=" O ILE X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 63 through 74 Processing helix chain 'Y' and resid 1 through 8 removed outlier: 4.366A pdb=" N GLU Y 5 " --> pdb=" O MET Y 1 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG Y 7 " --> pdb=" O ALA Y 3 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU Y 8 " --> pdb=" O LYS Y 4 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 23 removed outlier: 3.569A pdb=" N THR Y 16 " --> pdb=" O GLU Y 12 " (cutoff:3.500A) Processing helix chain 'Y' and resid 25 through 35 removed outlier: 4.153A pdb=" N ARG Y 29 " --> pdb=" O GLN Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 61 removed outlier: 3.881A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA Y 51 " --> pdb=" O ARG Y 47 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ASN Y 58 " --> pdb=" O LYS Y 54 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU Y 59 " --> pdb=" O THR Y 55 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 27 removed outlier: 3.788A pdb=" N LEU Z 24 " --> pdb=" O LYS Z 20 " (cutoff:3.500A) Processing helix chain 'Z' and resid 40 through 51 removed outlier: 3.890A pdb=" N ASN Z 48 " --> pdb=" O ARG Z 44 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ALA Z 49 " --> pdb=" O GLY Z 45 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 20 removed outlier: 3.527A pdb=" N ARG 0 16 " --> pdb=" O ARG 0 12 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA 0 20 " --> pdb=" O ARG 0 16 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 16 removed outlier: 3.973A pdb=" N SER 2 15 " --> pdb=" O LYS 2 11 " (cutoff:3.500A) Processing helix chain '2' and resid 17 through 25 removed outlier: 3.514A pdb=" N ALA 2 23 " --> pdb=" O ARG 2 19 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N LYS 2 25 " --> pdb=" O ARG 2 21 " (cutoff:3.500A) Processing helix chain '2' and resid 26 through 38 removed outlier: 3.673A pdb=" N LEU 2 31 " --> pdb=" O GLY 2 27 " (cutoff:3.500A) Processing helix chain '3' and resid 6 through 13 removed outlier: 3.540A pdb=" N LYS 3 11 " --> pdb=" O ARG 3 7 " (cutoff:3.500A) Processing helix chain '3' and resid 31 through 36 removed outlier: 5.160A pdb=" N LYS 3 35 " --> pdb=" O ILE 3 31 " (cutoff:3.500A) removed outlier: 5.958A 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 Proline residue: 3 45 - end of helix Processing helix chain '3' and resid 51 through 62 removed outlier: 3.962A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LEU 3 56 " --> pdb=" O GLY 3 52 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA 3 59 " --> pdb=" O GLY 3 55 " (cutoff:3.500A) Proline residue: 3 62 - end of helix Processing helix chain '6' and resid 46 through 54 removed outlier: 3.954A pdb=" N ASP 6 50 " --> pdb=" O GLY 6 46 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLY 6 54 " --> pdb=" O ASP 6 50 " (cutoff:3.500A) Processing helix chain '6' and resid 55 through 65 removed outlier: 5.956A pdb=" N ARG 6 59 " --> pdb=" O GLY 6 55 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASN 6 65 " --> pdb=" O ASN 6 61 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 88 through 91 removed outlier: 3.767A pdb=" N LEU b 160 " --> pdb=" O PRO b 181 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'c' and resid 18 through 21 removed outlier: 6.007A pdb=" N ASN c 18 " --> pdb=" O ILE c 54 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG c 58 " --> pdb=" O THR c 20 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'c' and resid 163 through 169 removed outlier: 4.571A pdb=" N GLY c 196 " --> pdb=" O SER c 153 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR c 190 " --> pdb=" O GLY c 193 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'd' and resid 170 through 174 removed outlier: 3.838A pdb=" N ASP d 173 " --> pdb=" O GLU d 178 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'e' and resid 16 through 24 removed outlier: 3.557A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA e 34 " --> pdb=" O GLY e 50 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N ARG e 44 " --> pdb=" O ASP e 40 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'e' and resid 82 through 87 removed outlier: 7.446A pdb=" N HIS e 82 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL e 93 " --> pdb=" O GLY e 86 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N TYR e 127 " --> pdb=" O ARG e 92 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU e 123 " --> pdb=" O GLN e 96 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'f' and resid 38 through 42 removed outlier: 3.989A pdb=" N ARG f 38 " --> pdb=" O ASN f 63 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN f 63 " --> pdb=" O ARG f 38 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU f 40 " --> pdb=" O LEU f 61 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N TYR f 59 " --> pdb=" O TRP f 42 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'f' and resid 43 through 47 removed outlier: 3.585A pdb=" N GLY f 43 " --> pdb=" O TYR f 59 " (cutoff:3.500A) removed outlier: 7.413A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'g' and resid 72 through 76 Processing sheet with id= 10, first strand: chain 'h' and resid 22 through 28 removed outlier: 6.426A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLU h 51 " --> pdb=" O GLU h 57 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N THR h 61 " --> pdb=" O ASP h 47 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N ASP h 47 " --> pdb=" O THR h 61 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'h' and resid 73 through 76 removed outlier: 6.740A pdb=" N VAL h 102 " --> pdb=" O ILE h 125 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.065A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'j' and resid 6 through 12 Processing sheet with id= 14, first strand: chain 'j' and resid 44 through 52 Processing sheet with id= 15, first strand: chain 'k' and resid 29 through 34 removed outlier: 4.299A pdb=" N ASN k 80 " --> pdb=" O SER k 16 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N VAL k 83 " --> pdb=" O THR k 107 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'l' and resid 28 through 32 Processing sheet with id= 17, first strand: chain 'l' and resid 34 through 40 removed outlier: 3.693A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'p' and resid 4 through 10 removed outlier: 5.765A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'p' and resid 37 through 40 removed outlier: 6.281A pdb=" N GLY p 49 " --> pdb=" O ASN p 40 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'q' and resid 6 through 10 removed outlier: 4.628A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL q 58 " --> pdb=" O GLY q 9 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'q' and resid 19 through 29 No H-bonds generated for sheet with id= 21 Processing sheet with id= 22, first strand: chain 's' and resid 29 through 33 removed outlier: 4.855A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR s 32 " --> pdb=" O ALA s 49 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'z' and resid 40 through 46 removed outlier: 5.002A pdb=" N MET z 1 " --> pdb=" O VAL z 52 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL z 58 " --> pdb=" O THR z 5 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N GLY z 7 " --> pdb=" O VAL z 58 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N MET z 106 " --> pdb=" O ASP z 76 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LYS z 142 " --> pdb=" O LEU z 107 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'z' and resid 191 through 194 removed outlier: 6.934A pdb=" N ASN z 240 " --> pdb=" O ARG z 219 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG z 217 " --> pdb=" O ALA z 242 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU z 257 " --> pdb=" O TRP z 208 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N TRP z 255 " --> pdb=" O THR z 210 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'z' and resid 596 through 599 Processing sheet with id= 26, first strand: chain 'z' and resid 267 through 272 removed outlier: 5.027A pdb=" N ASN z 303 " --> pdb=" O LEU z 272 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASP z 319 " --> pdb=" O VAL z 337 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'z' and resid 269 through 272 removed outlier: 6.730A pdb=" N ILE z 269 " --> pdb=" O VAL z 338 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'C' and resid 72 through 78 removed outlier: 5.588A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'C' and resid 79 through 82 removed outlier: 3.831A pdb=" N ARG C 79 " --> pdb=" O LEU C 92 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU C 99 " --> pdb=" O TYR C 95 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'C' and resid 161 through 164 removed outlier: 6.692A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLU C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'D' and resid 3 through 6 Processing sheet with id= 32, first strand: chain 'D' and resid 11 through 15 removed outlier: 3.760A pdb=" N LEU D 186 " --> pdb=" O ASP D 181 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'D' and resid 32 through 35 removed outlier: 7.056A pdb=" N GLN D 49 " --> pdb=" O THR D 35 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ARG D 46 " --> pdb=" O LEU D 84 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'D' and resid 105 through 108 removed outlier: 6.419A pdb=" N LYS D 105 " --> pdb=" O VAL D 177 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'E' and resid 1 through 5 removed outlier: 3.634A pdb=" N MET E 1 " --> pdb=" O VAL E 14 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL E 14 " --> pdb=" O MET E 1 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N SER E 10 " --> pdb=" O LEU E 5 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'E' and resid 117 through 120 removed outlier: 3.990A pdb=" N LYS E 185 " --> pdb=" O ASP E 145 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU E 147 " --> pdb=" O LYS E 185 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'F' and resid 64 through 67 removed outlier: 3.762A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR F 34 " --> pdb=" O THR F 154 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR F 154 " --> pdb=" O THR F 34 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N THR F 157 " --> pdb=" O GLY F 125 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLY F 125 " --> pdb=" O THR F 157 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 15 through 18 Processing sheet with id= 39, first strand: chain 'G' and resid 40 through 44 removed outlier: 3.682A pdb=" N THR G 50 " --> pdb=" O LYS G 43 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'G' and resid 93 through 97 removed outlier: 3.682A pdb=" N ALA G 96 " --> pdb=" O ASN G 103 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL G 112 " --> pdb=" O LEU G 104 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'G' and resid 120 through 124 removed outlier: 5.554A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS G 84 " --> pdb=" O LEU G 132 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY G 134 " --> pdb=" O PHE G 82 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N LYS G 85 " --> pdb=" O ALA G 164 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'H' and resid 2 through 6 removed outlier: 5.923A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N ALA H 39 " --> pdb=" O GLN H 2 " (cutoff:3.500A) removed outlier: 7.766A pdb=" N LYS H 35 " --> pdb=" O LEU H 6 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'H' and resid 76 through 83 removed outlier: 7.435A pdb=" N GLU H 76 " --> pdb=" O LYS H 141 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'J' and resid 52 through 57 removed outlier: 3.776A pdb=" N GLN J 138 " --> pdb=" O TRP J 15 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ASP J 19 " --> pdb=" O LEU J 140 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'J' and resid 74 through 77 Processing sheet with id= 46, first strand: chain 'K' and resid 6 through 10 removed outlier: 4.569A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ARG K 17 " --> pdb=" O VAL K 10 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'K' and resid 38 through 42 removed outlier: 4.283A pdb=" N LYS K 59 " --> pdb=" O LEU K 87 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'M' and resid 37 through 40 No H-bonds generated for sheet with id= 48 Processing sheet with id= 49, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.502A pdb=" N GLU M 104 " --> pdb=" O TRP M 64 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS M 100 " --> pdb=" O ALA M 35 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 30 through 36 removed outlier: 8.679A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'O' and resid 49 through 52 removed outlier: 4.046A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG O 25 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'P' and resid 37 through 44 removed outlier: 6.676A pdb=" N THR P 24 " --> pdb=" O LYS P 86 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'P' and resid 48 through 52 removed outlier: 3.927A pdb=" N ALA P 48 " --> pdb=" O THR P 59 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N ARG P 52 " --> pdb=" O HIS P 55 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N HIS P 55 " --> pdb=" O ARG P 52 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'R' and resid 11 through 15 removed outlier: 3.517A pdb=" N PHE R 5 " --> pdb=" O HIS R 12 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TYR R 2 " --> pdb=" O ALA R 42 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET R 40 " --> pdb=" O VAL R 4 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'R' and resid 18 through 21 removed outlier: 4.191A pdb=" N GLN R 18 " --> pdb=" O ILE R 98 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N THR R 99 " --> pdb=" O ALA R 61 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ALA R 61 " --> pdb=" O THR R 99 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ILE R 101 " --> pdb=" O ILE R 59 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N ILE R 59 " --> pdb=" O ILE R 101 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N ALA R 103 " --> pdb=" O GLY R 57 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'R' and resid 65 through 69 removed outlier: 3.978A pdb=" N ALA R 65 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY R 67 " --> pdb=" O PHE R 93 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLN R 91 " --> pdb=" O GLY R 69 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'S' and resid 2 through 8 removed outlier: 4.551A pdb=" N THR S 3 " --> pdb=" O VAL S 107 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N VAL S 107 " --> pdb=" O THR S 3 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL S 106 " --> pdb=" O THR S 72 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'S' and resid 73 through 79 removed outlier: 3.676A pdb=" N LYS S 73 " --> pdb=" O VAL S 106 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N THR S 100 " --> pdb=" O GLY S 79 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'S' and resid 80 through 88 removed outlier: 3.668A pdb=" N THR S 100 " --> pdb=" O PRO S 80 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG S 92 " --> pdb=" O ARG S 88 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'T' and resid 29 through 33 removed outlier: 3.514A pdb=" N LYS T 68 " --> pdb=" O GLY T 75 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N LYS T 66 " --> pdb=" O ARG T 77 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ASP T 79 " --> pdb=" O LYS T 64 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LYS T 64 " --> pdb=" O ASP T 79 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N LYS T 81 " --> pdb=" O VAL T 62 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N VAL T 62 " --> pdb=" O LYS T 81 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ALA T 83 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N THR T 60 " --> pdb=" O ALA T 83 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N VAL T 85 " --> pdb=" O VAL T 58 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N VAL T 58 " --> pdb=" O VAL T 85 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'U' and resid 25 through 28 removed outlier: 3.792A pdb=" N ASN U 26 " --> pdb=" O ILE U 34 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU U 28 " --> pdb=" O LYS U 32 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS U 32 " --> pdb=" O LEU U 28 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'U' and resid 40 through 44 Processing sheet with id= 63, first strand: chain 'U' and resid 81 through 86 removed outlier: 5.118A pdb=" N ARG U 81 " --> pdb=" O LYS U 96 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'V' and resid 69 through 72 removed outlier: 4.157A pdb=" N THR V 62 " --> pdb=" O PHE V 2 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL V 64 " --> pdb=" O ILE V 4 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG V 93 " --> pdb=" O TYR V 31 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N HIS V 88 " --> pdb=" O GLN V 78 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP V 90 " --> pdb=" O ASP V 76 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP V 76 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'W' and resid 46 through 50 removed outlier: 8.397A pdb=" N ASN W 46 " --> pdb=" O LYS W 58 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N PHE W 56 " --> pdb=" O GLY W 48 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N THR W 54 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'W' and resid 61 through 67 Processing sheet with id= 67, first strand: chain 'X' and resid 11 through 18 removed outlier: 3.570A pdb=" N GLY X 14 " --> pdb=" O ARG X 26 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'X' and resid 34 through 40 Processing sheet with id= 69, first strand: chain 'Z' and resid 32 through 38 removed outlier: 4.187A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '1' and resid 19 through 24 removed outlier: 6.980A pdb=" N ILE 1 47 " --> pdb=" O SER 1 13 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN 1 44 " --> pdb=" O ASP 1 39 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 1 35 " --> pdb=" O TYR 1 48 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU 1 50 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '4' and resid 13 through 19 removed outlier: 8.633A pdb=" N ASN 4 13 " --> pdb=" O SER 4 28 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER 4 28 " --> pdb=" O ASN 4 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL 4 25 " --> pdb=" O GLN 4 35 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N CYS 4 27 " --> pdb=" O HIS 4 33 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N HIS 4 33 " --> pdb=" O CYS 4 27 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '6' and resid 11 through 16 removed outlier: 3.931A pdb=" N CYS 6 16 " --> pdb=" O ASN 6 20 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN 6 20 " --> pdb=" O CYS 6 16 " (cutoff:3.500A) 1836 hydrogen bonds defined for protein. 5421 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 4010 hydrogen bonds 6314 hydrogen bond angles 0 basepair planarities 1593 basepair parallelities 2494 stacking parallelities Total time for adding SS restraints: 246.83 Time building geometry restraints manager: 70.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.31: 15789 1.31 - 1.47: 85303 1.47 - 1.63: 64621 1.63 - 1.79: 149 1.79 - 1.95: 177 Bond restraints: 166039 Sorted by residual: bond pdb=" C4 5MU A1939 " pdb=" C5 5MU A1939 " ideal model delta sigma weight residual 1.802 1.474 0.328 2.00e-02 2.50e+03 2.69e+02 bond pdb=" C4 5MU A 747 " pdb=" C5 5MU A 747 " ideal model delta sigma weight residual 1.802 1.475 0.327 2.00e-02 2.50e+03 2.67e+02 bond pdb=" C4 5MU v 54 " pdb=" C5 5MU v 54 " ideal model delta sigma weight residual 1.802 1.479 0.323 2.00e-02 2.50e+03 2.62e+02 bond pdb=" C4 5MU y 54 " pdb=" C5 5MU y 54 " ideal model delta sigma weight residual 1.802 1.479 0.323 2.00e-02 2.50e+03 2.61e+02 bond pdb=" N1 5MU A1939 " pdb=" C6 5MU A1939 " ideal model delta sigma weight residual 1.635 1.325 0.310 2.00e-02 2.50e+03 2.40e+02 ... (remaining 166034 not shown) Histogram of bond angle deviations from ideal: 89.11 - 99.23: 54 99.23 - 109.36: 67523 109.36 - 119.49: 105252 119.49 - 129.62: 71924 129.62 - 139.75: 3169 Bond angle restraints: 247922 Sorted by residual: angle pdb=" C1' G7M A2069 " pdb=" N9 G7M A2069 " pdb=" C8 G7M A2069 " ideal model delta sigma weight residual 94.96 122.07 -27.11 3.00e+00 1.11e-01 8.16e+01 angle pdb=" C3' A A 886 " pdb=" O3' A A 886 " pdb=" P U A 887 " ideal model delta sigma weight residual 120.20 133.02 -12.82 1.50e+00 4.44e-01 7.31e+01 angle pdb=" C1' G7M a 527 " pdb=" N9 G7M a 527 " pdb=" C8 G7M a 527 " ideal model delta sigma weight residual 94.96 120.26 -25.30 3.00e+00 1.11e-01 7.11e+01 angle pdb=" N GLU l 75 " pdb=" CA GLU l 75 " pdb=" CB GLU l 75 " ideal model delta sigma weight residual 110.49 96.71 13.78 1.69e+00 3.50e-01 6.65e+01 angle pdb=" N GLU f 98 " pdb=" CA GLU f 98 " pdb=" CB GLU f 98 " ideal model delta sigma weight residual 110.49 97.66 12.83 1.69e+00 3.50e-01 5.76e+01 ... (remaining 247917 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.91: 94227 35.91 - 71.83: 10699 71.83 - 107.74: 1229 107.74 - 143.65: 20 143.65 - 179.56: 7 Dihedral angle restraints: 106182 sinusoidal: 87838 harmonic: 18344 Sorted by residual: dihedral pdb=" CA GLY E 82 " pdb=" C GLY E 82 " pdb=" N VAL E 83 " pdb=" CA VAL E 83 " ideal model delta harmonic sigma weight residual -180.00 -119.30 -60.70 0 5.00e+00 4.00e-02 1.47e+02 dihedral pdb=" O4' G7M a 527 " pdb=" C4' G7M a 527 " pdb=" C3' G7M a 527 " pdb=" C2' G7M a 527 " ideal model delta sinusoidal sigma weight residual -35.00 39.76 -74.76 1 8.00e+00 1.56e-02 1.11e+02 dihedral pdb=" O4' G7M A2069 " pdb=" C4' G7M A2069 " pdb=" C3' G7M A2069 " pdb=" C2' G7M A2069 " ideal model delta sinusoidal sigma weight residual -35.00 34.67 -69.67 1 8.00e+00 1.56e-02 9.79e+01 ... (remaining 106179 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.912: 31482 0.912 - 1.823: 0 1.823 - 2.735: 0 2.735 - 3.647: 0 3.647 - 4.558: 4 Chirality restraints: 31486 Sorted by residual: chirality pdb=" C4' G7M a 527 " pdb=" C5' G7M a 527 " pdb=" O4' G7M a 527 " pdb=" C3' G7M a 527 " both_signs ideal model delta sigma weight residual False -2.50 2.06 -4.56 2.00e-01 2.50e+01 5.19e+02 chirality pdb=" C4' G7M A2069 " pdb=" C5' G7M A2069 " pdb=" O4' G7M A2069 " pdb=" C3' G7M A2069 " both_signs ideal model delta sigma weight residual False -2.50 2.02 -4.52 2.00e-01 2.50e+01 5.11e+02 chirality pdb=" C3' G7M A2069 " pdb=" C4' G7M A2069 " pdb=" O3' G7M A2069 " pdb=" C2' G7M A2069 " both_signs ideal model delta sigma weight residual False -2.48 1.78 -4.26 2.00e-01 2.50e+01 4.53e+02 ... (remaining 31483 not shown) Planarity restraints: 13694 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 5MC A1962 " -0.903 2.00e-02 2.50e+03 6.37e-01 9.12e+03 pdb=" C4' 5MC A1962 " 0.190 2.00e-02 2.50e+03 pdb=" O4' 5MC A1962 " 0.645 2.00e-02 2.50e+03 pdb=" C3' 5MC A1962 " -0.138 2.00e-02 2.50e+03 pdb=" O3' 5MC A1962 " 1.103 2.00e-02 2.50e+03 pdb=" C2' 5MC A1962 " -0.644 2.00e-02 2.50e+03 pdb=" O2' 5MC A1962 " -0.749 2.00e-02 2.50e+03 pdb=" C1' 5MC A1962 " 0.399 2.00e-02 2.50e+03 pdb=" N1 5MC A1962 " 0.096 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG a1516 " 0.090 2.00e-02 2.50e+03 6.09e-01 8.35e+03 pdb=" C4' 2MG a1516 " 0.434 2.00e-02 2.50e+03 pdb=" O4' 2MG a1516 " 0.595 2.00e-02 2.50e+03 pdb=" C3' 2MG a1516 " -0.597 2.00e-02 2.50e+03 pdb=" O3' 2MG a1516 " -0.677 2.00e-02 2.50e+03 pdb=" C2' 2MG a1516 " -0.152 2.00e-02 2.50e+03 pdb=" O2' 2MG a1516 " 1.016 2.00e-02 2.50e+03 pdb=" C1' 2MG a1516 " 0.224 2.00e-02 2.50e+03 pdb=" N9 2MG a1516 " -0.932 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 5MC a1407 " 0.061 2.00e-02 2.50e+03 6.02e-01 8.15e+03 pdb=" C4' 5MC a1407 " 0.450 2.00e-02 2.50e+03 pdb=" O4' 5MC a1407 " 0.616 2.00e-02 2.50e+03 pdb=" C3' 5MC a1407 " -0.583 2.00e-02 2.50e+03 pdb=" O3' 5MC a1407 " -0.661 2.00e-02 2.50e+03 pdb=" C2' 5MC a1407 " -0.169 2.00e-02 2.50e+03 pdb=" O2' 5MC a1407 " 0.984 2.00e-02 2.50e+03 pdb=" C1' 5MC a1407 " 0.223 2.00e-02 2.50e+03 pdb=" N1 5MC a1407 " -0.923 2.00e-02 2.50e+03 ... (remaining 13691 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 2457 2.60 - 3.17: 117040 3.17 - 3.75: 308049 3.75 - 4.32: 413335 4.32 - 4.90: 554367 Nonbonded interactions: 1395248 Sorted by model distance: nonbonded pdb=" O1B GNP z 701 " pdb="MG MG z 702 " model vdw 2.023 2.170 nonbonded pdb=" OP2 U a1095 " pdb="MG MG a1624 " model vdw 2.025 2.170 nonbonded pdb=" OP2 G A2588 " pdb="MG MG A5028 " model vdw 2.034 2.170 nonbonded pdb=" OP1 A A 800 " pdb="MG MG A5019 " model vdw 2.041 2.170 nonbonded pdb=" OP2 A A1676 " pdb="MG MG A5045 " model vdw 2.050 2.170 ... (remaining 1395243 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 0.840 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: 0.090 Extract box with map and model: 11.590 Check model and map are aligned: 1.730 Set scattering table: 1.090 Process input model: 586.670 Find NCS groups from input model: 3.090 Set up NCS constraints: 0.380 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 607.950 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8480 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 : 0.009 0.328 166039 Z= 0.548 Angle : 1.232 27.105 247922 Z= 0.653 Chirality : 0.078 4.558 31486 Planarity : 0.023 0.637 13694 Dihedral : 22.460 179.563 94343 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 1.44 % Allowed : 7.61 % Favored : 90.96 % Rotamer: Outliers : 0.71 % Allowed : 4.68 % Favored : 94.61 % Cbeta Deviations : 0.15 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % 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: -3.90 (0.08), residues: 6336 helix: -3.40 (0.08), residues: 1982 sheet: -1.83 (0.13), residues: 1106 loop : -2.27 (0.09), residues: 3248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.071 0.005 TRP z 45 HIS 0.031 0.004 HIS z 431 PHE 0.065 0.005 PHE z 487 TYR 0.050 0.005 TYR i 6 ARG 0.079 0.002 ARG h 79 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2384 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 2347 time to evaluate : 6.773 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 8 MET cc_start: 0.5867 (tpp) cc_final: 0.5642 (tpp) REVERT: b 19 THR cc_start: 0.5801 (m) cc_final: 0.5428 (t) REVERT: b 51 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7371 (tm-30) REVERT: b 55 GLU cc_start: 0.6520 (pt0) cc_final: 0.5833 (pt0) REVERT: b 56 LEU cc_start: 0.7961 (pp) cc_final: 0.7744 (mt) REVERT: b 90 PHE cc_start: 0.8528 (p90) cc_final: 0.7502 (p90) REVERT: b 108 GLN cc_start: 0.8767 (mp10) cc_final: 0.8439 (mp10) REVERT: b 131 LYS cc_start: 0.7458 (mmtt) cc_final: 0.7106 (tttt) REVERT: b 141 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7314 (tt0) REVERT: b 212 TYR cc_start: 0.7827 (m-10) cc_final: 0.7214 (m-80) REVERT: c 54 ILE cc_start: 0.8964 (tp) cc_final: 0.8723 (mt) REVERT: c 114 LEU cc_start: 0.8984 (mt) cc_final: 0.8741 (mt) REVERT: c 130 ARG cc_start: 0.8632 (tpp80) cc_final: 0.8339 (tpt170) REVERT: c 181 ILE cc_start: 0.8961 (tt) cc_final: 0.8678 (mt) REVERT: c 182 ASP cc_start: 0.8650 (t0) cc_final: 0.8330 (t0) REVERT: c 192 TYR cc_start: 0.8439 (m-80) cc_final: 0.8093 (m-80) REVERT: d 43 ARG cc_start: 0.7092 (ppt-90) cc_final: 0.6114 (tpt90) REVERT: d 102 TYR cc_start: 0.8664 (t80) cc_final: 0.8411 (t80) REVERT: d 123 MET cc_start: 0.8287 (tpt) cc_final: 0.8082 (tpp) REVERT: d 150 LYS cc_start: 0.7846 (mtmm) cc_final: 0.7419 (tptp) REVERT: d 201 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8506 (pm20) REVERT: d 203 TYR cc_start: 0.8741 (m-80) cc_final: 0.8291 (m-80) REVERT: e 60 GLN cc_start: 0.8926 (tp-100) cc_final: 0.8479 (tp40) REVERT: e 65 LYS cc_start: 0.8770 (pttt) cc_final: 0.8248 (ptpp) REVERT: e 111 ARG cc_start: 0.8669 (ttm-80) cc_final: 0.7937 (ttm-80) REVERT: e 115 GLU cc_start: 0.8715 (mp0) cc_final: 0.8156 (mp0) REVERT: e 144 GLU cc_start: 0.8600 (mp0) cc_final: 0.8368 (mp0) REVERT: f 11 HIS cc_start: 0.8746 (t70) cc_final: 0.8516 (t-90) REVERT: f 40 GLU cc_start: 0.8297 (tm-30) cc_final: 0.8061 (tm-30) REVERT: f 41 ASP cc_start: 0.8679 (m-30) cc_final: 0.8172 (t0) REVERT: f 49 TYR cc_start: 0.9199 (p90) cc_final: 0.8990 (p90) REVERT: f 65 GLU cc_start: 0.9112 (mm-30) cc_final: 0.8812 (mm-30) REVERT: g 4 ARG cc_start: 0.6904 (ptp90) cc_final: 0.6311 (ptp90) REVERT: g 11 ILE cc_start: 0.7828 (OUTLIER) cc_final: 0.7588 (pt) REVERT: g 59 GLU cc_start: 0.6596 (pm20) cc_final: 0.6211 (pm20) REVERT: g 63 VAL cc_start: 0.8982 (t) cc_final: 0.8353 (p) REVERT: g 105 GLU cc_start: 0.8664 (tm-30) cc_final: 0.8454 (tt0) REVERT: g 130 LYS cc_start: 0.8051 (mmtt) cc_final: 0.7837 (tmtt) REVERT: g 145 GLU cc_start: 0.8556 (tp30) cc_final: 0.7651 (pt0) REVERT: h 14 ARG cc_start: 0.8917 (ptt-90) cc_final: 0.8651 (ptt-90) REVERT: h 15 ASN cc_start: 0.8729 (t160) cc_final: 0.8457 (m-40) REVERT: h 65 PHE cc_start: 0.8907 (t80) cc_final: 0.8489 (t80) REVERT: h 68 LYS cc_start: 0.8697 (mtpt) cc_final: 0.8348 (mmtm) REVERT: h 75 GLN cc_start: 0.8094 (tt0) cc_final: 0.7695 (tm-30) REVERT: h 87 ARG cc_start: 0.8652 (mtm110) cc_final: 0.8333 (mtm-85) REVERT: i 11 ARG cc_start: 0.8645 (ttt-90) cc_final: 0.8384 (ttt90) REVERT: i 14 SER cc_start: 0.9237 (t) cc_final: 0.8909 (p) REVERT: i 88 GLU cc_start: 0.6701 (pm20) cc_final: 0.6400 (pt0) REVERT: i 93 LEU cc_start: 0.8634 (tt) cc_final: 0.8283 (mt) REVERT: i 123 ARG cc_start: 0.8758 (mtt180) cc_final: 0.8519 (mtp85) REVERT: j 7 ARG cc_start: 0.6195 (mtt90) cc_final: 0.5833 (mtm-85) REVERT: j 9 ARG cc_start: 0.7379 (ttt180) cc_final: 0.6963 (ttt-90) REVERT: j 15 HIS cc_start: 0.8389 (p90) cc_final: 0.7891 (p-80) REVERT: j 28 THR cc_start: 0.6883 (t) cc_final: 0.6657 (t) REVERT: j 37 ARG cc_start: 0.6386 (tpt90) cc_final: 0.6043 (tpt-90) REVERT: j 45 ARG cc_start: 0.8143 (ttt-90) cc_final: 0.7826 (ttt90) REVERT: j 85 ASP cc_start: 0.8433 (t70) cc_final: 0.8224 (t0) REVERT: k 37 GLN cc_start: 0.8581 (pt0) cc_final: 0.8034 (mp10) REVERT: k 97 ARG cc_start: 0.7825 (mtt-85) cc_final: 0.7590 (mmt90) REVERT: l 4 ASN cc_start: 0.8728 (t0) cc_final: 0.8294 (t0) REVERT: l 30 ARG cc_start: 0.9097 (ppt90) cc_final: 0.8473 (tmm160) REVERT: m 43 LYS cc_start: 0.4699 (OUTLIER) cc_final: 0.4384 (tptt) REVERT: m 68 LEU cc_start: 0.8621 (mp) cc_final: 0.8333 (mt) REVERT: m 69 ARG cc_start: 0.8443 (mtp180) cc_final: 0.8031 (mtt90) REVERT: m 71 GLU cc_start: 0.8745 (pt0) cc_final: 0.8367 (pt0) REVERT: o 2 LEU cc_start: 0.7490 (tp) cc_final: 0.7253 (tp) REVERT: o 9 LYS cc_start: 0.8570 (ttmm) cc_final: 0.8215 (ttmm) REVERT: o 12 SER cc_start: 0.9096 (t) cc_final: 0.8877 (p) REVERT: o 13 GLU cc_start: 0.7908 (mp0) cc_final: 0.7252 (mp0) REVERT: o 37 HIS cc_start: 0.8065 (t-170) cc_final: 0.7610 (t70) REVERT: p 18 GLN cc_start: 0.8193 (pt0) cc_final: 0.7888 (mt0) REVERT: p 79 ASN cc_start: 0.8128 (m-40) cc_final: 0.7903 (m110) REVERT: q 15 LYS cc_start: 0.8640 (tttt) cc_final: 0.8434 (pttt) REVERT: q 22 VAL cc_start: 0.8900 (t) cc_final: 0.8337 (p) REVERT: q 76 ARG cc_start: 0.7778 (ttp80) cc_final: 0.7533 (mmp80) REVERT: r 47 ARG cc_start: 0.8161 (mmt-90) cc_final: 0.7659 (mmm-85) REVERT: r 50 TYR cc_start: 0.8734 (m-80) cc_final: 0.8361 (m-80) REVERT: r 63 TYR cc_start: 0.9195 (t80) cc_final: 0.8901 (t80) REVERT: s 28 LYS cc_start: 0.8062 (mtmm) cc_final: 0.7176 (tttp) REVERT: s 36 ARG cc_start: 0.8728 (ttp-110) cc_final: 0.8447 (mtp-110) REVERT: s 62 THR cc_start: 0.7506 (p) cc_final: 0.7201 (p) REVERT: s 65 MET cc_start: 0.7902 (ttp) cc_final: 0.7652 (ptp) REVERT: t 9 ARG cc_start: 0.9018 (mmm-85) cc_final: 0.8735 (mmm160) REVERT: t 14 GLU cc_start: 0.9106 (pt0) cc_final: 0.8658 (tt0) REVERT: t 23 ARG cc_start: 0.8164 (ptp90) cc_final: 0.7951 (mmt-90) REVERT: t 39 GLU cc_start: 0.7385 (mp0) cc_final: 0.6615 (mp0) REVERT: u 53 LYS cc_start: 0.7932 (mmtm) cc_final: 0.7693 (pttp) REVERT: z 31 GLU cc_start: 0.7933 (pt0) cc_final: 0.7666 (pt0) REVERT: z 86 ASP cc_start: 0.8149 (t0) cc_final: 0.7922 (t0) REVERT: z 106 MET cc_start: 0.7255 (mtp) cc_final: 0.6719 (ttm) REVERT: z 124 GLU cc_start: 0.8356 (tt0) cc_final: 0.7751 (tp30) REVERT: z 154 MET cc_start: 0.8312 (mmm) cc_final: 0.8039 (mmm) REVERT: z 174 SER cc_start: 0.8391 (m) cc_final: 0.8062 (p) REVERT: z 314 TRP cc_start: 0.8599 (m-90) cc_final: 0.8249 (m-90) REVERT: z 390 ASN cc_start: 0.7942 (m-40) cc_final: 0.7648 (m110) REVERT: z 463 GLU cc_start: 0.8979 (mt-10) cc_final: 0.8597 (mm-30) REVERT: z 556 MET cc_start: 0.3945 (ptm) cc_final: 0.3633 (ppp) REVERT: C 99 GLU cc_start: 0.8323 (tt0) cc_final: 0.7833 (tt0) REVERT: C 116 GLN cc_start: 0.7839 (pt0) cc_final: 0.7537 (pt0) REVERT: C 170 TYR cc_start: 0.8523 (m-80) cc_final: 0.8316 (m-10) REVERT: C 216 ARG cc_start: 0.9054 (mtp-110) cc_final: 0.8781 (mtp-110) REVERT: C 260 LYS cc_start: 0.8929 (mtpp) cc_final: 0.8660 (mtpp) REVERT: C 268 ARG cc_start: 0.8173 (tpt90) cc_final: 0.7842 (ttm-80) REVERT: D 11 MET cc_start: 0.9406 (mtp) cc_final: 0.9153 (mtp) REVERT: D 59 ARG cc_start: 0.7491 (ttm170) cc_final: 0.7081 (mpp-170) REVERT: D 86 GLU cc_start: 0.6584 (tp30) cc_final: 0.6283 (tp30) REVERT: D 94 GLN cc_start: 0.8610 (tt0) cc_final: 0.8392 (tt0) REVERT: D 101 PHE cc_start: 0.8321 (m-80) cc_final: 0.8041 (m-10) REVERT: D 174 SER cc_start: 0.8948 (m) cc_final: 0.8552 (p) REVERT: E 10 SER cc_start: 0.7877 (m) cc_final: 0.7666 (t) REVERT: E 16 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7384 (mp0) REVERT: E 25 GLU cc_start: 0.8568 (tm-30) cc_final: 0.7889 (tm-30) REVERT: E 80 SER cc_start: 0.8722 (t) cc_final: 0.8480 (t) REVERT: E 123 LYS cc_start: 0.8054 (tptm) cc_final: 0.7471 (mttt) REVERT: E 147 LEU cc_start: 0.8801 (pp) cc_final: 0.8561 (tp) REVERT: E 168 ASP cc_start: 0.8160 (p0) cc_final: 0.7459 (t70) REVERT: E 171 ASP cc_start: 0.7772 (t70) cc_final: 0.7460 (t0) REVERT: E 188 MET cc_start: 0.8476 (mmm) cc_final: 0.8190 (mmm) REVERT: F 46 LYS cc_start: 0.7079 (mmtm) cc_final: 0.6218 (tmtt) REVERT: F 70 ARG cc_start: 0.8456 (ttp80) cc_final: 0.7590 (ttm-80) REVERT: F 82 TYR cc_start: 0.7888 (t80) cc_final: 0.7460 (t80) REVERT: F 93 GLU cc_start: 0.8608 (tm-30) cc_final: 0.8037 (mm-30) REVERT: F 97 GLU cc_start: 0.8685 (tt0) cc_final: 0.8292 (tt0) REVERT: F 144 LYS cc_start: 0.7771 (mmtm) cc_final: 0.7527 (mtpt) REVERT: F 145 VAL cc_start: 0.8056 (p) cc_final: 0.7741 (t) REVERT: G 8 VAL cc_start: 0.8654 (p) cc_final: 0.8393 (p) REVERT: G 21 GLN cc_start: 0.8152 (mm110) cc_final: 0.7842 (mm-40) REVERT: G 26 LYS cc_start: 0.6510 (tptp) cc_final: 0.5513 (ttpt) REVERT: G 50 THR cc_start: 0.7474 (p) cc_final: 0.7152 (p) REVERT: G 105 SER cc_start: 0.9116 (m) cc_final: 0.8476 (p) REVERT: G 127 GLN cc_start: 0.8259 (tp-100) cc_final: 0.7883 (tp-100) REVERT: G 171 LYS cc_start: 0.8270 (tttt) cc_final: 0.7585 (ttpt) REVERT: I 116 MET cc_start: 0.4637 (mmp) cc_final: 0.3382 (tmm) REVERT: H 15 LEU cc_start: 0.6307 (tt) cc_final: 0.6040 (mp) REVERT: H 17 ASP cc_start: 0.7522 (m-30) cc_final: 0.7296 (m-30) REVERT: J 2 LYS cc_start: 0.8354 (mmtt) cc_final: 0.8041 (ttpp) REVERT: J 35 ARG cc_start: 0.8417 (mmt90) cc_final: 0.7633 (mmt180) REVERT: J 58 ASN cc_start: 0.8799 (p0) cc_final: 0.8593 (p0) REVERT: J 86 GLN cc_start: 0.9143 (pt0) cc_final: 0.8894 (tt0) REVERT: J 90 GLU cc_start: 0.9352 (tt0) cc_final: 0.9066 (pm20) REVERT: J 91 GLU cc_start: 0.8602 (pm20) cc_final: 0.7957 (pm20) REVERT: K 40 LYS cc_start: 0.9064 (ttmm) cc_final: 0.8779 (mtpp) REVERT: L 7 SER cc_start: 0.8806 (m) cc_final: 0.8603 (p) REVERT: M 6 ARG cc_start: 0.8014 (ptt-90) cc_final: 0.7682 (tpp80) REVERT: M 17 ASN cc_start: 0.8705 (t0) cc_final: 0.8326 (t0) REVERT: M 20 LEU cc_start: 0.8449 (pp) cc_final: 0.8132 (mp) REVERT: M 53 MET cc_start: 0.8782 (mmm) cc_final: 0.8491 (mmm) REVERT: M 60 GLN cc_start: 0.8192 (mp10) cc_final: 0.7431 (pt0) REVERT: M 84 LYS cc_start: 0.8898 (mptt) cc_final: 0.8334 (tmtt) REVERT: M 88 ASN cc_start: 0.8482 (p0) cc_final: 0.7972 (m-40) REVERT: M 136 MET cc_start: 0.6953 (ptp) cc_final: 0.6024 (mtp) REVERT: N 74 GLU cc_start: 0.8377 (tm-30) cc_final: 0.8155 (tp30) REVERT: N 97 ILE cc_start: 0.8900 (mm) cc_final: 0.8515 (mm) REVERT: O 53 THR cc_start: 0.8611 (p) cc_final: 0.8237 (p) REVERT: O 55 GLU cc_start: 0.8042 (tp30) cc_final: 0.7659 (mm-30) REVERT: O 76 LYS cc_start: 0.8725 (mtmm) cc_final: 0.8200 (tmtt) REVERT: P 9 GLN cc_start: 0.8174 (pm20) cc_final: 0.7647 (mt0) REVERT: P 12 MET cc_start: 0.8506 (tpp) cc_final: 0.8132 (mmt) REVERT: P 13 LYS cc_start: 0.7126 (ptpt) cc_final: 0.6774 (ptpt) REVERT: P 110 LYS cc_start: 0.8791 (pttp) cc_final: 0.8479 (ttpt) REVERT: Q 24 TYR cc_start: 0.8653 (t80) cc_final: 0.8358 (t80) REVERT: Q 91 ARG cc_start: 0.8992 (mtt90) cc_final: 0.8611 (mtt90) REVERT: Q 101 ASP cc_start: 0.8508 (t70) cc_final: 0.8236 (t0) REVERT: R 1 MET cc_start: 0.7996 (tpp) cc_final: 0.7650 (tpp) REVERT: R 11 GLN cc_start: 0.9416 (mp10) cc_final: 0.9210 (mp10) REVERT: S 68 ASP cc_start: 0.8139 (p0) cc_final: 0.7790 (p0) REVERT: S 92 ARG cc_start: 0.8629 (ttm170) cc_final: 0.8412 (mtp180) REVERT: T 28 ASN cc_start: 0.7866 (t0) cc_final: 0.7501 (t0) REVERT: U 8 ASP cc_start: 0.8490 (m-30) cc_final: 0.8131 (m-30) REVERT: U 40 LEU cc_start: 0.8323 (OUTLIER) cc_final: 0.7652 (mm) REVERT: V 5 ASN cc_start: 0.7984 (m-40) cc_final: 0.7742 (m-40) REVERT: V 24 ASN cc_start: 0.8684 (t0) cc_final: 0.8359 (t0) REVERT: V 25 LYS cc_start: 0.8067 (mtmm) cc_final: 0.7521 (mmtt) REVERT: V 45 ASP cc_start: 0.8556 (p0) cc_final: 0.8097 (p0) REVERT: V 64 VAL cc_start: 0.8659 (t) cc_final: 0.8390 (t) REVERT: V 70 ILE cc_start: 0.8788 (mm) cc_final: 0.8365 (mm) REVERT: W 26 SER cc_start: 0.9187 (p) cc_final: 0.8922 (t) REVERT: Y 5 GLU cc_start: 0.6646 (mp0) cc_final: 0.6396 (mp0) REVERT: Y 15 ASN cc_start: 0.8138 (m-40) cc_final: 0.7860 (m110) REVERT: Y 20 ASN cc_start: 0.8902 (m110) cc_final: 0.8093 (m110) REVERT: Y 55 THR cc_start: 0.9446 (t) cc_final: 0.9232 (p) REVERT: Z 34 THR cc_start: 0.8552 (t) cc_final: 0.8346 (m) REVERT: Z 55 LYS cc_start: 0.8026 (ttpp) cc_final: 0.7816 (ttpp) REVERT: 0 11 LYS cc_start: 0.8870 (ttpp) cc_final: 0.8442 (tppt) REVERT: 0 30 ASP cc_start: 0.8482 (t0) cc_final: 0.8121 (t70) REVERT: 0 48 TYR cc_start: 0.9224 (t80) cc_final: 0.9001 (t80) REVERT: 0 52 LYS cc_start: 0.8484 (mtpp) cc_final: 0.8268 (mmtp) REVERT: 1 6 GLU cc_start: 0.8458 (tm-30) cc_final: 0.7732 (tm-30) REVERT: 1 7 LYS cc_start: 0.8147 (ptpt) cc_final: 0.7550 (pttt) REVERT: 2 1 MET cc_start: 0.7364 (mtp) cc_final: 0.7076 (mtp) REVERT: 2 3 ARG cc_start: 0.8344 (mmt180) cc_final: 0.8124 (tpp-160) REVERT: 2 26 ASN cc_start: 0.9166 (m110) cc_final: 0.8935 (m-40) REVERT: 3 5 THR cc_start: 0.9429 (m) cc_final: 0.9188 (p) REVERT: 4 3 VAL cc_start: 0.8876 (m) cc_final: 0.8325 (t) REVERT: 4 24 ARG cc_start: 0.8205 (mmt90) cc_final: 0.7696 (mmt90) REVERT: 6 22 MET cc_start: 0.7651 (mtm) cc_final: 0.6923 (ptt) outliers start: 37 outliers final: 7 residues processed: 2363 average time/residue: 1.5580 time to fit residues: 6193.1532 Evaluate side-chains 1702 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1691 time to evaluate : 6.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain m residue 43 LYS Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain R residue 38 VAL Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 925 optimal weight: 9.9990 chunk 830 optimal weight: 5.9990 chunk 460 optimal weight: 7.9990 chunk 283 optimal weight: 6.9990 chunk 560 optimal weight: 10.0000 chunk 443 optimal weight: 8.9990 chunk 859 optimal weight: 6.9990 chunk 332 optimal weight: 6.9990 chunk 522 optimal weight: 10.0000 chunk 639 optimal weight: 10.0000 chunk 995 optimal weight: 10.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 38 HIS b 93 HIS c 68 HIS d 39 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 85 GLN h 17 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 15 HIS ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN k 23 HIS ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 79 ASN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 51 GLN r 53 GLN s 51 HIS s 56 HIS ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN z 61 HIS z 224 GLN z 275 HIS z 420 GLN z 491 GLN ** z 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN C 238 ASN D 36 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 46 GLN ** E 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 HIS G 138 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN K 13 ASN K 29 HIS L 54 GLN O 100 HIS ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN R 18 GLN S 7 HIS V 12 GLN V 78 GLN V 88 HIS W 72 ASN ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 22 ASN X 35 HIS 1 18 HIS ** 6 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.1701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 166039 Z= 0.312 Angle : 0.759 24.261 247922 Z= 0.401 Chirality : 0.039 0.510 31486 Planarity : 0.007 0.130 13694 Dihedral : 23.068 179.903 81802 Min Nonbonded Distance : 1.797 Molprobity Statistics. All-atom Clashscore : 13.61 Ramachandran Plot: Outliers : 0.54 % Allowed : 6.19 % Favored : 93.28 % Rotamer: Outliers : 6.12 % Allowed : 15.10 % Favored : 78.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -2.79 (0.09), residues: 6336 helix: -1.85 (0.10), residues: 2036 sheet: -1.42 (0.14), residues: 1141 loop : -1.97 (0.10), residues: 3159 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP z 355 HIS 0.009 0.002 HIS F 4 PHE 0.027 0.002 PHE F 121 TYR 0.032 0.002 TYR z 352 ARG 0.010 0.001 ARG t 23 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2114 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1794 time to evaluate : 8.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 8 MET cc_start: 0.5608 (tpp) cc_final: 0.5261 (tpt) REVERT: b 131 LYS cc_start: 0.7387 (mmtt) cc_final: 0.7132 (tttt) REVERT: b 212 TYR cc_start: 0.7829 (m-10) cc_final: 0.7227 (m-80) REVERT: c 56 ILE cc_start: 0.9105 (OUTLIER) cc_final: 0.8875 (pt) REVERT: c 130 ARG cc_start: 0.8536 (tpp80) cc_final: 0.8253 (mmt90) REVERT: c 182 ASP cc_start: 0.8602 (t0) cc_final: 0.8304 (t0) REVERT: c 192 TYR cc_start: 0.8554 (m-80) cc_final: 0.8310 (m-80) REVERT: d 43 ARG cc_start: 0.7154 (ppt-90) cc_final: 0.6149 (tpt90) REVERT: d 64 TYR cc_start: 0.8524 (m-80) cc_final: 0.8239 (m-80) REVERT: d 102 TYR cc_start: 0.8605 (t80) cc_final: 0.8347 (t80) REVERT: d 144 ILE cc_start: 0.8598 (pt) cc_final: 0.8393 (pt) REVERT: d 150 LYS cc_start: 0.7903 (mtmm) cc_final: 0.7267 (tptp) REVERT: d 162 GLU cc_start: 0.7622 (tt0) cc_final: 0.7368 (tt0) REVERT: e 60 GLN cc_start: 0.8928 (tp-100) cc_final: 0.8573 (tp40) REVERT: e 65 LYS cc_start: 0.8837 (pttt) cc_final: 0.8375 (ptpp) REVERT: e 92 ARG cc_start: 0.8810 (mtp180) cc_final: 0.8600 (mmm-85) REVERT: f 1 MET cc_start: 0.6759 (ttp) cc_final: 0.6250 (tpp) REVERT: f 41 ASP cc_start: 0.8383 (m-30) cc_final: 0.8033 (t0) REVERT: f 49 TYR cc_start: 0.9206 (p90) cc_final: 0.8817 (p90) REVERT: g 20 GLU cc_start: 0.8035 (mm-30) cc_final: 0.6851 (mt-10) REVERT: g 85 GLN cc_start: 0.8307 (OUTLIER) cc_final: 0.7548 (mp-120) REVERT: g 130 LYS cc_start: 0.7751 (mmtt) cc_final: 0.7337 (mttp) REVERT: g 145 GLU cc_start: 0.8492 (tp30) cc_final: 0.7725 (pt0) REVERT: h 14 ARG cc_start: 0.8935 (ptt-90) cc_final: 0.8439 (ptt180) REVERT: h 15 ASN cc_start: 0.8653 (t160) cc_final: 0.8371 (m-40) REVERT: h 46 GLU cc_start: 0.8653 (tp30) cc_final: 0.8413 (tp30) REVERT: h 68 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8117 (mmtm) REVERT: h 75 GLN cc_start: 0.7998 (tt0) cc_final: 0.7562 (tm-30) REVERT: h 87 ARG cc_start: 0.8466 (mtm110) cc_final: 0.8032 (mtm180) REVERT: i 11 ARG cc_start: 0.8553 (ttt-90) cc_final: 0.8345 (ttt90) REVERT: i 53 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8997 (mt) REVERT: i 96 GLU cc_start: 0.8584 (mp0) cc_final: 0.8356 (mp0) REVERT: j 7 ARG cc_start: 0.6226 (mtt90) cc_final: 0.5869 (mtm-85) REVERT: j 15 HIS cc_start: 0.8447 (p-80) cc_final: 0.7888 (p-80) REVERT: j 18 ILE cc_start: 0.8867 (tp) cc_final: 0.8517 (tp) REVERT: j 28 THR cc_start: 0.6536 (t) cc_final: 0.6331 (t) REVERT: j 45 ARG cc_start: 0.7937 (ttt-90) cc_final: 0.7513 (ttt90) REVERT: j 58 ASN cc_start: 0.7951 (p0) cc_final: 0.7651 (p0) REVERT: j 85 ASP cc_start: 0.8443 (t70) cc_final: 0.8119 (t0) REVERT: k 37 GLN cc_start: 0.8670 (pt0) cc_final: 0.8165 (mp10) REVERT: k 49 SER cc_start: 0.8598 (OUTLIER) cc_final: 0.8341 (t) REVERT: k 97 ARG cc_start: 0.7659 (mtt-85) cc_final: 0.7392 (mmt90) REVERT: l 30 ARG cc_start: 0.8951 (ppt90) cc_final: 0.8723 (tmm160) REVERT: l 61 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8788 (mm-30) REVERT: m 2 ARG cc_start: 0.7953 (mmm160) cc_final: 0.7749 (mmm160) REVERT: m 68 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8250 (mt) REVERT: m 69 ARG cc_start: 0.8604 (mtp180) cc_final: 0.8197 (mtt90) REVERT: n 45 LEU cc_start: 0.8586 (OUTLIER) cc_final: 0.8272 (mt) REVERT: n 89 ARG cc_start: 0.8978 (ttm110) cc_final: 0.8702 (mtm110) REVERT: o 9 LYS cc_start: 0.8565 (ttmm) cc_final: 0.8301 (ttmm) REVERT: o 13 GLU cc_start: 0.7730 (mp0) cc_final: 0.6971 (mp0) REVERT: o 37 HIS cc_start: 0.8255 (t-170) cc_final: 0.7750 (t70) REVERT: o 39 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7698 (pm20) REVERT: o 87 ARG cc_start: 0.7332 (tpt90) cc_final: 0.6988 (mmm-85) REVERT: p 79 ASN cc_start: 0.7626 (m110) cc_final: 0.7285 (m110) REVERT: q 4 ILE cc_start: 0.8804 (mm) cc_final: 0.8585 (mm) REVERT: q 18 LYS cc_start: 0.8415 (ttmt) cc_final: 0.8183 (ttmt) REVERT: q 22 VAL cc_start: 0.8878 (t) cc_final: 0.8352 (p) REVERT: q 47 ASP cc_start: 0.7604 (p0) cc_final: 0.7378 (p0) REVERT: q 72 TRP cc_start: 0.8875 (m100) cc_final: 0.8672 (m100) REVERT: q 76 ARG cc_start: 0.7540 (ttp80) cc_final: 0.7187 (mmp80) REVERT: r 47 ARG cc_start: 0.8121 (mmt-90) cc_final: 0.7669 (mmm-85) REVERT: r 50 TYR cc_start: 0.8977 (m-80) cc_final: 0.8629 (m-80) REVERT: s 28 LYS cc_start: 0.8078 (mtmm) cc_final: 0.7266 (tttp) REVERT: s 36 ARG cc_start: 0.8889 (ttp-110) cc_final: 0.8596 (mtp-110) REVERT: s 62 THR cc_start: 0.7378 (p) cc_final: 0.7157 (p) REVERT: s 68 HIS cc_start: 0.8830 (m-70) cc_final: 0.8493 (m170) REVERT: t 14 GLU cc_start: 0.8878 (pt0) cc_final: 0.8461 (tt0) REVERT: z 106 MET cc_start: 0.6086 (mtp) cc_final: 0.5795 (ttm) REVERT: z 124 GLU cc_start: 0.8505 (tt0) cc_final: 0.7829 (tp30) REVERT: z 314 TRP cc_start: 0.8514 (m-90) cc_final: 0.8307 (m-90) REVERT: z 325 ASP cc_start: 0.8024 (t0) cc_final: 0.7630 (t0) REVERT: z 355 TRP cc_start: 0.8168 (m100) cc_final: 0.7591 (m100) REVERT: z 359 LEU cc_start: 0.8493 (mt) cc_final: 0.8140 (mt) REVERT: z 399 GLN cc_start: 0.6651 (tp-100) cc_final: 0.6084 (pt0) REVERT: z 508 TRP cc_start: 0.3794 (m100) cc_final: 0.3569 (m-10) REVERT: z 523 MET cc_start: 0.6444 (mmm) cc_final: 0.6048 (mmp) REVERT: C 99 GLU cc_start: 0.8176 (tt0) cc_final: 0.7702 (tt0) REVERT: C 114 GLN cc_start: 0.8273 (mp10) cc_final: 0.8063 (mp10) REVERT: C 116 GLN cc_start: 0.8025 (pt0) cc_final: 0.7609 (pt0) REVERT: C 268 ARG cc_start: 0.8113 (tpt90) cc_final: 0.7795 (tpp-160) REVERT: D 59 ARG cc_start: 0.7734 (ttm170) cc_final: 0.7465 (mpp-170) REVERT: D 89 GLU cc_start: 0.7845 (mp0) cc_final: 0.7613 (mp0) REVERT: D 94 GLN cc_start: 0.8723 (tt0) cc_final: 0.8418 (tt0) REVERT: D 154 LYS cc_start: 0.8463 (pttt) cc_final: 0.8224 (pttt) REVERT: E 16 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7421 (mp0) REVERT: E 115 GLN cc_start: 0.8430 (mp10) cc_final: 0.8214 (mt0) REVERT: E 123 LYS cc_start: 0.8066 (tptm) cc_final: 0.7488 (mttt) REVERT: E 130 LYS cc_start: 0.8525 (mmmt) cc_final: 0.8302 (mmmt) REVERT: E 148 ILE cc_start: 0.8880 (OUTLIER) cc_final: 0.8607 (mm) REVERT: E 171 ASP cc_start: 0.7703 (t70) cc_final: 0.7278 (t0) REVERT: F 35 LEU cc_start: 0.8299 (mp) cc_final: 0.8059 (mt) REVERT: F 93 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8028 (mm-30) REVERT: F 99 PHE cc_start: 0.9008 (t80) cc_final: 0.8737 (t80) REVERT: F 144 LYS cc_start: 0.7591 (mmtm) cc_final: 0.7303 (mtpt) REVERT: F 145 VAL cc_start: 0.7948 (p) cc_final: 0.7505 (t) REVERT: F 174 PHE cc_start: 0.7628 (OUTLIER) cc_final: 0.7329 (m-80) REVERT: G 72 ASN cc_start: 0.9240 (t0) cc_final: 0.8678 (m-40) REVERT: G 105 SER cc_start: 0.9035 (m) cc_final: 0.8512 (p) REVERT: G 127 GLN cc_start: 0.8326 (tp-100) cc_final: 0.7779 (tp-100) REVERT: I 116 MET cc_start: 0.4948 (mmp) cc_final: 0.3573 (tmm) REVERT: I 124 MET cc_start: 0.1237 (ptt) cc_final: 0.0989 (ptt) REVERT: H 17 ASP cc_start: 0.7554 (m-30) cc_final: 0.7312 (m-30) REVERT: J 1 MET cc_start: 0.7554 (tpt) cc_final: 0.7122 (tpp) REVERT: J 2 LYS cc_start: 0.8525 (mmtt) cc_final: 0.8270 (ttpp) REVERT: J 80 HIS cc_start: 0.8150 (t-90) cc_final: 0.7894 (t-90) REVERT: J 90 GLU cc_start: 0.9244 (tt0) cc_final: 0.8979 (pm20) REVERT: K 2 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9172 (mp) REVERT: L 21 ARG cc_start: 0.8902 (mpt180) cc_final: 0.8689 (mpt180) REVERT: M 6 ARG cc_start: 0.8129 (ptt-90) cc_final: 0.7611 (tpp80) REVERT: M 17 ASN cc_start: 0.8732 (t0) cc_final: 0.8289 (t0) REVERT: M 20 LEU cc_start: 0.8408 (pp) cc_final: 0.8161 (mp) REVERT: M 28 PHE cc_start: 0.8690 (m-80) cc_final: 0.8170 (m-80) REVERT: M 110 GLU cc_start: 0.8536 (tm-30) cc_final: 0.8188 (tm-30) REVERT: M 136 MET cc_start: 0.6968 (ptp) cc_final: 0.5945 (mmm) REVERT: N 74 GLU cc_start: 0.8311 (tm-30) cc_final: 0.8069 (tp30) REVERT: N 80 PHE cc_start: 0.8838 (m-80) cc_final: 0.8592 (m-10) REVERT: O 76 LYS cc_start: 0.8636 (mtmm) cc_final: 0.8041 (tmtt) REVERT: P 9 GLN cc_start: 0.7864 (pm20) cc_final: 0.7595 (mt0) REVERT: P 110 LYS cc_start: 0.8662 (pttp) cc_final: 0.8344 (ttmt) REVERT: Q 101 ASP cc_start: 0.8406 (t70) cc_final: 0.7926 (t0) REVERT: S 8 ARG cc_start: 0.9076 (mtp180) cc_final: 0.8842 (mtp85) REVERT: S 59 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8576 (mm-30) REVERT: S 92 ARG cc_start: 0.8218 (ttm170) cc_final: 0.8015 (mtp180) REVERT: T 28 ASN cc_start: 0.7741 (t0) cc_final: 0.7507 (t0) REVERT: T 54 GLU cc_start: 0.8475 (pm20) cc_final: 0.8255 (pm20) REVERT: T 76 ARG cc_start: 0.8543 (tpt170) cc_final: 0.8184 (ttp-170) REVERT: U 8 ASP cc_start: 0.8705 (m-30) cc_final: 0.8294 (m-30) REVERT: U 39 ASN cc_start: 0.8336 (OUTLIER) cc_final: 0.7781 (p0) REVERT: U 102 ILE cc_start: 0.6937 (mp) cc_final: 0.6522 (tt) REVERT: V 1 MET cc_start: 0.4374 (OUTLIER) cc_final: 0.2863 (mpp) REVERT: V 9 ARG cc_start: 0.7886 (mtp180) cc_final: 0.7369 (mtp180) REVERT: V 24 ASN cc_start: 0.8326 (t0) cc_final: 0.8106 (t0) REVERT: V 25 LYS cc_start: 0.7602 (mtmm) cc_final: 0.7319 (mmmt) REVERT: W 26 SER cc_start: 0.9232 (p) cc_final: 0.8988 (t) REVERT: Y 5 GLU cc_start: 0.6660 (mp0) cc_final: 0.6288 (mp0) REVERT: Y 11 VAL cc_start: 0.8141 (t) cc_final: 0.7935 (p) REVERT: Y 15 ASN cc_start: 0.8050 (m-40) cc_final: 0.7760 (m110) REVERT: Y 55 THR cc_start: 0.9276 (t) cc_final: 0.8882 (t) REVERT: 0 11 LYS cc_start: 0.8752 (ttpp) cc_final: 0.8268 (tppt) REVERT: 0 48 TYR cc_start: 0.9277 (t80) cc_final: 0.8966 (t80) REVERT: 2 1 MET cc_start: 0.7413 (mtp) cc_final: 0.7115 (mtp) REVERT: 2 3 ARG cc_start: 0.8340 (mmt180) cc_final: 0.8061 (tpp-160) REVERT: 3 5 THR cc_start: 0.9409 (m) cc_final: 0.9163 (p) REVERT: 3 14 LYS cc_start: 0.8220 (ttpp) cc_final: 0.7657 (mmtp) REVERT: 6 22 MET cc_start: 0.7831 (mtm) cc_final: 0.7254 (ptt) REVERT: 6 35 ASP cc_start: 0.7861 (OUTLIER) cc_final: 0.7643 (p0) outliers start: 320 outliers final: 205 residues processed: 1927 average time/residue: 1.4141 time to fit residues: 4704.4879 Evaluate side-chains 1855 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1637 time to evaluate : 6.672 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 119 GLN Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 9 LYS Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 194 ILE Chi-restraints excluded: chain d residue 200 VAL Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 115 GLU Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 22 ILE Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 53 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 43 LEU Chi-restraints excluded: chain q residue 54 ILE Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 33 LYS Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 276 THR Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 445 LEU Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 176 ASP Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 103 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 2 ILE Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 106 ASP Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain Q residue 16 ILE Chi-restraints excluded: chain Q residue 18 LYS Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain R residue 38 VAL Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 30 MET Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 553 optimal weight: 50.0000 chunk 308 optimal weight: 7.9990 chunk 828 optimal weight: 0.2980 chunk 677 optimal weight: 50.0000 chunk 274 optimal weight: 9.9990 chunk 997 optimal weight: 0.6980 chunk 1077 optimal weight: 2.9990 chunk 887 optimal weight: 20.0000 chunk 988 optimal weight: 2.9990 chunk 339 optimal weight: 30.0000 chunk 799 optimal weight: 2.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 122 GLN ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 17 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 35 GLN ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 70 HIS j 99 GLN l 4 ASN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 HIS ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 100 GLN z 330 ASN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** E 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 21 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN O 104 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 72 ASN X 22 ASN 0 5 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.2249 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.157 166039 Z= 0.152 Angle : 0.647 21.992 247922 Z= 0.349 Chirality : 0.034 0.453 31486 Planarity : 0.006 0.124 13694 Dihedral : 22.968 178.733 81789 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 12.15 Ramachandran Plot: Outliers : 0.44 % Allowed : 6.49 % Favored : 93.07 % Rotamer: Outliers : 5.73 % Allowed : 18.69 % Favored : 75.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.02 (0.10), residues: 6336 helix: -1.01 (0.11), residues: 2048 sheet: -1.06 (0.14), residues: 1149 loop : -1.62 (0.10), residues: 3139 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP q 72 HIS 0.040 0.001 HIS V 88 PHE 0.024 0.002 PHE c 129 TYR 0.023 0.002 TYR z 352 ARG 0.008 0.001 ARG Q 91 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2069 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1769 time to evaluate : 6.484 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 8 MET cc_start: 0.5469 (tpp) cc_final: 0.5070 (tpt) REVERT: b 108 GLN cc_start: 0.8838 (OUTLIER) cc_final: 0.8011 (mt0) REVERT: b 131 LYS cc_start: 0.7350 (mmtt) cc_final: 0.7149 (tttp) REVERT: b 153 MET cc_start: 0.6530 (OUTLIER) cc_final: 0.6317 (ptm) REVERT: b 191 ASP cc_start: 0.7492 (m-30) cc_final: 0.7071 (t0) REVERT: b 212 TYR cc_start: 0.8246 (m-10) cc_final: 0.7564 (m-80) REVERT: c 130 ARG cc_start: 0.8497 (tpp80) cc_final: 0.8251 (mmt90) REVERT: c 182 ASP cc_start: 0.8512 (t0) cc_final: 0.8236 (t0) REVERT: d 43 ARG cc_start: 0.7195 (ppt-90) cc_final: 0.6131 (tpt90) REVERT: d 102 TYR cc_start: 0.8631 (t80) cc_final: 0.8413 (t80) REVERT: d 177 MET cc_start: 0.6090 (mtm) cc_final: 0.5874 (mtt) REVERT: d 195 ASN cc_start: 0.7755 (t0) cc_final: 0.6951 (t0) REVERT: e 60 GLN cc_start: 0.8783 (tp-100) cc_final: 0.8364 (tp40) REVERT: e 144 GLU cc_start: 0.9145 (tt0) cc_final: 0.8840 (mt-10) REVERT: f 16 GLU cc_start: 0.8411 (mt-10) cc_final: 0.7390 (mp0) REVERT: f 23 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.7824 (tm-30) REVERT: f 41 ASP cc_start: 0.8162 (m-30) cc_final: 0.7838 (t0) REVERT: g 20 GLU cc_start: 0.7987 (mm-30) cc_final: 0.6858 (mt-10) REVERT: g 85 GLN cc_start: 0.8187 (OUTLIER) cc_final: 0.7589 (mm110) REVERT: g 115 MET cc_start: 0.8935 (tpt) cc_final: 0.8703 (tpp) REVERT: g 145 GLU cc_start: 0.8410 (tp30) cc_final: 0.7656 (pt0) REVERT: h 14 ARG cc_start: 0.8776 (ptt-90) cc_final: 0.8533 (ptt180) REVERT: h 15 ASN cc_start: 0.8567 (t160) cc_final: 0.8283 (m-40) REVERT: h 46 GLU cc_start: 0.8741 (tp30) cc_final: 0.8393 (tp30) REVERT: h 65 PHE cc_start: 0.8368 (t80) cc_final: 0.7981 (t80) REVERT: h 68 LYS cc_start: 0.8331 (mtpt) cc_final: 0.7875 (mmtm) REVERT: h 75 GLN cc_start: 0.8010 (tt0) cc_final: 0.7503 (tm-30) REVERT: h 87 ARG cc_start: 0.8484 (mtm110) cc_final: 0.8130 (mtt90) REVERT: h 113 ARG cc_start: 0.8556 (ttp80) cc_final: 0.7990 (ttp80) REVERT: h 117 GLN cc_start: 0.7950 (OUTLIER) cc_final: 0.7217 (mp10) REVERT: i 53 LEU cc_start: 0.9216 (mm) cc_final: 0.8995 (mt) REVERT: i 56 MET cc_start: 0.7146 (ttm) cc_final: 0.6929 (ttm) REVERT: i 93 LEU cc_start: 0.8729 (tt) cc_final: 0.8043 (mt) REVERT: i 96 GLU cc_start: 0.8552 (mp0) cc_final: 0.8313 (mp0) REVERT: i 102 PHE cc_start: 0.7796 (m-80) cc_final: 0.7416 (m-80) REVERT: j 7 ARG cc_start: 0.6014 (mtt90) cc_final: 0.5708 (mtm-85) REVERT: j 15 HIS cc_start: 0.8427 (p-80) cc_final: 0.7818 (p-80) REVERT: j 18 ILE cc_start: 0.8745 (OUTLIER) cc_final: 0.8499 (tp) REVERT: j 45 ARG cc_start: 0.7787 (ttt-90) cc_final: 0.7284 (ttt90) REVERT: j 48 ARG cc_start: 0.8235 (mtt-85) cc_final: 0.7874 (mmm-85) REVERT: j 58 ASN cc_start: 0.7762 (p0) cc_final: 0.7496 (p0) REVERT: j 68 ARG cc_start: 0.8062 (ttm110) cc_final: 0.7853 (mtp180) REVERT: j 85 ASP cc_start: 0.8390 (t70) cc_final: 0.8115 (t0) REVERT: k 37 GLN cc_start: 0.8659 (pt0) cc_final: 0.8009 (mp10) REVERT: k 97 ARG cc_start: 0.7849 (mtt-85) cc_final: 0.7621 (mmt90) REVERT: k 105 ARG cc_start: 0.7324 (ttp80) cc_final: 0.6927 (ttp80) REVERT: l 56 LEU cc_start: 0.8993 (mt) cc_final: 0.8761 (mp) REVERT: m 2 ARG cc_start: 0.7917 (mmm160) cc_final: 0.7675 (mmm160) REVERT: m 67 ASP cc_start: 0.8369 (OUTLIER) cc_final: 0.7809 (p0) REVERT: m 68 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8147 (mt) REVERT: m 69 ARG cc_start: 0.8590 (mtp180) cc_final: 0.8108 (mtt90) REVERT: n 89 ARG cc_start: 0.8932 (ttm110) cc_final: 0.8667 (mtm-85) REVERT: o 13 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7244 (mp0) REVERT: o 25 GLU cc_start: 0.8427 (OUTLIER) cc_final: 0.8153 (mp0) REVERT: o 37 HIS cc_start: 0.8127 (t-170) cc_final: 0.7511 (t-170) REVERT: o 39 GLN cc_start: 0.8122 (OUTLIER) cc_final: 0.7752 (pm20) REVERT: o 76 ARG cc_start: 0.8535 (mtm110) cc_final: 0.8263 (mtm110) REVERT: p 79 ASN cc_start: 0.7832 (m110) cc_final: 0.7413 (m110) REVERT: q 4 ILE cc_start: 0.8784 (mm) cc_final: 0.8573 (mm) REVERT: q 8 GLN cc_start: 0.8165 (mm110) cc_final: 0.7846 (mm110) REVERT: q 18 LYS cc_start: 0.8430 (ttmt) cc_final: 0.8054 (ttpt) REVERT: q 22 VAL cc_start: 0.8845 (t) cc_final: 0.8394 (p) REVERT: q 75 VAL cc_start: 0.7485 (OUTLIER) cc_final: 0.7169 (m) REVERT: q 76 ARG cc_start: 0.7426 (ttp80) cc_final: 0.7110 (mmp80) REVERT: r 29 LYS cc_start: 0.8923 (mtmm) cc_final: 0.8700 (mtpt) REVERT: r 47 ARG cc_start: 0.8032 (mmt-90) cc_final: 0.7598 (mmm160) REVERT: s 28 LYS cc_start: 0.8069 (mtmm) cc_final: 0.7183 (tttp) REVERT: s 36 ARG cc_start: 0.8860 (ttp-110) cc_final: 0.8590 (mtp-110) REVERT: s 68 HIS cc_start: 0.8818 (m-70) cc_final: 0.8497 (m170) REVERT: u 30 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7752 (pm20) REVERT: z 30 GLU cc_start: 0.8263 (pt0) cc_final: 0.7915 (tm-30) REVERT: z 124 GLU cc_start: 0.8194 (tt0) cc_final: 0.7559 (tp30) REVERT: z 314 TRP cc_start: 0.8500 (m-90) cc_final: 0.8099 (m-90) REVERT: z 355 TRP cc_start: 0.8137 (m100) cc_final: 0.7506 (m100) REVERT: z 359 LEU cc_start: 0.8499 (mt) cc_final: 0.7921 (mt) REVERT: z 399 GLN cc_start: 0.6175 (tp-100) cc_final: 0.5908 (mm-40) REVERT: z 463 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8526 (mt-10) REVERT: z 508 TRP cc_start: 0.4170 (m100) cc_final: 0.3923 (m100) REVERT: z 523 MET cc_start: 0.6347 (mmm) cc_final: 0.6060 (mmm) REVERT: z 602 ASP cc_start: 0.4444 (m-30) cc_final: 0.4181 (p0) REVERT: C 99 GLU cc_start: 0.8057 (tt0) cc_final: 0.7659 (tt0) REVERT: C 116 GLN cc_start: 0.7916 (pt0) cc_final: 0.7489 (pt0) REVERT: C 268 ARG cc_start: 0.8012 (tpt90) cc_final: 0.7506 (mmt-90) REVERT: D 40 LEU cc_start: 0.8053 (mm) cc_final: 0.7832 (mm) REVERT: D 86 GLU cc_start: 0.6366 (tp30) cc_final: 0.5972 (tp30) REVERT: D 94 GLN cc_start: 0.8758 (tt0) cc_final: 0.8490 (tt0) REVERT: D 174 SER cc_start: 0.8842 (m) cc_final: 0.8224 (p) REVERT: E 1 MET cc_start: 0.6205 (ttp) cc_final: 0.5207 (ttp) REVERT: E 16 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7328 (mp0) REVERT: E 115 GLN cc_start: 0.8467 (mp10) cc_final: 0.8198 (mt0) REVERT: E 123 LYS cc_start: 0.8068 (tptm) cc_final: 0.7535 (mttt) REVERT: E 130 LYS cc_start: 0.8436 (mmmt) cc_final: 0.8165 (mmmt) REVERT: E 139 LYS cc_start: 0.8032 (tppt) cc_final: 0.7625 (mtpt) REVERT: E 145 ASP cc_start: 0.8389 (p0) cc_final: 0.8092 (p0) REVERT: E 171 ASP cc_start: 0.7504 (t70) cc_final: 0.7160 (t0) REVERT: F 36 ASN cc_start: 0.8397 (t0) cc_final: 0.8107 (t0) REVERT: F 41 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6635 (mm-30) REVERT: F 82 TYR cc_start: 0.7350 (t80) cc_final: 0.7129 (t80) REVERT: F 93 GLU cc_start: 0.8668 (tm-30) cc_final: 0.8183 (mp0) REVERT: F 144 LYS cc_start: 0.7571 (mmtm) cc_final: 0.7202 (mtpt) REVERT: F 145 VAL cc_start: 0.7572 (p) cc_final: 0.7050 (t) REVERT: F 164 GLU cc_start: 0.7159 (mm-30) cc_final: 0.6909 (mm-30) REVERT: F 174 PHE cc_start: 0.7537 (OUTLIER) cc_final: 0.7191 (m-10) REVERT: G 72 ASN cc_start: 0.9104 (t0) cc_final: 0.8572 (m-40) REVERT: G 105 SER cc_start: 0.9065 (m) cc_final: 0.8679 (p) REVERT: G 127 GLN cc_start: 0.8315 (tp-100) cc_final: 0.7756 (tp-100) REVERT: I 116 MET cc_start: 0.4927 (mmp) cc_final: 0.3574 (tmm) REVERT: I 124 MET cc_start: 0.1780 (ptt) cc_final: 0.1346 (ptt) REVERT: H 17 ASP cc_start: 0.7462 (m-30) cc_final: 0.7216 (m-30) REVERT: J 1 MET cc_start: 0.7727 (tpt) cc_final: 0.7515 (tpp) REVERT: J 90 GLU cc_start: 0.9160 (tt0) cc_final: 0.8922 (pm20) REVERT: J 141 ASP cc_start: 0.6788 (p0) cc_final: 0.6564 (p0) REVERT: K 2 ILE cc_start: 0.9388 (OUTLIER) cc_final: 0.9150 (mp) REVERT: K 40 LYS cc_start: 0.9092 (ttmm) cc_final: 0.8784 (mtpp) REVERT: M 6 ARG cc_start: 0.7975 (ptt-90) cc_final: 0.7597 (ttp80) REVERT: M 17 ASN cc_start: 0.8754 (t0) cc_final: 0.8244 (t0) REVERT: M 60 GLN cc_start: 0.8371 (mp10) cc_final: 0.7407 (pt0) REVERT: M 75 GLU cc_start: 0.9122 (pm20) cc_final: 0.8815 (pm20) REVERT: M 110 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8262 (tm-30) REVERT: M 136 MET cc_start: 0.6788 (ptp) cc_final: 0.5873 (mmm) REVERT: O 15 ARG cc_start: 0.7344 (OUTLIER) cc_final: 0.6734 (ttt180) REVERT: O 56 LYS cc_start: 0.7190 (tppt) cc_final: 0.6918 (tptt) REVERT: O 76 LYS cc_start: 0.8464 (mtmm) cc_final: 0.7865 (tmtt) REVERT: P 9 GLN cc_start: 0.7946 (pm20) cc_final: 0.7605 (mt0) REVERT: P 110 LYS cc_start: 0.8574 (pttp) cc_final: 0.8242 (ttmt) REVERT: Q 31 TYR cc_start: 0.8427 (t80) cc_final: 0.8224 (t80) REVERT: Q 101 ASP cc_start: 0.8358 (t70) cc_final: 0.7948 (t0) REVERT: Q 105 PHE cc_start: 0.8886 (t80) cc_final: 0.8679 (t80) REVERT: R 1 MET cc_start: 0.7469 (tpp) cc_final: 0.7120 (tpp) REVERT: S 8 ARG cc_start: 0.9058 (mtp180) cc_final: 0.8854 (mtp85) REVERT: S 59 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8618 (tt0) REVERT: S 62 ASP cc_start: 0.8311 (m-30) cc_final: 0.8080 (m-30) REVERT: S 88 ARG cc_start: 0.9057 (mmm-85) cc_final: 0.8850 (mmm-85) REVERT: T 8 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.7937 (pp) REVERT: T 54 GLU cc_start: 0.8556 (pm20) cc_final: 0.8269 (pm20) REVERT: T 80 TRP cc_start: 0.9042 (p-90) cc_final: 0.8566 (p-90) REVERT: U 102 ILE cc_start: 0.6769 (mp) cc_final: 0.6331 (tt) REVERT: V 1 MET cc_start: 0.4339 (OUTLIER) cc_final: 0.2871 (mpp) REVERT: V 9 ARG cc_start: 0.7769 (mtp180) cc_final: 0.7206 (mtp180) REVERT: V 49 ASN cc_start: 0.8473 (p0) cc_final: 0.7967 (m110) REVERT: W 10 ARG cc_start: 0.7451 (ptt-90) cc_final: 0.7016 (ptt-90) REVERT: X 13 THR cc_start: 0.8961 (p) cc_final: 0.8598 (t) REVERT: X 17 ARG cc_start: 0.8794 (mmt180) cc_final: 0.8499 (mmt180) REVERT: X 42 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7889 (mm-30) REVERT: Y 2 LYS cc_start: 0.7852 (ttpp) cc_final: 0.7296 (ttpp) REVERT: Y 11 VAL cc_start: 0.8065 (t) cc_final: 0.7740 (p) REVERT: Y 15 ASN cc_start: 0.8050 (m-40) cc_final: 0.7739 (m110) REVERT: 0 11 LYS cc_start: 0.8626 (ttpp) cc_final: 0.8205 (tppt) REVERT: 0 54 ILE cc_start: 0.8123 (OUTLIER) cc_final: 0.7909 (pp) REVERT: 1 39 ASP cc_start: 0.8090 (t0) cc_final: 0.7878 (t0) REVERT: 2 1 MET cc_start: 0.7449 (mtp) cc_final: 0.7141 (mtp) REVERT: 2 29 GLN cc_start: 0.8593 (OUTLIER) cc_final: 0.8375 (pm20) REVERT: 3 14 LYS cc_start: 0.8161 (ttpp) cc_final: 0.7604 (mmtp) REVERT: 6 22 MET cc_start: 0.7813 (mtm) cc_final: 0.7272 (ptt) REVERT: 6 35 ASP cc_start: 0.7880 (OUTLIER) cc_final: 0.7674 (p0) outliers start: 300 outliers final: 180 residues processed: 1892 average time/residue: 1.3548 time to fit residues: 4412.0727 Evaluate side-chains 1818 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1616 time to evaluate : 6.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 67 LEU Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 45 ILE Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 57 SER Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 28 GLN Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 30 GLU Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 79 LEU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 41 GLU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 76 ILE Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 2 ILE Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 2 ARG 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 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 15 ARG Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 2 residue 15 SER Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 985 optimal weight: 9.9990 chunk 749 optimal weight: 20.0000 chunk 517 optimal weight: 10.0000 chunk 110 optimal weight: 20.0000 chunk 475 optimal weight: 10.0000 chunk 669 optimal weight: 10.0000 chunk 1000 optimal weight: 10.0000 chunk 1059 optimal weight: 9.9990 chunk 522 optimal weight: 10.0000 chunk 948 optimal weight: 9.9990 chunk 285 optimal weight: 0.5980 overall best weight: 8.1190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 122 GLN ** d 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 100 ASN l 28 GLN ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 GLN o 61 GLN p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** E 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 110 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN K 29 HIS ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 ASN Q 36 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 GLN V 88 HIS W 46 ASN W 72 ASN ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.121 166039 Z= 0.340 Angle : 0.720 21.999 247922 Z= 0.380 Chirality : 0.039 0.467 31486 Planarity : 0.007 0.131 13694 Dihedral : 22.924 179.998 81786 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.41 % Allowed : 7.53 % Favored : 92.06 % Rotamer: Outliers : 7.66 % Allowed : 18.73 % Favored : 73.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -1.99 (0.10), residues: 6336 helix: -0.82 (0.11), residues: 2064 sheet: -1.05 (0.15), residues: 1137 loop : -1.72 (0.10), residues: 3135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP b 103 HIS 0.011 0.002 HIS z 77 PHE 0.023 0.002 PHE K 112 TYR 0.026 0.002 TYR O 36 ARG 0.007 0.001 ARG p 14 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1996 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 1595 time to evaluate : 6.806 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 108 GLN cc_start: 0.8884 (OUTLIER) cc_final: 0.7914 (mp10) REVERT: b 131 LYS cc_start: 0.7535 (mmtt) cc_final: 0.7139 (tttp) REVERT: b 153 MET cc_start: 0.6632 (OUTLIER) cc_final: 0.6432 (ptm) REVERT: b 191 ASP cc_start: 0.7382 (m-30) cc_final: 0.7045 (t0) REVERT: c 182 ASP cc_start: 0.8639 (t0) cc_final: 0.8272 (t0) REVERT: d 43 ARG cc_start: 0.7256 (ppt-90) cc_final: 0.6137 (mmm160) REVERT: d 75 TYR cc_start: 0.9200 (t80) cc_final: 0.8990 (t80) REVERT: d 102 TYR cc_start: 0.8576 (t80) cc_final: 0.8372 (t80) REVERT: d 146 GLU cc_start: 0.8232 (pm20) cc_final: 0.7959 (pt0) REVERT: d 177 MET cc_start: 0.5579 (mtm) cc_final: 0.5350 (mtt) REVERT: e 60 GLN cc_start: 0.8951 (tp-100) cc_final: 0.8576 (tp40) REVERT: e 65 LYS cc_start: 0.8879 (pttt) cc_final: 0.8214 (ptpp) REVERT: f 16 GLU cc_start: 0.8368 (mt-10) cc_final: 0.7346 (mp0) REVERT: f 23 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.7849 (tm-30) REVERT: f 40 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7820 (tm-30) REVERT: f 41 ASP cc_start: 0.8300 (m-30) cc_final: 0.7875 (t0) REVERT: f 62 MET cc_start: 0.8988 (mmm) cc_final: 0.8455 (mmm) REVERT: f 78 PHE cc_start: 0.8610 (m-80) cc_final: 0.8275 (m-80) REVERT: g 20 GLU cc_start: 0.8050 (mm-30) cc_final: 0.6911 (mt-10) REVERT: g 85 GLN cc_start: 0.8221 (mp10) cc_final: 0.7913 (mm-40) REVERT: g 96 ASN cc_start: 0.7835 (OUTLIER) cc_final: 0.7439 (p0) REVERT: g 130 LYS cc_start: 0.8143 (mmmt) cc_final: 0.7361 (mtmt) REVERT: g 145 GLU cc_start: 0.8417 (tp30) cc_final: 0.7633 (pt0) REVERT: h 14 ARG cc_start: 0.8824 (ptt-90) cc_final: 0.8409 (ptt180) REVERT: h 15 ASN cc_start: 0.8708 (OUTLIER) cc_final: 0.8374 (m-40) REVERT: h 41 GLU cc_start: 0.8923 (pp20) cc_final: 0.8587 (pp20) REVERT: h 46 GLU cc_start: 0.8770 (tp30) cc_final: 0.8380 (tp30) REVERT: h 68 LYS cc_start: 0.8401 (mtpt) cc_final: 0.7893 (mmtm) REVERT: h 75 GLN cc_start: 0.8151 (tt0) cc_final: 0.7644 (tm-30) REVERT: h 87 ARG cc_start: 0.8553 (mtm110) cc_final: 0.7996 (mtm180) REVERT: h 117 GLN cc_start: 0.7967 (OUTLIER) cc_final: 0.7191 (mp10) REVERT: i 53 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8933 (mt) REVERT: i 96 GLU cc_start: 0.8570 (mp0) cc_final: 0.8315 (mp0) REVERT: j 15 HIS cc_start: 0.8479 (p-80) cc_final: 0.7966 (p90) REVERT: j 18 ILE cc_start: 0.8852 (tp) cc_final: 0.8339 (tp) REVERT: j 45 ARG cc_start: 0.7889 (ttt-90) cc_final: 0.7545 (ttt180) REVERT: j 58 ASN cc_start: 0.7811 (p0) cc_final: 0.7441 (p0) REVERT: j 85 ASP cc_start: 0.8238 (t70) cc_final: 0.8020 (t0) REVERT: k 37 GLN cc_start: 0.8650 (pt0) cc_final: 0.8303 (mm-40) REVERT: k 67 GLU cc_start: 0.8922 (pm20) cc_final: 0.8601 (pm20) REVERT: k 97 ARG cc_start: 0.7742 (mtt-85) cc_final: 0.7526 (mmt90) REVERT: m 67 ASP cc_start: 0.8530 (OUTLIER) cc_final: 0.7889 (p0) REVERT: m 68 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8202 (mt) REVERT: o 13 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7171 (mp0) REVERT: o 25 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.8061 (mp0) REVERT: o 37 HIS cc_start: 0.8161 (t-170) cc_final: 0.7590 (t70) REVERT: o 39 GLN cc_start: 0.8053 (OUTLIER) cc_final: 0.7684 (pm20) REVERT: o 76 ARG cc_start: 0.8509 (mtm110) cc_final: 0.8078 (mtm110) REVERT: p 79 ASN cc_start: 0.7956 (m110) cc_final: 0.7565 (m110) REVERT: q 4 ILE cc_start: 0.8787 (mm) cc_final: 0.8579 (mm) REVERT: q 8 GLN cc_start: 0.8108 (mm110) cc_final: 0.7820 (mm110) REVERT: q 76 ARG cc_start: 0.7600 (ttp80) cc_final: 0.7220 (mmp80) REVERT: r 29 LYS cc_start: 0.8884 (mtmm) cc_final: 0.8638 (mtpt) REVERT: r 47 ARG cc_start: 0.8146 (mmt-90) cc_final: 0.7673 (mmm160) REVERT: s 28 LYS cc_start: 0.8061 (mtmm) cc_final: 0.7117 (tttp) REVERT: s 68 HIS cc_start: 0.8815 (m-70) cc_final: 0.8538 (m170) REVERT: t 14 GLU cc_start: 0.8918 (pt0) cc_final: 0.8422 (tt0) REVERT: z 124 GLU cc_start: 0.8235 (tt0) cc_final: 0.7558 (tp30) REVERT: z 174 SER cc_start: 0.8009 (OUTLIER) cc_final: 0.7767 (p) REVERT: z 257 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8457 (pp) REVERT: z 399 GLN cc_start: 0.6101 (tp-100) cc_final: 0.5772 (mm-40) REVERT: z 523 MET cc_start: 0.6585 (mmm) cc_final: 0.6366 (mmm) REVERT: C 99 GLU cc_start: 0.8107 (tt0) cc_final: 0.7725 (tt0) REVERT: C 116 GLN cc_start: 0.8172 (pt0) cc_final: 0.7650 (pt0) REVERT: C 268 ARG cc_start: 0.8168 (tpt90) cc_final: 0.7689 (mmt-90) REVERT: D 94 GLN cc_start: 0.8792 (tt0) cc_final: 0.8360 (tt0) REVERT: D 174 SER cc_start: 0.8588 (m) cc_final: 0.8162 (p) REVERT: E 115 GLN cc_start: 0.8560 (mp10) cc_final: 0.8308 (mt0) REVERT: E 123 LYS cc_start: 0.8192 (tptm) cc_final: 0.7559 (mttt) REVERT: E 136 GLN cc_start: 0.7785 (tp-100) cc_final: 0.7546 (tp-100) REVERT: E 154 ASP cc_start: 0.6954 (t0) cc_final: 0.6515 (t0) REVERT: E 171 ASP cc_start: 0.7866 (t70) cc_final: 0.7519 (t0) REVERT: F 35 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.8088 (mt) REVERT: F 36 ASN cc_start: 0.8608 (t0) cc_final: 0.8107 (t0) REVERT: F 93 GLU cc_start: 0.8649 (tm-30) cc_final: 0.8119 (mp0) REVERT: F 144 LYS cc_start: 0.7653 (mmtm) cc_final: 0.7227 (mtpt) REVERT: F 164 GLU cc_start: 0.7302 (mm-30) cc_final: 0.7046 (mm-30) REVERT: F 174 PHE cc_start: 0.7886 (OUTLIER) cc_final: 0.7414 (m-10) REVERT: G 72 ASN cc_start: 0.9156 (t0) cc_final: 0.8614 (m-40) REVERT: G 105 SER cc_start: 0.9116 (m) cc_final: 0.8760 (p) REVERT: G 127 GLN cc_start: 0.8298 (tp-100) cc_final: 0.7761 (tp-100) REVERT: G 154 GLU cc_start: 0.8218 (pm20) cc_final: 0.7749 (pm20) REVERT: I 116 MET cc_start: 0.5029 (mmp) cc_final: 0.3702 (tmm) REVERT: I 124 MET cc_start: 0.1859 (ptt) cc_final: 0.1259 (ptt) REVERT: H 15 LEU cc_start: 0.6070 (tt) cc_final: 0.5725 (mp) REVERT: H 17 ASP cc_start: 0.7545 (m-30) cc_final: 0.7230 (m-30) REVERT: J 80 HIS cc_start: 0.8440 (t-90) cc_final: 0.8223 (t-90) REVERT: J 90 GLU cc_start: 0.9172 (tt0) cc_final: 0.8851 (pm20) REVERT: J 98 GLU cc_start: 0.8580 (mp0) cc_final: 0.8263 (mm-30) REVERT: K 2 ILE cc_start: 0.9474 (OUTLIER) cc_final: 0.9243 (mp) REVERT: M 6 ARG cc_start: 0.8035 (ptt-90) cc_final: 0.7658 (ttp80) REVERT: M 17 ASN cc_start: 0.8844 (t0) cc_final: 0.8322 (t0) REVERT: M 53 MET cc_start: 0.8598 (mmt) cc_final: 0.8237 (mmm) REVERT: M 60 GLN cc_start: 0.8475 (mp10) cc_final: 0.7335 (pt0) REVERT: M 75 GLU cc_start: 0.9120 (pm20) cc_final: 0.8855 (pm20) REVERT: M 110 GLU cc_start: 0.8530 (tm-30) cc_final: 0.7892 (tm-30) REVERT: M 136 MET cc_start: 0.7102 (ptp) cc_final: 0.5823 (mmm) REVERT: O 55 GLU cc_start: 0.8422 (tp30) cc_final: 0.7517 (mm-30) REVERT: O 56 LYS cc_start: 0.7162 (tppt) cc_final: 0.6693 (tptt) REVERT: O 64 TYR cc_start: 0.8701 (t80) cc_final: 0.8222 (t80) REVERT: O 76 LYS cc_start: 0.8519 (mtmm) cc_final: 0.7888 (tmtt) REVERT: P 9 GLN cc_start: 0.7930 (pm20) cc_final: 0.7493 (mt0) REVERT: P 80 VAL cc_start: 0.9203 (t) cc_final: 0.8924 (m) REVERT: P 110 LYS cc_start: 0.8506 (pttp) cc_final: 0.8206 (ttmt) REVERT: Q 101 ASP cc_start: 0.8479 (t70) cc_final: 0.8112 (t0) REVERT: R 84 ARG cc_start: 0.8990 (ttp80) cc_final: 0.8680 (ttp80) REVERT: S 8 ARG cc_start: 0.9114 (mtp180) cc_final: 0.8824 (mtp85) REVERT: S 62 ASP cc_start: 0.8342 (m-30) cc_final: 0.8134 (m-30) REVERT: T 8 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8144 (pp) REVERT: T 54 GLU cc_start: 0.8573 (pm20) cc_final: 0.8289 (pm20) REVERT: T 76 ARG cc_start: 0.8605 (tpt170) cc_final: 0.8258 (ttp-170) REVERT: U 8 ASP cc_start: 0.8790 (m-30) cc_final: 0.8573 (m-30) REVERT: U 39 ASN cc_start: 0.8444 (OUTLIER) cc_final: 0.7774 (p0) REVERT: U 102 ILE cc_start: 0.6775 (mp) cc_final: 0.6399 (tp) REVERT: V 1 MET cc_start: 0.4440 (OUTLIER) cc_final: 0.2964 (mpp) REVERT: V 49 ASN cc_start: 0.8509 (p0) cc_final: 0.8030 (m110) REVERT: X 13 THR cc_start: 0.9070 (p) cc_final: 0.8776 (t) REVERT: Y 11 VAL cc_start: 0.8148 (t) cc_final: 0.7817 (p) REVERT: Y 15 ASN cc_start: 0.8107 (m-40) cc_final: 0.7745 (m110) REVERT: Y 17 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7965 (pm20) REVERT: 0 11 LYS cc_start: 0.8711 (ttpp) cc_final: 0.8261 (tppt) REVERT: 0 12 ARG cc_start: 0.8714 (ptt90) cc_final: 0.8189 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9113 (t80) cc_final: 0.8897 (t80) REVERT: 1 39 ASP cc_start: 0.8356 (t0) cc_final: 0.8153 (t0) REVERT: 2 29 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.8429 (pm20) REVERT: 3 14 LYS cc_start: 0.8275 (ttpp) cc_final: 0.7685 (mmtp) REVERT: 6 9 TYR cc_start: 0.5439 (t80) cc_final: 0.4997 (t80) REVERT: 6 22 MET cc_start: 0.7913 (mtm) cc_final: 0.7257 (ptt) REVERT: 6 23 LYS cc_start: 0.7880 (tppt) cc_final: 0.7498 (tppt) REVERT: 6 35 ASP cc_start: 0.7885 (OUTLIER) cc_final: 0.7656 (p0) REVERT: 6 41 HIS cc_start: 0.8044 (t70) cc_final: 0.7750 (t-170) outliers start: 401 outliers final: 302 residues processed: 1773 average time/residue: 1.4191 time to fit residues: 4405.7573 Evaluate side-chains 1867 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1542 time to evaluate : 6.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 22 ILE Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 96 ASN Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 45 ILE Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 53 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 28 GLN Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain n residue 5 MET Chi-restraints excluded: chain n residue 8 ARG Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 54 ILE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 125 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 445 LEU Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 65 ASP Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 41 GLN Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 76 ILE Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 2 ILE Chi-restraints excluded: chain K residue 3 GLN Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 2 ARG 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 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain Q residue 19 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 2 residue 15 SER Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 56 ARG Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 882 optimal weight: 10.0000 chunk 601 optimal weight: 10.0000 chunk 15 optimal weight: 30.0000 chunk 788 optimal weight: 0.9990 chunk 437 optimal weight: 7.9990 chunk 904 optimal weight: 6.9990 chunk 732 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 540 optimal weight: 10.0000 chunk 950 optimal weight: 8.9990 chunk 267 optimal weight: 8.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 122 GLN ** d 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN t 81 GLN ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 21 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 36 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN V 78 GLN V 87 GLN ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.2574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 166039 Z= 0.293 Angle : 0.698 22.012 247922 Z= 0.371 Chirality : 0.037 0.459 31486 Planarity : 0.006 0.129 13694 Dihedral : 22.937 179.482 81784 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 12.99 Ramachandran Plot: Outliers : 0.38 % Allowed : 7.53 % Favored : 92.09 % Rotamer: Outliers : 8.43 % Allowed : 19.93 % Favored : 71.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.94 (0.10), residues: 6336 helix: -0.70 (0.11), residues: 2062 sheet: -1.04 (0.15), residues: 1119 loop : -1.74 (0.10), residues: 3155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP s 33 HIS 0.013 0.001 HIS V 88 PHE 0.022 0.002 PHE K 112 TYR 0.029 0.002 TYR O 36 ARG 0.009 0.001 ARG k 105 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2045 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 1604 time to evaluate : 6.689 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 108 GLN cc_start: 0.8917 (OUTLIER) cc_final: 0.7892 (mp10) REVERT: b 131 LYS cc_start: 0.7672 (mmtt) cc_final: 0.7180 (tttp) REVERT: b 135 MET cc_start: 0.8069 (mmp) cc_final: 0.7845 (mmp) REVERT: b 178 LEU cc_start: 0.7813 (OUTLIER) cc_final: 0.7387 (pp) REVERT: b 191 ASP cc_start: 0.7459 (m-30) cc_final: 0.7054 (t0) REVERT: c 56 ILE cc_start: 0.9085 (OUTLIER) cc_final: 0.8856 (pt) REVERT: c 182 ASP cc_start: 0.8659 (t0) cc_final: 0.8290 (t0) REVERT: d 43 ARG cc_start: 0.7260 (ppt-90) cc_final: 0.6133 (mmm160) REVERT: d 75 TYR cc_start: 0.9221 (t80) cc_final: 0.8895 (t80) REVERT: d 146 GLU cc_start: 0.8194 (pm20) cc_final: 0.7747 (pt0) REVERT: d 177 MET cc_start: 0.5629 (mtm) cc_final: 0.5293 (mtt) REVERT: e 60 GLN cc_start: 0.8973 (tp-100) cc_final: 0.8621 (tm-30) REVERT: e 65 LYS cc_start: 0.8908 (pttt) cc_final: 0.8259 (ptpp) REVERT: f 14 GLN cc_start: 0.8601 (OUTLIER) cc_final: 0.8336 (mp10) REVERT: f 16 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7327 (mp0) REVERT: f 23 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7833 (tm-30) REVERT: f 41 ASP cc_start: 0.8459 (m-30) cc_final: 0.8010 (t0) REVERT: f 62 MET cc_start: 0.9023 (mmm) cc_final: 0.8499 (mmm) REVERT: g 4 ARG cc_start: 0.5550 (mmt-90) cc_final: 0.4907 (mmm160) REVERT: g 20 GLU cc_start: 0.8039 (mm-30) cc_final: 0.6975 (mt-10) REVERT: g 85 GLN cc_start: 0.8186 (mp10) cc_final: 0.7864 (mm-40) REVERT: g 96 ASN cc_start: 0.7820 (OUTLIER) cc_final: 0.7415 (p0) REVERT: g 115 MET cc_start: 0.8996 (tpt) cc_final: 0.8597 (tpp) REVERT: g 130 LYS cc_start: 0.8337 (mmmt) cc_final: 0.7772 (mtmt) REVERT: g 145 GLU cc_start: 0.8379 (tp30) cc_final: 0.7630 (pt0) REVERT: h 15 ASN cc_start: 0.8697 (OUTLIER) cc_final: 0.8439 (m-40) REVERT: h 41 GLU cc_start: 0.8922 (pp20) cc_final: 0.8573 (pp20) REVERT: h 46 GLU cc_start: 0.8793 (tp30) cc_final: 0.8434 (tp30) REVERT: h 68 LYS cc_start: 0.8349 (mtpt) cc_final: 0.7899 (mmtm) REVERT: h 75 GLN cc_start: 0.8125 (tt0) cc_final: 0.7579 (tm-30) REVERT: h 87 ARG cc_start: 0.8511 (mtm110) cc_final: 0.8069 (mtm180) REVERT: h 117 GLN cc_start: 0.7976 (OUTLIER) cc_final: 0.7185 (mp10) REVERT: i 56 MET cc_start: 0.7056 (ttp) cc_final: 0.6695 (ttm) REVERT: i 74 GLN cc_start: 0.9099 (mt0) cc_final: 0.8828 (mt0) REVERT: i 96 GLU cc_start: 0.8585 (mp0) cc_final: 0.8324 (mp0) REVERT: i 102 PHE cc_start: 0.8198 (m-80) cc_final: 0.7651 (m-80) REVERT: j 15 HIS cc_start: 0.8471 (p-80) cc_final: 0.7942 (p90) REVERT: j 18 ILE cc_start: 0.8746 (OUTLIER) cc_final: 0.8510 (tp) REVERT: j 45 ARG cc_start: 0.7893 (ttt-90) cc_final: 0.7573 (ttt180) REVERT: j 85 ASP cc_start: 0.8237 (t70) cc_final: 0.8002 (t0) REVERT: k 37 GLN cc_start: 0.8607 (pt0) cc_final: 0.8342 (mm110) REVERT: k 67 GLU cc_start: 0.8940 (OUTLIER) cc_final: 0.8645 (pm20) REVERT: k 97 ARG cc_start: 0.7781 (mtt-85) cc_final: 0.7545 (mmt90) REVERT: k 105 ARG cc_start: 0.7297 (ttp80) cc_final: 0.6944 (tmm-80) REVERT: m 67 ASP cc_start: 0.8544 (OUTLIER) cc_final: 0.7921 (p0) REVERT: m 68 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8219 (mt) REVERT: n 25 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.6987 (pm20) REVERT: o 13 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7219 (mp0) REVERT: o 25 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.8037 (mp0) REVERT: o 37 HIS cc_start: 0.8152 (t-170) cc_final: 0.7560 (t-170) REVERT: o 39 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7661 (pm20) REVERT: p 75 ILE cc_start: 0.8580 (OUTLIER) cc_final: 0.8363 (tp) REVERT: p 79 ASN cc_start: 0.7975 (m110) cc_final: 0.7572 (m110) REVERT: q 8 GLN cc_start: 0.8104 (mm110) cc_final: 0.7813 (mm110) REVERT: q 18 LYS cc_start: 0.8445 (ttmt) cc_final: 0.8120 (ttpt) REVERT: q 76 ARG cc_start: 0.7530 (ttp80) cc_final: 0.7232 (mmp80) REVERT: r 29 LYS cc_start: 0.8891 (mtmm) cc_final: 0.8632 (mtpt) REVERT: r 47 ARG cc_start: 0.8131 (mmt-90) cc_final: 0.7669 (mmm160) REVERT: s 28 LYS cc_start: 0.8051 (mtmm) cc_final: 0.7067 (tttp) REVERT: t 14 GLU cc_start: 0.8941 (pt0) cc_final: 0.8551 (tt0) REVERT: t 39 GLU cc_start: 0.7206 (mp0) cc_final: 0.6883 (mp0) REVERT: u 53 LYS cc_start: 0.7839 (mmtm) cc_final: 0.7486 (ptpp) REVERT: z 18 GLN cc_start: 0.8103 (OUTLIER) cc_final: 0.7540 (tm-30) REVERT: z 30 GLU cc_start: 0.8271 (pt0) cc_final: 0.8020 (tt0) REVERT: z 42 TYR cc_start: 0.8277 (m-80) cc_final: 0.7939 (m-80) REVERT: z 124 GLU cc_start: 0.8250 (tt0) cc_final: 0.7544 (tp30) REVERT: z 257 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.8439 (pp) REVERT: z 399 GLN cc_start: 0.6106 (tp-100) cc_final: 0.5773 (mm-40) REVERT: z 452 MET cc_start: 0.7953 (pmm) cc_final: 0.7335 (pmm) REVERT: C 99 GLU cc_start: 0.8078 (tt0) cc_final: 0.7743 (tt0) REVERT: C 116 GLN cc_start: 0.8290 (pt0) cc_final: 0.7719 (pt0) REVERT: C 268 ARG cc_start: 0.8184 (tpt90) cc_final: 0.7711 (tpp-160) REVERT: D 49 GLN cc_start: 0.8848 (OUTLIER) cc_final: 0.8598 (tt0) REVERT: D 59 ARG cc_start: 0.7808 (ttm170) cc_final: 0.7486 (mpp-170) REVERT: D 94 GLN cc_start: 0.8734 (tt0) cc_final: 0.8403 (tt0) REVERT: D 174 SER cc_start: 0.8558 (m) cc_final: 0.8187 (p) REVERT: E 115 GLN cc_start: 0.8551 (mp10) cc_final: 0.8270 (mt0) REVERT: E 123 LYS cc_start: 0.8227 (tptm) cc_final: 0.7589 (mttt) REVERT: E 136 GLN cc_start: 0.7756 (tp-100) cc_final: 0.7508 (tp-100) REVERT: E 145 ASP cc_start: 0.8279 (p0) cc_final: 0.7994 (p0) REVERT: E 154 ASP cc_start: 0.7120 (t0) cc_final: 0.6747 (t0) REVERT: F 35 LEU cc_start: 0.8318 (OUTLIER) cc_final: 0.8101 (mt) REVERT: F 93 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8105 (mp0) REVERT: F 164 GLU cc_start: 0.7334 (mm-30) cc_final: 0.7123 (mm-30) REVERT: F 174 PHE cc_start: 0.8007 (OUTLIER) cc_final: 0.7454 (m-10) REVERT: G 72 ASN cc_start: 0.8996 (t0) cc_final: 0.8702 (t0) REVERT: G 105 SER cc_start: 0.9145 (m) cc_final: 0.8840 (p) REVERT: G 154 GLU cc_start: 0.8225 (pm20) cc_final: 0.7707 (pm20) REVERT: I 41 PHE cc_start: 0.6050 (t80) cc_final: 0.5697 (t80) REVERT: I 116 MET cc_start: 0.4911 (mmp) cc_final: 0.3537 (tmm) REVERT: I 124 MET cc_start: 0.1955 (ptt) cc_final: 0.1364 (ptt) REVERT: H 15 LEU cc_start: 0.5959 (tt) cc_final: 0.5619 (mp) REVERT: H 17 ASP cc_start: 0.7514 (m-30) cc_final: 0.7211 (m-30) REVERT: J 80 HIS cc_start: 0.8324 (t-90) cc_final: 0.8035 (t-90) REVERT: J 90 GLU cc_start: 0.9177 (tt0) cc_final: 0.8845 (pm20) REVERT: J 98 GLU cc_start: 0.8604 (mp0) cc_final: 0.8261 (mm-30) REVERT: K 2 ILE cc_start: 0.9444 (OUTLIER) cc_final: 0.9243 (mp) REVERT: K 93 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7636 (tp40) REVERT: M 6 ARG cc_start: 0.7966 (ptt-90) cc_final: 0.7580 (ttp80) REVERT: M 17 ASN cc_start: 0.8814 (t0) cc_final: 0.8278 (t0) REVERT: M 53 MET cc_start: 0.8599 (mmt) cc_final: 0.8152 (mmp) REVERT: M 60 GLN cc_start: 0.8475 (mp10) cc_final: 0.7268 (pt0) REVERT: M 75 GLU cc_start: 0.9196 (pm20) cc_final: 0.8817 (pm20) REVERT: M 110 GLU cc_start: 0.8515 (tm-30) cc_final: 0.7901 (tm-30) REVERT: M 136 MET cc_start: 0.7051 (ptp) cc_final: 0.5794 (mmm) REVERT: N 49 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8164 (mm-30) REVERT: O 64 TYR cc_start: 0.8750 (t80) cc_final: 0.8274 (t80) REVERT: O 76 LYS cc_start: 0.8490 (mtmm) cc_final: 0.7832 (tmtt) REVERT: P 9 GLN cc_start: 0.8169 (pm20) cc_final: 0.7613 (mt0) REVERT: P 43 GLU cc_start: 0.8208 (tp30) cc_final: 0.7978 (tp30) REVERT: P 80 VAL cc_start: 0.9221 (t) cc_final: 0.8925 (m) REVERT: P 99 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8952 (pp) REVERT: P 110 LYS cc_start: 0.8543 (pttp) cc_final: 0.8224 (ttmt) REVERT: Q 101 ASP cc_start: 0.8398 (t70) cc_final: 0.8048 (t0) REVERT: Q 110 GLU cc_start: 0.8725 (tm-30) cc_final: 0.8391 (tp30) REVERT: R 1 MET cc_start: 0.7619 (tpp) cc_final: 0.7274 (tpp) REVERT: R 84 ARG cc_start: 0.8947 (ttp80) cc_final: 0.8632 (ttp80) REVERT: S 8 ARG cc_start: 0.9103 (mtp180) cc_final: 0.8812 (mtp85) REVERT: T 3 ARG cc_start: 0.6676 (OUTLIER) cc_final: 0.6238 (tpt-90) REVERT: T 8 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8081 (pp) REVERT: T 54 GLU cc_start: 0.8569 (pm20) cc_final: 0.8269 (pm20) REVERT: T 76 ARG cc_start: 0.8571 (tpt170) cc_final: 0.8173 (ttp-170) REVERT: U 8 ASP cc_start: 0.8857 (m-30) cc_final: 0.8583 (m-30) REVERT: U 39 ASN cc_start: 0.8356 (OUTLIER) cc_final: 0.7727 (p0) REVERT: V 1 MET cc_start: 0.4449 (OUTLIER) cc_final: 0.3008 (mpp) REVERT: V 35 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7181 (mp0) REVERT: V 49 ASN cc_start: 0.8540 (p0) cc_final: 0.8066 (m110) REVERT: W 52 ASP cc_start: 0.9333 (t0) cc_final: 0.9124 (t0) REVERT: X 13 THR cc_start: 0.9153 (p) cc_final: 0.8866 (t) REVERT: Y 5 GLU cc_start: 0.6583 (mp0) cc_final: 0.5988 (mp0) REVERT: Y 15 ASN cc_start: 0.8160 (m-40) cc_final: 0.7756 (m110) REVERT: Y 17 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.7796 (pm20) REVERT: 0 11 LYS cc_start: 0.8667 (ttpp) cc_final: 0.8218 (tppt) REVERT: 0 12 ARG cc_start: 0.8561 (ptt90) cc_final: 0.8179 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9140 (t80) cc_final: 0.8903 (t80) REVERT: 0 54 ILE cc_start: 0.8215 (OUTLIER) cc_final: 0.7985 (pp) REVERT: 1 39 ASP cc_start: 0.8378 (t0) cc_final: 0.8172 (t0) REVERT: 2 29 GLN cc_start: 0.8683 (OUTLIER) cc_final: 0.8475 (pm20) REVERT: 3 14 LYS cc_start: 0.8291 (ttpp) cc_final: 0.7684 (mmtp) REVERT: 6 9 TYR cc_start: 0.5314 (t80) cc_final: 0.4838 (t80) REVERT: 6 22 MET cc_start: 0.7849 (mtm) cc_final: 0.7201 (ptt) REVERT: 6 23 LYS cc_start: 0.7915 (tppt) cc_final: 0.7436 (tppt) REVERT: 6 35 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7617 (p0) REVERT: 6 41 HIS cc_start: 0.8169 (t70) cc_final: 0.7890 (t-170) outliers start: 441 outliers final: 328 residues processed: 1805 average time/residue: 1.3082 time to fit residues: 4103.6219 Evaluate side-chains 1928 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1568 time to evaluate : 6.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 25 LYS Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 22 ILE Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 47 GLU Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 96 ASN Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 28 GLN Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 54 ILE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 18 GLN Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 276 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 77 VAL Chi-restraints excluded: chain H residue 50 ARG Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 2 ILE Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 2 ARG 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 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain O residue 15 ARG Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Y residue 30 MET Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 15 SER Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 56 ARG Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 356 optimal weight: 0.8980 chunk 954 optimal weight: 3.9990 chunk 209 optimal weight: 7.9990 chunk 621 optimal weight: 10.0000 chunk 261 optimal weight: 20.0000 chunk 1060 optimal weight: 5.9990 chunk 880 optimal weight: 50.0000 chunk 490 optimal weight: 20.0000 chunk 88 optimal weight: 10.0000 chunk 350 optimal weight: 8.9990 chunk 556 optimal weight: 20.0000 overall best weight: 5.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 122 GLN ** d 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 125 ASN ** d 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 77 ASN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 63 ASN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN ** k 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN z 303 ASN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 164 GLN E 41 GLN G 19 ASN G 127 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN N 62 ASN ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.2783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 166039 Z= 0.251 Angle : 0.675 21.681 247922 Z= 0.360 Chirality : 0.036 0.445 31486 Planarity : 0.006 0.127 13694 Dihedral : 22.928 179.568 81784 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.86 % Favored : 91.79 % Rotamer: Outliers : 8.39 % Allowed : 21.06 % Favored : 70.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.84 (0.10), residues: 6336 helix: -0.58 (0.11), residues: 2052 sheet: -1.08 (0.15), residues: 1103 loop : -1.68 (0.10), residues: 3181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP s 33 HIS 0.007 0.001 HIS b 17 PHE 0.021 0.002 PHE H 46 TYR 0.025 0.002 TYR O 36 ARG 0.014 0.001 ARG U 93 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2024 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 1585 time to evaluate : 6.897 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: b 42 LEU cc_start: 0.8381 (mt) cc_final: 0.7457 (pt) REVERT: b 108 GLN cc_start: 0.8904 (OUTLIER) cc_final: 0.7884 (mp10) REVERT: b 131 LYS cc_start: 0.7608 (mmtt) cc_final: 0.7045 (tttp) REVERT: b 178 LEU cc_start: 0.7802 (OUTLIER) cc_final: 0.7348 (pp) REVERT: b 191 ASP cc_start: 0.7331 (m-30) cc_final: 0.6878 (t0) REVERT: c 56 ILE cc_start: 0.9058 (OUTLIER) cc_final: 0.8827 (pt) REVERT: c 181 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9011 (mt) REVERT: c 182 ASP cc_start: 0.8674 (t0) cc_final: 0.8337 (t0) REVERT: d 43 ARG cc_start: 0.7239 (ppt-90) cc_final: 0.6009 (mmm160) REVERT: d 150 LYS cc_start: 0.7756 (mtmm) cc_final: 0.7245 (tptp) REVERT: d 177 MET cc_start: 0.5649 (mtm) cc_final: 0.5314 (mtt) REVERT: e 60 GLN cc_start: 0.8939 (tp-100) cc_final: 0.8605 (tm-30) REVERT: e 65 LYS cc_start: 0.8959 (pttt) cc_final: 0.8309 (ptpp) REVERT: f 14 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.8317 (mp10) REVERT: f 16 GLU cc_start: 0.8389 (mt-10) cc_final: 0.7316 (mp0) REVERT: f 23 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.7787 (tm-30) REVERT: f 38 ARG cc_start: 0.8526 (mpt90) cc_final: 0.8280 (mmt90) REVERT: f 62 MET cc_start: 0.9021 (mmm) cc_final: 0.8529 (mmm) REVERT: g 4 ARG cc_start: 0.6013 (mmt-90) cc_final: 0.5125 (mmm160) REVERT: g 20 GLU cc_start: 0.8008 (mm-30) cc_final: 0.6990 (mt-10) REVERT: g 85 GLN cc_start: 0.8144 (mp10) cc_final: 0.7872 (mm-40) REVERT: g 115 MET cc_start: 0.9001 (tpt) cc_final: 0.8666 (tpp) REVERT: g 130 LYS cc_start: 0.8537 (mmmt) cc_final: 0.8259 (mtmt) REVERT: g 145 GLU cc_start: 0.8360 (tp30) cc_final: 0.7617 (pt0) REVERT: h 14 ARG cc_start: 0.8838 (OUTLIER) cc_final: 0.8504 (ptt180) REVERT: h 15 ASN cc_start: 0.8716 (OUTLIER) cc_final: 0.8441 (m-40) REVERT: h 41 GLU cc_start: 0.8898 (pp20) cc_final: 0.8546 (pp20) REVERT: h 46 GLU cc_start: 0.8795 (tp30) cc_final: 0.8426 (tp30) REVERT: h 68 LYS cc_start: 0.8233 (mtpt) cc_final: 0.7801 (mmtm) REVERT: h 75 GLN cc_start: 0.8181 (tt0) cc_final: 0.7640 (tm-30) REVERT: h 87 ARG cc_start: 0.8538 (mtm110) cc_final: 0.8148 (mtm180) REVERT: h 117 GLN cc_start: 0.8007 (OUTLIER) cc_final: 0.7204 (mp10) REVERT: i 5 TYR cc_start: 0.7290 (m-80) cc_final: 0.7017 (m-10) REVERT: i 96 GLU cc_start: 0.8603 (mp0) cc_final: 0.8372 (mp0) REVERT: j 15 HIS cc_start: 0.8463 (p-80) cc_final: 0.7946 (p90) REVERT: j 45 ARG cc_start: 0.7918 (ttt-90) cc_final: 0.7605 (ttt180) REVERT: j 85 ASP cc_start: 0.8232 (t70) cc_final: 0.8003 (t0) REVERT: k 37 GLN cc_start: 0.8613 (pt0) cc_final: 0.8323 (mm110) REVERT: k 67 GLU cc_start: 0.8950 (OUTLIER) cc_final: 0.8577 (pm20) REVERT: k 71 ASP cc_start: 0.8276 (p0) cc_final: 0.8036 (p0) REVERT: k 97 ARG cc_start: 0.7787 (mtt-85) cc_final: 0.7526 (mmt90) REVERT: k 105 ARG cc_start: 0.7213 (ttp80) cc_final: 0.6837 (tmm-80) REVERT: m 67 ASP cc_start: 0.8514 (OUTLIER) cc_final: 0.7864 (p0) REVERT: m 68 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8269 (mt) REVERT: n 25 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: o 13 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: o 25 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8026 (mp0) REVERT: o 37 HIS cc_start: 0.8162 (t-170) cc_final: 0.7565 (t-170) REVERT: o 39 GLN cc_start: 0.8031 (OUTLIER) cc_final: 0.7646 (pm20) REVERT: o 64 LYS cc_start: 0.8718 (mttt) cc_final: 0.8449 (mmtp) REVERT: p 75 ILE cc_start: 0.8537 (OUTLIER) cc_final: 0.8317 (tp) REVERT: p 79 ASN cc_start: 0.7735 (m110) cc_final: 0.7318 (m110) REVERT: q 8 GLN cc_start: 0.8102 (mm110) cc_final: 0.7811 (mm110) REVERT: q 18 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8029 (ttpt) REVERT: q 76 ARG cc_start: 0.7516 (ttp80) cc_final: 0.7218 (mmp80) REVERT: r 29 LYS cc_start: 0.8894 (mtmm) cc_final: 0.8609 (mtpt) REVERT: r 47 ARG cc_start: 0.8110 (mmt-90) cc_final: 0.7652 (mmm160) REVERT: s 28 LYS cc_start: 0.8067 (mtmm) cc_final: 0.7130 (tttp) REVERT: s 33 TRP cc_start: 0.8685 (OUTLIER) cc_final: 0.8327 (m-10) REVERT: s 36 ARG cc_start: 0.9048 (ttp80) cc_final: 0.8505 (mtp-110) REVERT: t 14 GLU cc_start: 0.8914 (pt0) cc_final: 0.8478 (tt0) REVERT: t 39 GLU cc_start: 0.7300 (mp0) cc_final: 0.6987 (mp0) REVERT: u 44 ARG cc_start: 0.8021 (ppt170) cc_final: 0.7350 (ppt170) REVERT: z 30 GLU cc_start: 0.8270 (pt0) cc_final: 0.7951 (tm-30) REVERT: z 42 TYR cc_start: 0.8240 (m-80) cc_final: 0.7893 (m-80) REVERT: z 124 GLU cc_start: 0.8240 (tt0) cc_final: 0.7488 (tp30) REVERT: z 257 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8433 (pp) REVERT: z 399 GLN cc_start: 0.6076 (tp-100) cc_final: 0.5756 (mm-40) REVERT: z 507 TRP cc_start: 0.7250 (m-90) cc_final: 0.7003 (m-90) REVERT: z 523 MET cc_start: 0.6374 (mmm) cc_final: 0.6036 (mmp) REVERT: C 99 GLU cc_start: 0.8048 (tt0) cc_final: 0.7744 (tt0) REVERT: C 116 GLN cc_start: 0.8287 (pt0) cc_final: 0.7706 (pt0) REVERT: C 268 ARG cc_start: 0.8124 (tpt90) cc_final: 0.7578 (ttm-80) REVERT: D 49 GLN cc_start: 0.8810 (OUTLIER) cc_final: 0.8542 (tt0) REVERT: D 59 ARG cc_start: 0.7768 (ttm170) cc_final: 0.7461 (mpp-170) REVERT: D 94 GLN cc_start: 0.8722 (tt0) cc_final: 0.8406 (tt0) REVERT: E 1 MET cc_start: 0.5992 (ttp) cc_final: 0.4925 (ttp) REVERT: E 16 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7035 (mp0) REVERT: E 115 GLN cc_start: 0.8546 (mp10) cc_final: 0.8271 (mt0) REVERT: E 123 LYS cc_start: 0.8003 (tptm) cc_final: 0.7491 (mttt) REVERT: E 136 GLN cc_start: 0.7737 (tp-100) cc_final: 0.7482 (tp-100) REVERT: E 154 ASP cc_start: 0.7209 (t0) cc_final: 0.6902 (t0) REVERT: F 19 PHE cc_start: 0.7852 (m-10) cc_final: 0.7392 (m-10) REVERT: F 93 GLU cc_start: 0.8607 (tm-30) cc_final: 0.8088 (mp0) REVERT: F 174 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7546 (m-10) REVERT: G 15 ASP cc_start: 0.6517 (OUTLIER) cc_final: 0.6249 (p0) REVERT: G 72 ASN cc_start: 0.8981 (t0) cc_final: 0.8414 (m-40) REVERT: G 105 SER cc_start: 0.9124 (m) cc_final: 0.8862 (p) REVERT: G 151 ARG cc_start: 0.8369 (mtp85) cc_final: 0.8124 (mtt90) REVERT: G 154 GLU cc_start: 0.8117 (pm20) cc_final: 0.7615 (pm20) REVERT: I 41 PHE cc_start: 0.6046 (t80) cc_final: 0.5735 (t80) REVERT: I 116 MET cc_start: 0.4900 (mmp) cc_final: 0.3457 (tmm) REVERT: I 124 MET cc_start: 0.2259 (ptt) cc_final: 0.1698 (ptt) REVERT: H 15 LEU cc_start: 0.5788 (tt) cc_final: 0.5471 (mp) REVERT: H 17 ASP cc_start: 0.7494 (m-30) cc_final: 0.7202 (m-30) REVERT: J 80 HIS cc_start: 0.8184 (t-90) cc_final: 0.7881 (t-90) REVERT: J 90 GLU cc_start: 0.9158 (tt0) cc_final: 0.8868 (pm20) REVERT: J 98 GLU cc_start: 0.8617 (mp0) cc_final: 0.8308 (mm-30) REVERT: K 2 ILE cc_start: 0.9465 (OUTLIER) cc_final: 0.9263 (mp) REVERT: K 93 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7512 (tp40) REVERT: M 6 ARG cc_start: 0.7907 (ptt-90) cc_final: 0.7514 (ttp80) REVERT: M 53 MET cc_start: 0.8697 (mmt) cc_final: 0.8338 (mmp) REVERT: M 60 GLN cc_start: 0.8519 (mp10) cc_final: 0.7300 (pt0) REVERT: M 75 GLU cc_start: 0.9193 (pm20) cc_final: 0.8889 (pm20) REVERT: M 84 LYS cc_start: 0.8913 (mptt) cc_final: 0.8128 (tptm) REVERT: M 90 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8223 (mm-30) REVERT: M 136 MET cc_start: 0.7022 (ptp) cc_final: 0.5777 (mmm) REVERT: N 49 GLU cc_start: 0.8322 (mm-30) cc_final: 0.8056 (mm-30) REVERT: O 15 ARG cc_start: 0.7544 (OUTLIER) cc_final: 0.7323 (tpt-90) REVERT: O 64 TYR cc_start: 0.8744 (t80) cc_final: 0.8271 (t80) REVERT: O 76 LYS cc_start: 0.8446 (mtmm) cc_final: 0.7782 (tmtt) REVERT: P 9 GLN cc_start: 0.8129 (pm20) cc_final: 0.7466 (mp10) REVERT: P 80 VAL cc_start: 0.9226 (t) cc_final: 0.8907 (m) REVERT: P 110 LYS cc_start: 0.8552 (pttp) cc_final: 0.8226 (ttmt) REVERT: Q 101 ASP cc_start: 0.8397 (t70) cc_final: 0.7987 (t0) REVERT: Q 110 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8358 (tp30) REVERT: R 13 ARG cc_start: 0.8462 (ptm-80) cc_final: 0.7899 (ptm-80) REVERT: R 84 ARG cc_start: 0.8966 (ttp80) cc_final: 0.8662 (ttp80) REVERT: S 8 ARG cc_start: 0.9121 (mtp180) cc_final: 0.8895 (mtp85) REVERT: T 3 ARG cc_start: 0.6773 (OUTLIER) cc_final: 0.5746 (tpt-90) REVERT: T 8 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8117 (pp) REVERT: T 24 MET cc_start: 0.8641 (mmp) cc_final: 0.7640 (mmm) REVERT: T 76 ARG cc_start: 0.8597 (tpt170) cc_final: 0.8171 (ttp-170) REVERT: U 5 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.8391 (ptp90) REVERT: U 8 ASP cc_start: 0.8816 (m-30) cc_final: 0.8463 (m-30) REVERT: U 39 ASN cc_start: 0.8220 (OUTLIER) cc_final: 0.7570 (p0) REVERT: U 78 LYS cc_start: 0.8297 (mtmm) cc_final: 0.8090 (mttp) REVERT: V 1 MET cc_start: 0.4216 (OUTLIER) cc_final: 0.2721 (mpp) REVERT: V 35 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7173 (mp0) REVERT: V 49 ASN cc_start: 0.8562 (p0) cc_final: 0.8003 (m-40) REVERT: V 55 GLU cc_start: 0.8683 (pm20) cc_final: 0.8306 (pm20) REVERT: V 69 GLU cc_start: 0.8282 (tm-30) cc_final: 0.8027 (tm-30) REVERT: V 80 HIS cc_start: 0.8436 (t70) cc_final: 0.8170 (t-90) REVERT: W 52 ASP cc_start: 0.9314 (t0) cc_final: 0.9086 (t0) REVERT: X 13 THR cc_start: 0.9112 (p) cc_final: 0.8843 (t) REVERT: Y 5 GLU cc_start: 0.6666 (mp0) cc_final: 0.6261 (mp0) REVERT: Y 8 GLU cc_start: 0.6671 (tm-30) cc_final: 0.6418 (tm-30) REVERT: Y 12 GLU cc_start: 0.9014 (mp0) cc_final: 0.8729 (pt0) REVERT: Y 15 ASN cc_start: 0.8107 (m-40) cc_final: 0.7794 (m110) REVERT: Y 17 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7875 (pm20) REVERT: 0 11 LYS cc_start: 0.8645 (ttpp) cc_final: 0.8204 (tppt) REVERT: 0 12 ARG cc_start: 0.8664 (ptt90) cc_final: 0.8251 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9131 (t80) cc_final: 0.8878 (t80) REVERT: 0 54 ILE cc_start: 0.8257 (OUTLIER) cc_final: 0.8043 (pp) REVERT: 1 39 ASP cc_start: 0.8333 (t0) cc_final: 0.8121 (t0) REVERT: 2 1 MET cc_start: 0.7581 (mtp) cc_final: 0.7338 (mtp) REVERT: 2 29 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.8470 (pm20) REVERT: 3 14 LYS cc_start: 0.8331 (ttpp) cc_final: 0.7697 (mmtp) REVERT: 6 9 TYR cc_start: 0.5189 (t80) cc_final: 0.4606 (t80) REVERT: 6 22 MET cc_start: 0.7772 (mtm) cc_final: 0.7352 (ptt) REVERT: 6 23 LYS cc_start: 0.7917 (tppt) cc_final: 0.7460 (tppt) REVERT: 6 35 ASP cc_start: 0.7879 (OUTLIER) cc_final: 0.7605 (p0) REVERT: 6 41 HIS cc_start: 0.8221 (t70) cc_final: 0.7944 (t-170) outliers start: 439 outliers final: 334 residues processed: 1789 average time/residue: 1.3070 time to fit residues: 4057.6005 Evaluate side-chains 1891 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1524 time to evaluate : 6.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 160 VAL Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 30 THR Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 47 GLU Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 100 ARG Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 46 LYS Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 125 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 319 ASP Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 330 ASN Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain C residue 39 SER Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 191 ASP Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 85 ILE Chi-restraints excluded: chain H residue 50 ARG Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 2 ILE Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 17 LYS Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain O residue 15 ARG Chi-restraints excluded: chain O residue 19 GLN Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 40 LEU Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 1022 optimal weight: 5.9990 chunk 119 optimal weight: 20.0000 chunk 604 optimal weight: 20.0000 chunk 774 optimal weight: 3.9990 chunk 599 optimal weight: 10.0000 chunk 892 optimal weight: 9.9990 chunk 592 optimal weight: 10.0000 chunk 1056 optimal weight: 0.9990 chunk 661 optimal weight: 10.0000 chunk 644 optimal weight: 10.0000 chunk 487 optimal weight: 20.0000 overall best weight: 6.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 122 GLN d 70 GLN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 37 GLN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 48 GLN p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN E 195 GLN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 127 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 12 GLN ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 15 ASN 0 5 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.2917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 166039 Z= 0.274 Angle : 0.686 21.521 247922 Z= 0.364 Chirality : 0.036 0.440 31486 Planarity : 0.006 0.128 13694 Dihedral : 22.925 179.734 81784 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.38 % Allowed : 8.00 % Favored : 91.62 % Rotamer: Outliers : 8.54 % Allowed : 21.67 % Favored : 69.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % 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: -1.82 (0.10), residues: 6336 helix: -0.53 (0.11), residues: 2060 sheet: -1.00 (0.15), residues: 1108 loop : -1.71 (0.10), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP s 33 HIS 0.041 0.001 HIS V 88 PHE 0.018 0.002 PHE U 94 TYR 0.027 0.002 TYR d 75 ARG 0.008 0.001 ARG 4 4 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 1578 time to evaluate : 6.898 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: b 8 MET cc_start: 0.5645 (OUTLIER) cc_final: 0.5337 (tpp) REVERT: b 42 LEU cc_start: 0.8411 (mt) cc_final: 0.7463 (pt) REVERT: b 73 ARG cc_start: 0.6785 (ttm170) cc_final: 0.6062 (tpt90) REVERT: b 107 ARG cc_start: 0.6391 (OUTLIER) cc_final: 0.5985 (ttt-90) REVERT: b 108 GLN cc_start: 0.8935 (OUTLIER) cc_final: 0.7949 (mp10) REVERT: b 131 LYS cc_start: 0.7494 (mmtt) cc_final: 0.7052 (tttp) REVERT: b 135 MET cc_start: 0.8147 (mmp) cc_final: 0.7924 (mmp) REVERT: b 178 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7344 (pp) REVERT: b 191 ASP cc_start: 0.7330 (m-30) cc_final: 0.6874 (t0) REVERT: c 56 ILE cc_start: 0.9066 (OUTLIER) cc_final: 0.8820 (pt) REVERT: c 181 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9058 (mt) REVERT: c 182 ASP cc_start: 0.8634 (t0) cc_final: 0.8298 (t0) REVERT: d 39 GLN cc_start: 0.7988 (tp40) cc_final: 0.7766 (tp-100) REVERT: d 43 ARG cc_start: 0.7242 (ppt-90) cc_final: 0.6018 (mmm160) REVERT: d 70 GLN cc_start: 0.8803 (OUTLIER) cc_final: 0.8288 (mt0) REVERT: d 75 TYR cc_start: 0.9162 (t80) cc_final: 0.8910 (t80) REVERT: d 150 LYS cc_start: 0.7775 (mtmm) cc_final: 0.7273 (tptp) REVERT: d 177 MET cc_start: 0.5733 (mtm) cc_final: 0.5396 (mtt) REVERT: e 51 LYS cc_start: 0.8678 (ttmm) cc_final: 0.8458 (ttmm) REVERT: e 60 GLN cc_start: 0.8965 (tp-100) cc_final: 0.8636 (tm-30) REVERT: e 65 LYS cc_start: 0.8968 (pttt) cc_final: 0.8376 (ptpp) REVERT: f 1 MET cc_start: 0.7247 (tpt) cc_final: 0.7023 (tpt) REVERT: f 14 GLN cc_start: 0.8536 (OUTLIER) cc_final: 0.8157 (mp10) REVERT: f 23 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.7790 (tm-30) REVERT: f 38 ARG cc_start: 0.8528 (mpt90) cc_final: 0.7361 (mtm110) REVERT: f 59 TYR cc_start: 0.8775 (m-80) cc_final: 0.8352 (m-80) REVERT: f 62 MET cc_start: 0.9038 (mmm) cc_final: 0.8683 (mmm) REVERT: g 10 LYS cc_start: 0.6879 (mttm) cc_final: 0.6606 (mtpt) REVERT: g 12 LEU cc_start: 0.7746 (tt) cc_final: 0.7496 (tt) REVERT: g 20 GLU cc_start: 0.7970 (mm-30) cc_final: 0.6911 (mt-10) REVERT: g 39 GLU cc_start: 0.8152 (tm-30) cc_final: 0.7641 (mt-10) REVERT: g 85 GLN cc_start: 0.8170 (mp10) cc_final: 0.7852 (mm-40) REVERT: g 115 MET cc_start: 0.9000 (tpt) cc_final: 0.8674 (tpp) REVERT: g 145 GLU cc_start: 0.8355 (tp30) cc_final: 0.7617 (pt0) REVERT: h 4 ASP cc_start: 0.8378 (t0) cc_final: 0.7994 (t0) REVERT: h 15 ASN cc_start: 0.8699 (OUTLIER) cc_final: 0.8468 (m-40) REVERT: h 41 GLU cc_start: 0.8919 (pp20) cc_final: 0.8566 (pp20) REVERT: h 46 GLU cc_start: 0.8794 (tp30) cc_final: 0.8421 (tp30) REVERT: h 68 LYS cc_start: 0.8253 (mtpt) cc_final: 0.7922 (mmtm) REVERT: h 75 GLN cc_start: 0.8198 (tt0) cc_final: 0.7674 (tm-30) REVERT: h 87 ARG cc_start: 0.8534 (mtm110) cc_final: 0.8209 (mtm180) REVERT: h 117 GLN cc_start: 0.8056 (OUTLIER) cc_final: 0.7246 (mp10) REVERT: i 96 GLU cc_start: 0.8591 (mp0) cc_final: 0.8364 (mp0) REVERT: j 15 HIS cc_start: 0.8495 (p-80) cc_final: 0.8168 (p-80) REVERT: j 45 ARG cc_start: 0.7926 (ttt-90) cc_final: 0.7622 (ttt180) REVERT: j 85 ASP cc_start: 0.8235 (t70) cc_final: 0.8017 (t0) REVERT: k 37 GLN cc_start: 0.8567 (pt0) cc_final: 0.8358 (mm110) REVERT: k 67 GLU cc_start: 0.8935 (OUTLIER) cc_final: 0.8526 (pm20) REVERT: k 97 ARG cc_start: 0.7764 (mtt-85) cc_final: 0.7482 (mmt90) REVERT: k 105 ARG cc_start: 0.7141 (ttp80) cc_final: 0.6749 (tmm-80) REVERT: m 67 ASP cc_start: 0.8537 (OUTLIER) cc_final: 0.7889 (p0) REVERT: m 68 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8294 (mt) REVERT: n 25 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.6936 (pm20) REVERT: o 13 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7253 (mp0) REVERT: o 25 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8035 (mp0) REVERT: o 37 HIS cc_start: 0.8181 (t-170) cc_final: 0.7584 (t-170) REVERT: o 39 GLN cc_start: 0.8032 (OUTLIER) cc_final: 0.7646 (pm20) REVERT: o 64 LYS cc_start: 0.8719 (mttt) cc_final: 0.8469 (mmtp) REVERT: p 75 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8299 (tp) REVERT: p 79 ASN cc_start: 0.7804 (m110) cc_final: 0.7440 (m110) REVERT: q 8 GLN cc_start: 0.8208 (mm110) cc_final: 0.7930 (mm110) REVERT: q 18 LYS cc_start: 0.8386 (ttmt) cc_final: 0.7995 (ttpt) REVERT: q 76 ARG cc_start: 0.7528 (ttp80) cc_final: 0.7200 (mmp80) REVERT: r 29 LYS cc_start: 0.8894 (mtmm) cc_final: 0.8392 (mtmm) REVERT: r 47 ARG cc_start: 0.8105 (mmt-90) cc_final: 0.7627 (mmm160) REVERT: s 28 LYS cc_start: 0.8109 (mtmm) cc_final: 0.7117 (tttp) REVERT: s 33 TRP cc_start: 0.8700 (OUTLIER) cc_final: 0.8386 (m-10) REVERT: s 36 ARG cc_start: 0.9105 (ttp80) cc_final: 0.8541 (mtp-110) REVERT: s 63 ASP cc_start: 0.7308 (p0) cc_final: 0.6920 (p0) REVERT: t 14 GLU cc_start: 0.8891 (pt0) cc_final: 0.8475 (tt0) REVERT: t 59 ARG cc_start: 0.8798 (ttm110) cc_final: 0.8585 (ttm110) REVERT: z 18 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7073 (tm-30) REVERT: z 30 GLU cc_start: 0.8223 (pt0) cc_final: 0.7932 (tm-30) REVERT: z 124 GLU cc_start: 0.8149 (tt0) cc_final: 0.7420 (tp30) REVERT: z 174 SER cc_start: 0.7801 (OUTLIER) cc_final: 0.7553 (p) REVERT: z 257 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8446 (pp) REVERT: z 399 GLN cc_start: 0.6123 (tp-100) cc_final: 0.5774 (mm-40) REVERT: z 523 MET cc_start: 0.6340 (mmm) cc_final: 0.6135 (mmp) REVERT: C 116 GLN cc_start: 0.8340 (pt0) cc_final: 0.7750 (pt0) REVERT: C 268 ARG cc_start: 0.8249 (tpt90) cc_final: 0.7745 (ttm-80) REVERT: D 59 ARG cc_start: 0.7679 (ttm170) cc_final: 0.7451 (mpp-170) REVERT: D 86 GLU cc_start: 0.6307 (tp30) cc_final: 0.5935 (tp30) REVERT: D 89 GLU cc_start: 0.7476 (mp0) cc_final: 0.7220 (mp0) REVERT: D 94 GLN cc_start: 0.8719 (tt0) cc_final: 0.8367 (tt0) REVERT: E 1 MET cc_start: 0.6126 (ttp) cc_final: 0.4804 (ttp) REVERT: E 12 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8091 (mp) REVERT: E 16 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7064 (mp0) REVERT: E 115 GLN cc_start: 0.8569 (mp10) cc_final: 0.8283 (mt0) REVERT: E 123 LYS cc_start: 0.8158 (tptm) cc_final: 0.7535 (mttt) REVERT: E 136 GLN cc_start: 0.7711 (tp-100) cc_final: 0.7459 (tp-100) REVERT: E 145 ASP cc_start: 0.8402 (p0) cc_final: 0.8110 (p0) REVERT: E 154 ASP cc_start: 0.7188 (t0) cc_final: 0.6822 (t0) REVERT: F 93 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8103 (mp0) REVERT: F 100 GLU cc_start: 0.9245 (tt0) cc_final: 0.9024 (mt-10) REVERT: F 164 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7222 (mm-30) REVERT: F 174 PHE cc_start: 0.8152 (OUTLIER) cc_final: 0.7604 (m-10) REVERT: G 15 ASP cc_start: 0.6540 (OUTLIER) cc_final: 0.6277 (p0) REVERT: G 102 ILE cc_start: 0.8439 (mt) cc_final: 0.8181 (mp) REVERT: G 105 SER cc_start: 0.9113 (m) cc_final: 0.8871 (p) REVERT: G 154 GLU cc_start: 0.8086 (pm20) cc_final: 0.7579 (pm20) REVERT: I 41 PHE cc_start: 0.6088 (t80) cc_final: 0.5794 (t80) REVERT: I 116 MET cc_start: 0.4543 (mmp) cc_final: 0.2916 (ppp) REVERT: I 124 MET cc_start: 0.2256 (ptt) cc_final: 0.1927 (ptt) REVERT: H 15 LEU cc_start: 0.5737 (tt) cc_final: 0.5401 (mp) REVERT: H 17 ASP cc_start: 0.7515 (m-30) cc_final: 0.7214 (m-30) REVERT: J 80 HIS cc_start: 0.8148 (t-90) cc_final: 0.7813 (t-90) REVERT: K 93 GLN cc_start: 0.8047 (mm-40) cc_final: 0.7469 (tp40) REVERT: L 106 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8298 (tt0) REVERT: M 6 ARG cc_start: 0.7946 (ptt-90) cc_final: 0.7522 (ttp80) REVERT: M 60 GLN cc_start: 0.8494 (mp10) cc_final: 0.7229 (pt0) REVERT: M 75 GLU cc_start: 0.9182 (pm20) cc_final: 0.8854 (pm20) REVERT: M 84 LYS cc_start: 0.8914 (mptt) cc_final: 0.8136 (tptm) REVERT: M 90 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8218 (mm-30) REVERT: M 133 LYS cc_start: 0.7939 (mmmt) cc_final: 0.6953 (ptpt) REVERT: M 136 MET cc_start: 0.6934 (ptp) cc_final: 0.5572 (mmm) REVERT: N 82 GLU cc_start: 0.8842 (pt0) cc_final: 0.8263 (pm20) REVERT: O 15 ARG cc_start: 0.7689 (OUTLIER) cc_final: 0.7489 (tpt-90) REVERT: O 55 GLU cc_start: 0.8486 (tp30) cc_final: 0.8260 (tp30) REVERT: O 76 LYS cc_start: 0.8404 (mtmm) cc_final: 0.7725 (tmtt) REVERT: P 9 GLN cc_start: 0.8179 (pm20) cc_final: 0.7503 (mp10) REVERT: P 80 VAL cc_start: 0.9228 (t) cc_final: 0.8890 (m) REVERT: P 99 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8960 (pp) REVERT: P 110 LYS cc_start: 0.8564 (pttp) cc_final: 0.8253 (ttmt) REVERT: Q 101 ASP cc_start: 0.8405 (t70) cc_final: 0.7974 (t0) REVERT: Q 110 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8399 (tp30) REVERT: R 1 MET cc_start: 0.7732 (tpp) cc_final: 0.7230 (tpp) REVERT: R 13 ARG cc_start: 0.8513 (ptm-80) cc_final: 0.7916 (ptm-80) REVERT: R 84 ARG cc_start: 0.8971 (ttp80) cc_final: 0.8653 (ttp80) REVERT: T 3 ARG cc_start: 0.6801 (OUTLIER) cc_final: 0.6346 (tpt-90) REVERT: T 8 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8117 (pp) REVERT: T 59 ASN cc_start: 0.8432 (p0) cc_final: 0.7966 (m110) REVERT: T 76 ARG cc_start: 0.8639 (tpt170) cc_final: 0.8214 (ttp-170) REVERT: U 5 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.8431 (ptp90) REVERT: U 8 ASP cc_start: 0.8862 (m-30) cc_final: 0.8483 (m-30) REVERT: U 39 ASN cc_start: 0.8243 (OUTLIER) cc_final: 0.7615 (p0) REVERT: U 78 LYS cc_start: 0.8197 (mtmm) cc_final: 0.7997 (mttp) REVERT: V 1 MET cc_start: 0.4244 (OUTLIER) cc_final: 0.2823 (mpp) REVERT: V 49 ASN cc_start: 0.8538 (p0) cc_final: 0.7988 (m-40) REVERT: V 55 GLU cc_start: 0.8751 (pm20) cc_final: 0.8409 (pm20) REVERT: V 69 GLU cc_start: 0.8380 (tm-30) cc_final: 0.8075 (tm-30) REVERT: V 80 HIS cc_start: 0.8418 (t70) cc_final: 0.8156 (t-90) REVERT: V 82 TYR cc_start: 0.8682 (p90) cc_final: 0.8432 (p90) REVERT: W 52 ASP cc_start: 0.9301 (t0) cc_final: 0.9073 (t0) REVERT: X 13 THR cc_start: 0.9116 (p) cc_final: 0.8855 (t) REVERT: Y 5 GLU cc_start: 0.6677 (mp0) cc_final: 0.6238 (mp0) REVERT: Y 17 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.7902 (pm20) REVERT: 0 11 LYS cc_start: 0.8635 (ttpp) cc_final: 0.8193 (tppt) REVERT: 0 12 ARG cc_start: 0.8675 (ptt90) cc_final: 0.8278 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9137 (t80) cc_final: 0.8906 (t80) REVERT: 0 54 ILE cc_start: 0.8207 (OUTLIER) cc_final: 0.7955 (pp) REVERT: 1 39 ASP cc_start: 0.8349 (t0) cc_final: 0.8130 (t0) REVERT: 2 1 MET cc_start: 0.7649 (mtp) cc_final: 0.7412 (mtp) REVERT: 2 29 GLN cc_start: 0.8681 (OUTLIER) cc_final: 0.8476 (pm20) REVERT: 3 14 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7680 (mmtp) REVERT: 6 12 ILE cc_start: 0.5867 (OUTLIER) cc_final: 0.5499 (tp) REVERT: 6 22 MET cc_start: 0.7960 (mtm) cc_final: 0.7458 (ptt) REVERT: 6 23 LYS cc_start: 0.7968 (tppt) cc_final: 0.7475 (tppt) REVERT: 6 35 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7685 (p0) REVERT: 6 41 HIS cc_start: 0.8262 (t70) cc_final: 0.7990 (t-170) outliers start: 447 outliers final: 353 residues processed: 1782 average time/residue: 1.3282 time to fit residues: 4108.6674 Evaluate side-chains 1925 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 1533 time to evaluate : 6.823 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 8 MET Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 107 ARG Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 188 SER Chi-restraints excluded: chain d residue 195 ASN Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 160 VAL Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 30 THR Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 47 GLU Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 8 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 100 ARG Chi-restraints excluded: chain n residue 3 GLN Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 18 GLN Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 125 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 203 VAL Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 319 ASP Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 330 ASN Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain C residue 39 SER Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 41 GLN Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 32 LEU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 140 ILE Chi-restraints excluded: chain I residue 77 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 17 LYS Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 GLU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET 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 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 15 ARG Chi-restraints excluded: chain O residue 19 GLN Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 15 SER Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 3 LYS Chi-restraints excluded: chain 6 residue 12 ILE Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 653 optimal weight: 10.0000 chunk 421 optimal weight: 6.9990 chunk 630 optimal weight: 10.0000 chunk 318 optimal weight: 7.9990 chunk 207 optimal weight: 0.7980 chunk 204 optimal weight: 5.9990 chunk 671 optimal weight: 10.0000 chunk 719 optimal weight: 10.0000 chunk 522 optimal weight: 10.0000 chunk 98 optimal weight: 10.0000 chunk 830 optimal weight: 8.9990 overall best weight: 6.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 40 GLN c 122 GLN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 129 ASN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 37 GLN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN ** z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 49 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 127 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN N 81 ASN ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 43 ASN V 88 HIS ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8444 moved from start: 0.3012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 166039 Z= 0.270 Angle : 0.685 21.345 247922 Z= 0.364 Chirality : 0.036 0.440 31486 Planarity : 0.006 0.128 13694 Dihedral : 22.928 179.688 81780 Min Nonbonded Distance : 1.846 Molprobity Statistics. All-atom Clashscore : 13.05 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.11 % Favored : 91.54 % Rotamer: Outliers : 8.58 % Allowed : 22.28 % Favored : 69.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % 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: -1.77 (0.10), residues: 6336 helix: -0.47 (0.11), residues: 2055 sheet: -0.97 (0.15), residues: 1072 loop : -1.70 (0.10), residues: 3209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP z 495 HIS 0.008 0.001 HIS J 40 PHE 0.019 0.002 PHE U 94 TYR 0.029 0.002 TYR R 2 ARG 0.021 0.001 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1997 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 1548 time to evaluate : 7.056 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: b 42 LEU cc_start: 0.8421 (mt) cc_final: 0.7484 (pt) REVERT: b 73 ARG cc_start: 0.6690 (ttm170) cc_final: 0.5976 (tpt90) REVERT: b 107 ARG cc_start: 0.6417 (OUTLIER) cc_final: 0.6039 (ttt-90) REVERT: b 131 LYS cc_start: 0.7505 (mmtt) cc_final: 0.6992 (tttp) REVERT: b 135 MET cc_start: 0.8092 (mmp) cc_final: 0.7823 (mmp) REVERT: b 178 LEU cc_start: 0.7811 (OUTLIER) cc_final: 0.7332 (pp) REVERT: b 191 ASP cc_start: 0.7315 (m-30) cc_final: 0.6863 (t0) REVERT: c 56 ILE cc_start: 0.9054 (OUTLIER) cc_final: 0.8807 (pt) REVERT: c 181 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9072 (mt) REVERT: c 182 ASP cc_start: 0.8635 (t0) cc_final: 0.8283 (t0) REVERT: d 43 ARG cc_start: 0.7276 (ppt-90) cc_final: 0.6049 (mmm160) REVERT: d 75 TYR cc_start: 0.9201 (t80) cc_final: 0.8884 (t80) REVERT: d 150 LYS cc_start: 0.7772 (mtmm) cc_final: 0.7278 (tptp) REVERT: d 177 MET cc_start: 0.5745 (mtm) cc_final: 0.5402 (mtt) REVERT: e 51 LYS cc_start: 0.8691 (ttmm) cc_final: 0.8465 (ttmm) REVERT: e 60 GLN cc_start: 0.8997 (tp-100) cc_final: 0.8648 (tm-30) REVERT: e 65 LYS cc_start: 0.8980 (pttt) cc_final: 0.8380 (ptpp) REVERT: f 1 MET cc_start: 0.7404 (tpt) cc_final: 0.7204 (tpt) REVERT: f 14 GLN cc_start: 0.8550 (OUTLIER) cc_final: 0.8150 (mp10) REVERT: f 23 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.7782 (tm-30) REVERT: f 38 ARG cc_start: 0.8589 (mpt90) cc_final: 0.7340 (mtm110) REVERT: f 59 TYR cc_start: 0.8728 (m-80) cc_final: 0.8426 (m-10) REVERT: f 62 MET cc_start: 0.9045 (mmm) cc_final: 0.8688 (mmm) REVERT: g 10 LYS cc_start: 0.6863 (mttm) cc_final: 0.6584 (mtpt) REVERT: g 12 LEU cc_start: 0.7745 (tt) cc_final: 0.7502 (tt) REVERT: g 20 GLU cc_start: 0.7920 (mm-30) cc_final: 0.7000 (mt-10) REVERT: g 39 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7797 (mt-10) REVERT: g 73 GLU cc_start: 0.9296 (tp30) cc_final: 0.9053 (tp30) REVERT: g 85 GLN cc_start: 0.8170 (mp10) cc_final: 0.7860 (mm-40) REVERT: g 115 MET cc_start: 0.9008 (tpt) cc_final: 0.8684 (tpp) REVERT: g 145 GLU cc_start: 0.8352 (tp30) cc_final: 0.7618 (pt0) REVERT: h 4 ASP cc_start: 0.8388 (t0) cc_final: 0.8004 (t0) REVERT: h 15 ASN cc_start: 0.8712 (OUTLIER) cc_final: 0.8475 (m-40) REVERT: h 41 GLU cc_start: 0.8917 (pp20) cc_final: 0.8559 (pp20) REVERT: h 46 GLU cc_start: 0.8795 (tp30) cc_final: 0.8429 (tp30) REVERT: h 68 LYS cc_start: 0.8252 (mtpt) cc_final: 0.7919 (mmtm) REVERT: h 75 GLN cc_start: 0.8214 (tt0) cc_final: 0.7697 (tm-30) REVERT: h 87 ARG cc_start: 0.8531 (mtm110) cc_final: 0.8206 (mtm180) REVERT: h 117 GLN cc_start: 0.8052 (OUTLIER) cc_final: 0.7243 (mp10) REVERT: i 96 GLU cc_start: 0.8598 (mp0) cc_final: 0.8140 (mp0) REVERT: j 15 HIS cc_start: 0.8496 (p-80) cc_final: 0.8156 (p-80) REVERT: j 45 ARG cc_start: 0.7919 (ttt-90) cc_final: 0.7622 (ttt180) REVERT: j 85 ASP cc_start: 0.8241 (t70) cc_final: 0.8021 (t0) REVERT: j 97 ASP cc_start: 0.8108 (OUTLIER) cc_final: 0.7880 (m-30) REVERT: k 37 GLN cc_start: 0.8601 (pt0) cc_final: 0.8339 (mm110) REVERT: k 67 GLU cc_start: 0.8928 (OUTLIER) cc_final: 0.8609 (pm20) REVERT: k 97 ARG cc_start: 0.7801 (mtt-85) cc_final: 0.7524 (mmt90) REVERT: k 105 ARG cc_start: 0.7099 (ttp80) cc_final: 0.6693 (tmm-80) REVERT: m 67 ASP cc_start: 0.8534 (OUTLIER) cc_final: 0.7887 (p0) REVERT: m 68 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8311 (mt) REVERT: n 25 GLU cc_start: 0.7759 (OUTLIER) cc_final: 0.6924 (pm20) REVERT: o 13 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: o 25 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.8036 (mp0) REVERT: o 37 HIS cc_start: 0.8189 (t-170) cc_final: 0.7590 (t-170) REVERT: o 39 GLN cc_start: 0.8026 (OUTLIER) cc_final: 0.7636 (pm20) REVERT: o 64 LYS cc_start: 0.8720 (mttt) cc_final: 0.8474 (mmtp) REVERT: p 14 ARG cc_start: 0.9117 (mtp85) cc_final: 0.8674 (ttt90) REVERT: p 75 ILE cc_start: 0.8533 (OUTLIER) cc_final: 0.8297 (tp) REVERT: p 79 ASN cc_start: 0.7785 (m110) cc_final: 0.7411 (m110) REVERT: q 8 GLN cc_start: 0.8295 (mm110) cc_final: 0.8008 (mm110) REVERT: q 18 LYS cc_start: 0.8370 (ttmt) cc_final: 0.7951 (ttpt) REVERT: q 76 ARG cc_start: 0.7468 (ttp80) cc_final: 0.7131 (mmp80) REVERT: r 29 LYS cc_start: 0.8902 (mtmm) cc_final: 0.8613 (mtpt) REVERT: r 37 LYS cc_start: 0.8712 (mmtt) cc_final: 0.8298 (mmmt) REVERT: r 47 ARG cc_start: 0.8090 (mmt-90) cc_final: 0.7638 (mmm160) REVERT: s 28 LYS cc_start: 0.8104 (mtmm) cc_final: 0.7113 (tttp) REVERT: s 33 TRP cc_start: 0.8680 (OUTLIER) cc_final: 0.8431 (m-10) REVERT: s 36 ARG cc_start: 0.9119 (ttp80) cc_final: 0.8552 (mtp-110) REVERT: s 63 ASP cc_start: 0.7280 (p0) cc_final: 0.6938 (p0) REVERT: t 14 GLU cc_start: 0.8889 (pt0) cc_final: 0.8480 (tt0) REVERT: t 59 ARG cc_start: 0.8807 (ttm110) cc_final: 0.8594 (ttm110) REVERT: u 44 ARG cc_start: 0.8086 (ppt170) cc_final: 0.7335 (ppt170) REVERT: z 18 GLN cc_start: 0.8146 (OUTLIER) cc_final: 0.7600 (tm-30) REVERT: z 30 GLU cc_start: 0.8197 (pt0) cc_final: 0.7943 (tm-30) REVERT: z 124 GLU cc_start: 0.8099 (tt0) cc_final: 0.7434 (tp30) REVERT: z 174 SER cc_start: 0.7760 (OUTLIER) cc_final: 0.7513 (p) REVERT: z 257 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8452 (pp) REVERT: z 374 GLU cc_start: 0.8702 (tm-30) cc_final: 0.7750 (pt0) REVERT: z 399 GLN cc_start: 0.6129 (tp-100) cc_final: 0.5777 (mm-40) REVERT: C 116 GLN cc_start: 0.8355 (pt0) cc_final: 0.7732 (pt0) REVERT: C 268 ARG cc_start: 0.8268 (tpt90) cc_final: 0.7763 (ttm-80) REVERT: D 59 ARG cc_start: 0.7675 (ttm170) cc_final: 0.7433 (mpp-170) REVERT: D 94 GLN cc_start: 0.8725 (tt0) cc_final: 0.8381 (tt0) REVERT: D 128 ARG cc_start: 0.7899 (tmt170) cc_final: 0.7303 (mtt90) REVERT: E 1 MET cc_start: 0.6100 (ttp) cc_final: 0.4764 (ttp) REVERT: E 12 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8096 (mp) REVERT: E 16 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7173 (mp0) REVERT: E 115 GLN cc_start: 0.8562 (mp10) cc_final: 0.8281 (mt0) REVERT: E 123 LYS cc_start: 0.8093 (tptm) cc_final: 0.7563 (mttt) REVERT: E 136 GLN cc_start: 0.7708 (tp-100) cc_final: 0.7457 (tp-100) REVERT: E 145 ASP cc_start: 0.8367 (p0) cc_final: 0.8083 (p0) REVERT: E 154 ASP cc_start: 0.7171 (t0) cc_final: 0.6773 (t0) REVERT: F 3 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8490 (mp) REVERT: F 93 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8044 (mp0) REVERT: F 174 PHE cc_start: 0.8174 (OUTLIER) cc_final: 0.7625 (m-10) REVERT: G 15 ASP cc_start: 0.6538 (OUTLIER) cc_final: 0.6283 (p0) REVERT: G 72 ASN cc_start: 0.9137 (t0) cc_final: 0.8582 (m-40) REVERT: G 94 ARG cc_start: 0.8576 (mmt-90) cc_final: 0.8325 (mmt180) REVERT: G 105 SER cc_start: 0.9088 (m) cc_final: 0.8814 (p) REVERT: G 151 ARG cc_start: 0.8471 (mtt90) cc_final: 0.8064 (mtp85) REVERT: G 154 GLU cc_start: 0.8064 (pm20) cc_final: 0.7678 (pm20) REVERT: I 41 PHE cc_start: 0.6105 (t80) cc_final: 0.5810 (t80) REVERT: I 116 MET cc_start: 0.4664 (mmp) cc_final: 0.3028 (ppp) REVERT: I 124 MET cc_start: 0.2187 (ptt) cc_final: 0.1840 (ptt) REVERT: H 15 LEU cc_start: 0.5743 (tt) cc_final: 0.5414 (mp) REVERT: H 17 ASP cc_start: 0.7469 (m-30) cc_final: 0.7164 (m-30) REVERT: J 80 HIS cc_start: 0.8063 (t-90) cc_final: 0.7718 (t-90) REVERT: J 98 GLU cc_start: 0.8524 (mp0) cc_final: 0.8280 (mm-30) REVERT: K 92 GLU cc_start: 0.7269 (mp0) cc_final: 0.6956 (mp0) REVERT: K 93 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7465 (tp40) REVERT: L 106 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.8342 (tt0) REVERT: M 6 ARG cc_start: 0.7963 (ptt-90) cc_final: 0.7539 (ttp80) REVERT: M 53 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.8242 (mmm) REVERT: M 75 GLU cc_start: 0.9184 (pm20) cc_final: 0.8920 (pm20) REVERT: M 84 LYS cc_start: 0.8903 (mptt) cc_final: 0.8090 (tptm) REVERT: M 90 GLU cc_start: 0.8635 (mm-30) cc_final: 0.8245 (mm-30) REVERT: M 136 MET cc_start: 0.6919 (ptp) cc_final: 0.5548 (mmm) REVERT: O 55 GLU cc_start: 0.8492 (tp30) cc_final: 0.8279 (tp30) REVERT: O 64 TYR cc_start: 0.8658 (t80) cc_final: 0.8144 (t80) REVERT: O 76 LYS cc_start: 0.8404 (mtmm) cc_final: 0.7718 (tmtt) REVERT: P 9 GLN cc_start: 0.8110 (pm20) cc_final: 0.7492 (mp10) REVERT: P 80 VAL cc_start: 0.9231 (t) cc_final: 0.8870 (m) REVERT: P 99 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8982 (pp) REVERT: P 110 LYS cc_start: 0.8561 (pttp) cc_final: 0.8241 (ttmt) REVERT: Q 101 ASP cc_start: 0.8405 (t70) cc_final: 0.7957 (t0) REVERT: Q 110 GLU cc_start: 0.8689 (tm-30) cc_final: 0.8367 (tp30) REVERT: R 1 MET cc_start: 0.7760 (tpp) cc_final: 0.7202 (tpp) REVERT: R 13 ARG cc_start: 0.8570 (ptm-80) cc_final: 0.8005 (ptm-80) REVERT: R 84 ARG cc_start: 0.8977 (ttp80) cc_final: 0.8670 (ttp80) REVERT: T 3 ARG cc_start: 0.6806 (OUTLIER) cc_final: 0.6364 (tpt-90) REVERT: T 8 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8113 (pp) REVERT: T 24 MET cc_start: 0.8729 (mmp) cc_final: 0.7790 (mmm) REVERT: T 59 ASN cc_start: 0.8413 (p0) cc_final: 0.7988 (m110) REVERT: T 76 ARG cc_start: 0.8657 (tpt170) cc_final: 0.8203 (ttp-170) REVERT: U 8 ASP cc_start: 0.8878 (m-30) cc_final: 0.8500 (m-30) REVERT: V 1 MET cc_start: 0.4242 (OUTLIER) cc_final: 0.2838 (mpp) REVERT: V 49 ASN cc_start: 0.8703 (p0) cc_final: 0.7951 (m-40) REVERT: V 55 GLU cc_start: 0.8736 (pm20) cc_final: 0.8400 (pm20) REVERT: V 80 HIS cc_start: 0.8496 (t70) cc_final: 0.8190 (t-90) REVERT: V 82 TYR cc_start: 0.8634 (p90) cc_final: 0.8396 (p90) REVERT: X 13 THR cc_start: 0.9115 (p) cc_final: 0.8860 (t) REVERT: Y 5 GLU cc_start: 0.6804 (mp0) cc_final: 0.6343 (mp0) REVERT: Y 17 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7954 (pm20) REVERT: 0 11 LYS cc_start: 0.8633 (ttpp) cc_final: 0.8192 (tppt) REVERT: 0 12 ARG cc_start: 0.8556 (ptt90) cc_final: 0.8168 (ptt-90) REVERT: 0 54 ILE cc_start: 0.8166 (OUTLIER) cc_final: 0.7956 (pp) REVERT: 1 39 ASP cc_start: 0.8338 (t0) cc_final: 0.8115 (t0) REVERT: 2 1 MET cc_start: 0.7680 (mtp) cc_final: 0.7468 (mtp) REVERT: 2 29 GLN cc_start: 0.8673 (OUTLIER) cc_final: 0.8466 (pm20) REVERT: 3 14 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7656 (mmtp) REVERT: 6 22 MET cc_start: 0.7967 (mtm) cc_final: 0.7500 (ptt) REVERT: 6 23 LYS cc_start: 0.7993 (tppt) cc_final: 0.7505 (tppt) REVERT: 6 35 ASP cc_start: 0.7925 (OUTLIER) cc_final: 0.7677 (p0) REVERT: 6 41 HIS cc_start: 0.8281 (t70) cc_final: 0.8069 (t-170) outliers start: 449 outliers final: 364 residues processed: 1762 average time/residue: 1.3599 time to fit residues: 4161.2757 Evaluate side-chains 1921 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1522 time to evaluate : 6.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 107 ARG Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 40 GLN Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 129 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 188 SER Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 160 VAL Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 47 GLU Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 79 ARG Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 8 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 97 ASP Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 100 ARG Chi-restraints excluded: chain n residue 3 GLN Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 46 LYS Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain o residue 70 LYS Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain p residue 78 VAL Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 22 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 GLU Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 18 GLN Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 125 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 203 VAL Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 319 ASP Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 330 ASN Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain z residue 518 THR Chi-restraints excluded: chain C residue 39 SER Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 77 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 48 VAL Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 17 LYS Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 GLU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET 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 54 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 19 GLN Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 20 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 15 SER Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 3 LYS Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 960 optimal weight: 7.9990 chunk 1012 optimal weight: 10.0000 chunk 923 optimal weight: 10.0000 chunk 984 optimal weight: 3.9990 chunk 1011 optimal weight: 5.9990 chunk 592 optimal weight: 10.0000 chunk 428 optimal weight: 10.0000 chunk 772 optimal weight: 3.9990 chunk 302 optimal weight: 6.9990 chunk 889 optimal weight: 8.9990 chunk 931 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 40 GLN c 122 GLN d 39 GLN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 37 GLN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 48 GLN ** n 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN ** z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 49 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN G 19 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 ASN M 17 ASN N 81 ASN O 19 GLN ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.3093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 166039 Z= 0.259 Angle : 0.680 21.153 247922 Z= 0.361 Chirality : 0.036 0.436 31486 Planarity : 0.006 0.127 13694 Dihedral : 22.928 179.742 81780 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.30 % Allowed : 7.99 % Favored : 91.71 % Rotamer: Outliers : 8.31 % Allowed : 22.76 % Favored : 68.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % 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: -1.77 (0.10), residues: 6336 helix: -0.45 (0.11), residues: 2056 sheet: -0.98 (0.15), residues: 1074 loop : -1.71 (0.10), residues: 3206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP z 495 HIS 0.008 0.001 HIS J 40 PHE 0.022 0.002 PHE U 94 TYR 0.031 0.002 TYR R 2 ARG 0.015 0.001 ARG 4 4 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1987 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1552 time to evaluate : 6.834 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: b 42 LEU cc_start: 0.8427 (mt) cc_final: 0.7485 (pt) REVERT: b 73 ARG cc_start: 0.6676 (ttm170) cc_final: 0.5950 (tpt90) REVERT: b 107 ARG cc_start: 0.6411 (OUTLIER) cc_final: 0.6022 (mmt-90) REVERT: b 131 LYS cc_start: 0.7518 (mmtt) cc_final: 0.7128 (tttp) REVERT: b 178 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7229 (pp) REVERT: b 191 ASP cc_start: 0.7307 (m-30) cc_final: 0.6868 (t0) REVERT: c 56 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8837 (pt) REVERT: c 181 ILE cc_start: 0.9364 (OUTLIER) cc_final: 0.9070 (mt) REVERT: c 182 ASP cc_start: 0.8634 (t0) cc_final: 0.8292 (t0) REVERT: d 43 ARG cc_start: 0.7233 (ppt-90) cc_final: 0.6064 (mmm160) REVERT: d 70 GLN cc_start: 0.8729 (OUTLIER) cc_final: 0.8372 (mt0) REVERT: d 75 TYR cc_start: 0.9189 (t80) cc_final: 0.8863 (t80) REVERT: d 150 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7281 (tptp) REVERT: d 177 MET cc_start: 0.5595 (mtm) cc_final: 0.5244 (mtt) REVERT: e 60 GLN cc_start: 0.8998 (tp-100) cc_final: 0.8647 (tm-30) REVERT: e 61 LYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7969 (ptpp) REVERT: e 65 LYS cc_start: 0.8983 (pttt) cc_final: 0.8382 (ptpp) REVERT: f 4 TYR cc_start: 0.8840 (m-80) cc_final: 0.8375 (m-10) REVERT: f 14 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8168 (mp10) REVERT: f 23 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.7767 (tm-30) REVERT: f 38 ARG cc_start: 0.8640 (mpt90) cc_final: 0.7428 (mtm110) REVERT: f 59 TYR cc_start: 0.8683 (m-80) cc_final: 0.8384 (m-10) REVERT: g 10 LYS cc_start: 0.6724 (mttm) cc_final: 0.6482 (mtpt) REVERT: g 12 LEU cc_start: 0.7764 (tt) cc_final: 0.7520 (tt) REVERT: g 20 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7000 (mt-10) REVERT: g 39 GLU cc_start: 0.8251 (tm-30) cc_final: 0.7807 (mt-10) REVERT: g 73 GLU cc_start: 0.9309 (tp30) cc_final: 0.9105 (tp30) REVERT: g 85 GLN cc_start: 0.8164 (mp10) cc_final: 0.7854 (mm-40) REVERT: g 115 MET cc_start: 0.8988 (tpt) cc_final: 0.8672 (tpp) REVERT: g 145 GLU cc_start: 0.8351 (tp30) cc_final: 0.7622 (pt0) REVERT: h 4 ASP cc_start: 0.8384 (t0) cc_final: 0.8001 (t0) REVERT: h 15 ASN cc_start: 0.8745 (OUTLIER) cc_final: 0.8470 (m-40) REVERT: h 41 GLU cc_start: 0.8919 (pp20) cc_final: 0.8673 (pp20) REVERT: h 46 GLU cc_start: 0.8796 (tp30) cc_final: 0.8429 (tp30) REVERT: h 68 LYS cc_start: 0.8247 (mtpt) cc_final: 0.7914 (mmtm) REVERT: h 75 GLN cc_start: 0.8219 (tt0) cc_final: 0.7682 (tm-30) REVERT: h 87 ARG cc_start: 0.8540 (mtm110) cc_final: 0.8217 (mtm180) REVERT: h 117 GLN cc_start: 0.8048 (OUTLIER) cc_final: 0.7240 (mp10) REVERT: i 96 GLU cc_start: 0.8603 (mp0) cc_final: 0.8149 (mp0) REVERT: j 45 ARG cc_start: 0.7913 (ttt-90) cc_final: 0.7624 (ttt180) REVERT: j 85 ASP cc_start: 0.8240 (t70) cc_final: 0.7996 (t0) REVERT: k 37 GLN cc_start: 0.8585 (pt0) cc_final: 0.8362 (mm110) REVERT: k 67 GLU cc_start: 0.8925 (OUTLIER) cc_final: 0.8626 (pm20) REVERT: k 97 ARG cc_start: 0.7737 (mtt-85) cc_final: 0.7501 (mmt90) REVERT: k 105 ARG cc_start: 0.7075 (ttp80) cc_final: 0.6662 (tmm-80) REVERT: m 67 ASP cc_start: 0.8530 (OUTLIER) cc_final: 0.7882 (p0) REVERT: m 68 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8366 (mt) REVERT: n 25 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.6924 (pm20) REVERT: o 13 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7164 (mp0) REVERT: o 25 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8052 (mp0) REVERT: o 37 HIS cc_start: 0.8213 (t-170) cc_final: 0.7597 (t-170) REVERT: o 39 GLN cc_start: 0.7991 (OUTLIER) cc_final: 0.7591 (pm20) REVERT: o 64 LYS cc_start: 0.8716 (mttt) cc_final: 0.8474 (mmtp) REVERT: p 14 ARG cc_start: 0.9064 (mtp85) cc_final: 0.8633 (ttt90) REVERT: p 75 ILE cc_start: 0.8530 (OUTLIER) cc_final: 0.8293 (tp) REVERT: p 79 ASN cc_start: 0.7763 (m110) cc_final: 0.7392 (m110) REVERT: q 8 GLN cc_start: 0.8298 (mm110) cc_final: 0.8018 (mm110) REVERT: q 18 LYS cc_start: 0.8423 (ttmt) cc_final: 0.7963 (ttpt) REVERT: q 76 ARG cc_start: 0.7441 (ttp80) cc_final: 0.7017 (mmp80) REVERT: r 29 LYS cc_start: 0.8921 (mtmm) cc_final: 0.8627 (mtpt) REVERT: r 37 LYS cc_start: 0.8711 (mmtt) cc_final: 0.8279 (mmmt) REVERT: r 47 ARG cc_start: 0.8088 (mmt-90) cc_final: 0.7636 (mmm160) REVERT: s 28 LYS cc_start: 0.8116 (mtmm) cc_final: 0.7112 (tttp) REVERT: s 33 TRP cc_start: 0.8687 (OUTLIER) cc_final: 0.8406 (m-10) REVERT: t 14 GLU cc_start: 0.8882 (pt0) cc_final: 0.8476 (tt0) REVERT: t 59 ARG cc_start: 0.8774 (ttm110) cc_final: 0.8552 (ttm110) REVERT: u 44 ARG cc_start: 0.8091 (ppt170) cc_final: 0.7330 (ppt170) REVERT: z 18 GLN cc_start: 0.8141 (OUTLIER) cc_final: 0.7601 (tm-30) REVERT: z 30 GLU cc_start: 0.8165 (pt0) cc_final: 0.7927 (tm-30) REVERT: z 124 GLU cc_start: 0.8096 (tt0) cc_final: 0.7430 (tp30) REVERT: z 174 SER cc_start: 0.7729 (OUTLIER) cc_final: 0.7482 (p) REVERT: z 257 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8447 (pp) REVERT: z 374 GLU cc_start: 0.8673 (tm-30) cc_final: 0.7769 (pt0) REVERT: z 399 GLN cc_start: 0.6130 (tp-100) cc_final: 0.5778 (mm-40) REVERT: C 116 GLN cc_start: 0.8351 (pt0) cc_final: 0.7727 (pt0) REVERT: C 268 ARG cc_start: 0.8303 (tpt90) cc_final: 0.7824 (ttm-80) REVERT: D 59 ARG cc_start: 0.7678 (ttm170) cc_final: 0.7427 (mpp-170) REVERT: D 94 GLN cc_start: 0.8731 (tt0) cc_final: 0.8390 (tt0) REVERT: D 128 ARG cc_start: 0.7902 (tmt170) cc_final: 0.7312 (mtt90) REVERT: E 1 MET cc_start: 0.6109 (ttp) cc_final: 0.4767 (ttp) REVERT: E 12 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8079 (mp) REVERT: E 16 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7124 (mp0) REVERT: E 115 GLN cc_start: 0.8574 (mp10) cc_final: 0.8291 (mt0) REVERT: E 123 LYS cc_start: 0.8125 (tptm) cc_final: 0.7586 (mttt) REVERT: E 145 ASP cc_start: 0.8363 (p0) cc_final: 0.8078 (p0) REVERT: E 154 ASP cc_start: 0.7174 (t0) cc_final: 0.6773 (t0) REVERT: F 31 GLU cc_start: 0.8863 (pm20) cc_final: 0.8653 (mp0) REVERT: F 93 GLU cc_start: 0.8497 (tm-30) cc_final: 0.8046 (mp0) REVERT: F 100 GLU cc_start: 0.9312 (tt0) cc_final: 0.9077 (mt-10) REVERT: F 132 ARG cc_start: 0.6929 (mmt-90) cc_final: 0.6590 (mmm160) REVERT: F 158 THR cc_start: 0.9226 (OUTLIER) cc_final: 0.8934 (p) REVERT: F 174 PHE cc_start: 0.8175 (OUTLIER) cc_final: 0.7595 (m-10) REVERT: G 72 ASN cc_start: 0.9134 (t0) cc_final: 0.8563 (m-40) REVERT: G 105 SER cc_start: 0.9077 (m) cc_final: 0.8833 (p) REVERT: G 151 ARG cc_start: 0.8452 (mtt90) cc_final: 0.8205 (mtp85) REVERT: G 154 GLU cc_start: 0.8045 (pm20) cc_final: 0.7662 (pm20) REVERT: I 41 PHE cc_start: 0.6100 (t80) cc_final: 0.5826 (t80) REVERT: I 116 MET cc_start: 0.4847 (mmp) cc_final: 0.3198 (ppp) REVERT: I 124 MET cc_start: 0.2218 (ptt) cc_final: 0.1884 (ptt) REVERT: H 15 LEU cc_start: 0.5741 (tt) cc_final: 0.5414 (mp) REVERT: H 17 ASP cc_start: 0.7525 (m-30) cc_final: 0.7220 (m-30) REVERT: J 80 HIS cc_start: 0.7971 (t-90) cc_final: 0.7665 (t-90) REVERT: J 98 GLU cc_start: 0.8533 (mp0) cc_final: 0.8289 (mm-30) REVERT: K 40 LYS cc_start: 0.9075 (ttmm) cc_final: 0.8829 (mtpp) REVERT: K 92 GLU cc_start: 0.7240 (mp0) cc_final: 0.6960 (mp0) REVERT: K 93 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7445 (tp40) REVERT: K 112 PHE cc_start: 0.8479 (m-10) cc_final: 0.7849 (m-10) REVERT: L 106 GLU cc_start: 0.8552 (OUTLIER) cc_final: 0.8294 (tt0) REVERT: M 6 ARG cc_start: 0.7946 (ptt-90) cc_final: 0.7524 (ttp80) REVERT: M 53 MET cc_start: 0.8538 (OUTLIER) cc_final: 0.8211 (mmm) REVERT: M 75 GLU cc_start: 0.9159 (pm20) cc_final: 0.8891 (pm20) REVERT: M 84 LYS cc_start: 0.8897 (mptt) cc_final: 0.8088 (tptm) REVERT: M 90 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8249 (mm-30) REVERT: M 136 MET cc_start: 0.6959 (ptp) cc_final: 0.5742 (mmm) REVERT: O 55 GLU cc_start: 0.8493 (tp30) cc_final: 0.8284 (tp30) REVERT: O 64 TYR cc_start: 0.8713 (t80) cc_final: 0.8098 (t80) REVERT: O 76 LYS cc_start: 0.8398 (mtmm) cc_final: 0.7716 (tmtt) REVERT: O 85 LYS cc_start: 0.7858 (mptt) cc_final: 0.7637 (mmtp) REVERT: P 9 GLN cc_start: 0.8090 (pm20) cc_final: 0.7478 (mp10) REVERT: P 80 VAL cc_start: 0.9232 (t) cc_final: 0.8875 (m) REVERT: P 99 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8979 (pp) REVERT: P 110 LYS cc_start: 0.8545 (pttp) cc_final: 0.8214 (ttmt) REVERT: Q 101 ASP cc_start: 0.8400 (t70) cc_final: 0.7969 (t0) REVERT: Q 110 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8346 (tp30) REVERT: R 1 MET cc_start: 0.7691 (tpp) cc_final: 0.7195 (tpp) REVERT: R 13 ARG cc_start: 0.8564 (ptm-80) cc_final: 0.8012 (ptm-80) REVERT: R 84 ARG cc_start: 0.8974 (ttp80) cc_final: 0.8664 (ttp80) REVERT: T 3 ARG cc_start: 0.6835 (OUTLIER) cc_final: 0.6408 (tpt-90) REVERT: T 8 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8175 (pp) REVERT: T 24 MET cc_start: 0.8771 (mmp) cc_final: 0.7868 (mmm) REVERT: T 59 ASN cc_start: 0.8432 (p0) cc_final: 0.8026 (m110) REVERT: T 76 ARG cc_start: 0.8677 (tpt170) cc_final: 0.8207 (ttp-170) REVERT: U 8 ASP cc_start: 0.8875 (m-30) cc_final: 0.8505 (m-30) REVERT: U 39 ASN cc_start: 0.8234 (OUTLIER) cc_final: 0.7393 (p0) REVERT: V 1 MET cc_start: 0.4406 (OUTLIER) cc_final: 0.2816 (mpp) REVERT: V 49 ASN cc_start: 0.8626 (p0) cc_final: 0.7943 (m-40) REVERT: V 55 GLU cc_start: 0.8706 (pm20) cc_final: 0.8334 (pm20) REVERT: V 80 HIS cc_start: 0.8480 (t70) cc_final: 0.8161 (t-90) REVERT: V 82 TYR cc_start: 0.8631 (p90) cc_final: 0.8425 (p90) REVERT: X 13 THR cc_start: 0.9108 (p) cc_final: 0.8860 (t) REVERT: Y 17 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.7899 (pm20) REVERT: Z 57 GLU cc_start: 0.6466 (tp30) cc_final: 0.6059 (tp30) REVERT: 0 11 LYS cc_start: 0.8626 (ttpp) cc_final: 0.8186 (tppt) REVERT: 0 12 ARG cc_start: 0.8535 (ptt90) cc_final: 0.8150 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9127 (t80) cc_final: 0.8860 (t80) REVERT: 0 54 ILE cc_start: 0.8171 (OUTLIER) cc_final: 0.7954 (pp) REVERT: 1 39 ASP cc_start: 0.8336 (t0) cc_final: 0.8112 (t0) REVERT: 2 1 MET cc_start: 0.7694 (mtp) cc_final: 0.7488 (mtp) REVERT: 2 29 GLN cc_start: 0.8675 (OUTLIER) cc_final: 0.8469 (pm20) REVERT: 3 14 LYS cc_start: 0.8283 (ttpp) cc_final: 0.7993 (tppt) REVERT: 6 22 MET cc_start: 0.7901 (mtm) cc_final: 0.7495 (ptt) REVERT: 6 23 LYS cc_start: 0.8019 (tppt) cc_final: 0.7548 (tppt) REVERT: 6 35 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7675 (p0) outliers start: 435 outliers final: 363 residues processed: 1762 average time/residue: 1.3385 time to fit residues: 4101.1227 Evaluate side-chains 1928 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1529 time to evaluate : 6.099 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 107 ARG Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 39 GLN Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 129 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 188 SER Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 61 LYS Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 160 VAL Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 76 ARG Chi-restraints excluded: chain h residue 79 ARG Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 8 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 100 ARG Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 46 LYS Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain p residue 78 VAL Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 22 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 GLU Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 18 GLN Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 203 VAL Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 304 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 319 ASP Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 330 ASN Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain z residue 518 THR Chi-restraints excluded: chain C residue 39 SER Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 176 ASP Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 77 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 48 VAL Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 17 LYS Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 GLU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET 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 43 GLU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 19 GLN Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 20 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 3 LYS Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 980 optimal weight: 0.7980 chunk 646 optimal weight: 10.0000 chunk 1040 optimal weight: 7.9990 chunk 635 optimal weight: 20.0000 chunk 493 optimal weight: 20.0000 chunk 723 optimal weight: 10.0000 chunk 1091 optimal weight: 30.0000 chunk 1004 optimal weight: 3.9990 chunk 869 optimal weight: 3.9990 chunk 90 optimal weight: 10.0000 chunk 671 optimal weight: 10.0000 overall best weight: 5.3590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 40 GLN c 122 GLN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 37 GLN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN ** z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 49 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN V 12 GLN V 88 HIS ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 5 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8439 moved from start: 0.3100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.221 166039 Z= 0.270 Angle : 0.717 59.167 247922 Z= 0.388 Chirality : 0.036 0.435 31486 Planarity : 0.006 0.140 13694 Dihedral : 22.929 179.738 81780 Min Nonbonded Distance : 1.762 Molprobity Statistics. All-atom Clashscore : 13.62 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.05 % Favored : 91.65 % Rotamer: Outliers : 8.06 % Allowed : 23.16 % Favored : 68.78 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.45 % 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: -1.77 (0.10), residues: 6336 helix: -0.45 (0.11), residues: 2056 sheet: -0.99 (0.15), residues: 1074 loop : -1.71 (0.10), residues: 3206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP z 495 HIS 0.007 0.001 HIS k 23 PHE 0.022 0.002 PHE U 94 TYR 0.028 0.002 TYR R 2 ARG 0.013 0.001 ARG 4 4 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12672 Ramachandran restraints generated. 6336 Oldfield, 0 Emsley, 6336 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1950 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 1528 time to evaluate : 6.859 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 42 LEU cc_start: 0.8427 (mt) cc_final: 0.7483 (pt) REVERT: b 73 ARG cc_start: 0.6692 (ttm170) cc_final: 0.5950 (tpt90) REVERT: b 77 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7070 (mm-30) REVERT: b 107 ARG cc_start: 0.6314 (OUTLIER) cc_final: 0.6030 (mmt-90) REVERT: b 131 LYS cc_start: 0.7483 (mmtt) cc_final: 0.7091 (tttp) REVERT: b 178 LEU cc_start: 0.7729 (OUTLIER) cc_final: 0.7229 (pp) REVERT: b 191 ASP cc_start: 0.7310 (m-30) cc_final: 0.6870 (t0) REVERT: c 56 ILE cc_start: 0.9043 (OUTLIER) cc_final: 0.8833 (pt) REVERT: c 181 ILE cc_start: 0.9363 (OUTLIER) cc_final: 0.9069 (mt) REVERT: c 182 ASP cc_start: 0.8634 (t0) cc_final: 0.8292 (t0) REVERT: d 43 ARG cc_start: 0.7236 (ppt-90) cc_final: 0.6065 (mmm160) REVERT: d 70 GLN cc_start: 0.8715 (OUTLIER) cc_final: 0.8373 (mt0) REVERT: d 75 TYR cc_start: 0.9189 (t80) cc_final: 0.8858 (t80) REVERT: d 150 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7282 (tptp) REVERT: d 177 MET cc_start: 0.5592 (mtm) cc_final: 0.5242 (mtt) REVERT: e 60 GLN cc_start: 0.9000 (tp-100) cc_final: 0.8646 (tm-30) REVERT: e 61 LYS cc_start: 0.8260 (OUTLIER) cc_final: 0.8005 (ptpt) REVERT: e 65 LYS cc_start: 0.8982 (pttt) cc_final: 0.8382 (ptpp) REVERT: f 4 TYR cc_start: 0.8842 (m-80) cc_final: 0.8373 (m-10) REVERT: f 14 GLN cc_start: 0.8562 (OUTLIER) cc_final: 0.8171 (mp10) REVERT: f 23 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.7771 (tm-30) REVERT: f 59 TYR cc_start: 0.8684 (m-80) cc_final: 0.8384 (m-10) REVERT: g 4 ARG cc_start: 0.5625 (mpt180) cc_final: 0.5294 (mmm160) REVERT: g 10 LYS cc_start: 0.6723 (mttm) cc_final: 0.6484 (mtpt) REVERT: g 12 LEU cc_start: 0.7761 (tt) cc_final: 0.7520 (tt) REVERT: g 20 GLU cc_start: 0.7900 (mm-30) cc_final: 0.6999 (mt-10) REVERT: g 39 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7810 (mt-10) REVERT: g 73 GLU cc_start: 0.9308 (tp30) cc_final: 0.9103 (tp30) REVERT: g 85 GLN cc_start: 0.8162 (mp10) cc_final: 0.7851 (mm-40) REVERT: g 115 MET cc_start: 0.8987 (tpt) cc_final: 0.8672 (tpp) REVERT: g 145 GLU cc_start: 0.8351 (tp30) cc_final: 0.7625 (pt0) REVERT: h 4 ASP cc_start: 0.8381 (t0) cc_final: 0.8018 (t0) REVERT: h 15 ASN cc_start: 0.8744 (OUTLIER) cc_final: 0.8469 (m-40) REVERT: h 41 GLU cc_start: 0.8921 (pp20) cc_final: 0.8673 (pp20) REVERT: h 46 GLU cc_start: 0.8796 (tp30) cc_final: 0.8428 (tp30) REVERT: h 68 LYS cc_start: 0.8243 (mtpt) cc_final: 0.7913 (mmtm) REVERT: h 75 GLN cc_start: 0.8217 (tt0) cc_final: 0.7683 (tm-30) REVERT: h 87 ARG cc_start: 0.8541 (mtm110) cc_final: 0.8218 (mtm180) REVERT: h 117 GLN cc_start: 0.8050 (OUTLIER) cc_final: 0.7240 (mp10) REVERT: i 96 GLU cc_start: 0.8608 (mp0) cc_final: 0.8149 (mp0) REVERT: j 45 ARG cc_start: 0.7912 (ttt-90) cc_final: 0.7624 (ttt180) REVERT: j 85 ASP cc_start: 0.8240 (t70) cc_final: 0.7995 (t0) REVERT: k 37 GLN cc_start: 0.8624 (pt0) cc_final: 0.8336 (mm110) REVERT: k 67 GLU cc_start: 0.8933 (OUTLIER) cc_final: 0.8617 (pm20) REVERT: k 97 ARG cc_start: 0.7736 (mtt-85) cc_final: 0.7500 (mmt90) REVERT: k 105 ARG cc_start: 0.7074 (ttp80) cc_final: 0.6659 (tmm-80) REVERT: m 67 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.7881 (p0) REVERT: m 68 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8365 (mt) REVERT: n 25 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.6923 (pm20) REVERT: o 13 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7164 (mp0) REVERT: o 25 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8053 (mp0) REVERT: o 37 HIS cc_start: 0.8213 (t-170) cc_final: 0.7595 (t-170) REVERT: o 39 GLN cc_start: 0.7990 (OUTLIER) cc_final: 0.7590 (pm20) REVERT: o 64 LYS cc_start: 0.8715 (mttt) cc_final: 0.8472 (mmtp) REVERT: p 75 ILE cc_start: 0.8530 (OUTLIER) cc_final: 0.8292 (tp) REVERT: p 79 ASN cc_start: 0.7762 (m110) cc_final: 0.7392 (m110) REVERT: q 8 GLN cc_start: 0.8289 (mm110) cc_final: 0.8017 (mm110) REVERT: q 18 LYS cc_start: 0.8418 (ttmt) cc_final: 0.7981 (ttpt) REVERT: q 76 ARG cc_start: 0.7432 (ttp80) cc_final: 0.7013 (mmp80) REVERT: r 29 LYS cc_start: 0.8921 (mtmm) cc_final: 0.8631 (mtpt) REVERT: r 47 ARG cc_start: 0.8087 (mmt-90) cc_final: 0.7635 (mmm160) REVERT: s 28 LYS cc_start: 0.8116 (mtmm) cc_final: 0.7113 (tttp) REVERT: s 33 TRP cc_start: 0.8685 (OUTLIER) cc_final: 0.8405 (m-10) REVERT: t 14 GLU cc_start: 0.8881 (pt0) cc_final: 0.8476 (tt0) REVERT: t 59 ARG cc_start: 0.8773 (ttm110) cc_final: 0.8549 (ttm110) REVERT: u 44 ARG cc_start: 0.8091 (ppt170) cc_final: 0.7329 (ppt170) REVERT: z 18 GLN cc_start: 0.8141 (OUTLIER) cc_final: 0.7601 (tm-30) REVERT: z 30 GLU cc_start: 0.8163 (pt0) cc_final: 0.7925 (tm-30) REVERT: z 124 GLU cc_start: 0.8095 (tt0) cc_final: 0.7430 (tp30) REVERT: z 174 SER cc_start: 0.7728 (OUTLIER) cc_final: 0.7481 (p) REVERT: z 257 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8445 (pp) REVERT: z 374 GLU cc_start: 0.8671 (tm-30) cc_final: 0.7766 (pt0) REVERT: z 399 GLN cc_start: 0.6131 (tp-100) cc_final: 0.5777 (mm-40) REVERT: C 116 GLN cc_start: 0.8353 (pt0) cc_final: 0.7727 (pt0) REVERT: C 268 ARG cc_start: 0.8304 (tpt90) cc_final: 0.7824 (ttm-80) REVERT: D 59 ARG cc_start: 0.7678 (ttm170) cc_final: 0.7427 (mpp-170) REVERT: D 94 GLN cc_start: 0.8731 (tt0) cc_final: 0.8364 (tt0) REVERT: D 128 ARG cc_start: 0.7904 (tmt170) cc_final: 0.7311 (mtt90) REVERT: E 1 MET cc_start: 0.6118 (ttp) cc_final: 0.4756 (ttp) REVERT: E 12 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.8082 (mp) REVERT: E 16 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7057 (mp0) REVERT: E 115 GLN cc_start: 0.8574 (mp10) cc_final: 0.8290 (mt0) REVERT: E 123 LYS cc_start: 0.8124 (tptm) cc_final: 0.7586 (mttt) REVERT: E 145 ASP cc_start: 0.8360 (p0) cc_final: 0.8077 (p0) REVERT: E 154 ASP cc_start: 0.7174 (t0) cc_final: 0.6772 (t0) REVERT: F 3 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8444 (mp) REVERT: F 31 GLU cc_start: 0.8861 (pm20) cc_final: 0.8650 (mp0) REVERT: F 93 GLU cc_start: 0.8494 (tm-30) cc_final: 0.8043 (mp0) REVERT: F 100 GLU cc_start: 0.9311 (tt0) cc_final: 0.9073 (mt-10) REVERT: F 132 ARG cc_start: 0.6927 (mmt-90) cc_final: 0.6590 (mmm160) REVERT: F 158 THR cc_start: 0.9225 (OUTLIER) cc_final: 0.8932 (p) REVERT: F 174 PHE cc_start: 0.8174 (OUTLIER) cc_final: 0.7595 (m-10) REVERT: G 72 ASN cc_start: 0.9134 (t0) cc_final: 0.8564 (m-40) REVERT: G 105 SER cc_start: 0.9071 (m) cc_final: 0.8835 (p) REVERT: G 151 ARG cc_start: 0.8450 (mtt90) cc_final: 0.8206 (mtp85) REVERT: G 154 GLU cc_start: 0.8044 (pm20) cc_final: 0.7662 (pm20) REVERT: I 41 PHE cc_start: 0.6105 (t80) cc_final: 0.5824 (t80) REVERT: I 116 MET cc_start: 0.4845 (mmp) cc_final: 0.3197 (ppp) REVERT: I 124 MET cc_start: 0.2221 (ptt) cc_final: 0.1884 (ptt) REVERT: H 15 LEU cc_start: 0.5737 (tt) cc_final: 0.5415 (mp) REVERT: H 17 ASP cc_start: 0.7524 (m-30) cc_final: 0.7219 (m-30) REVERT: J 80 HIS cc_start: 0.7970 (t-90) cc_final: 0.7662 (t-90) REVERT: J 98 GLU cc_start: 0.8529 (mp0) cc_final: 0.8285 (mm-30) REVERT: K 40 LYS cc_start: 0.9075 (ttmm) cc_final: 0.8828 (mtpp) REVERT: K 92 GLU cc_start: 0.7246 (mp0) cc_final: 0.6911 (mp0) REVERT: K 93 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7445 (tp40) REVERT: K 111 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.7852 (ptpt) REVERT: K 112 PHE cc_start: 0.8442 (m-10) cc_final: 0.7928 (m-10) REVERT: L 106 GLU cc_start: 0.8551 (OUTLIER) cc_final: 0.8293 (tt0) REVERT: M 6 ARG cc_start: 0.7946 (ptt-90) cc_final: 0.7523 (ttp80) REVERT: M 53 MET cc_start: 0.8541 (OUTLIER) cc_final: 0.8212 (mmm) REVERT: M 75 GLU cc_start: 0.9158 (pm20) cc_final: 0.8890 (pm20) REVERT: M 84 LYS cc_start: 0.8898 (mptt) cc_final: 0.8088 (tptm) REVERT: M 90 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8246 (mm-30) REVERT: M 136 MET cc_start: 0.6963 (ptp) cc_final: 0.5741 (mmm) REVERT: O 55 GLU cc_start: 0.8496 (tp30) cc_final: 0.8287 (tp30) REVERT: O 64 TYR cc_start: 0.8693 (t80) cc_final: 0.8075 (t80) REVERT: O 76 LYS cc_start: 0.8397 (mtmm) cc_final: 0.7715 (tmtt) REVERT: P 9 GLN cc_start: 0.8096 (pm20) cc_final: 0.7476 (mp10) REVERT: P 80 VAL cc_start: 0.9234 (t) cc_final: 0.8875 (m) REVERT: P 99 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8979 (pp) REVERT: P 110 LYS cc_start: 0.8544 (pttp) cc_final: 0.8214 (ttmt) REVERT: Q 101 ASP cc_start: 0.8394 (t70) cc_final: 0.7964 (t0) REVERT: Q 110 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8346 (tp30) REVERT: R 1 MET cc_start: 0.7674 (tpp) cc_final: 0.7176 (tpp) REVERT: R 13 ARG cc_start: 0.8564 (ptm-80) cc_final: 0.8004 (ptm-80) REVERT: R 84 ARG cc_start: 0.8973 (ttp80) cc_final: 0.8661 (ttp80) REVERT: T 3 ARG cc_start: 0.6838 (OUTLIER) cc_final: 0.6409 (tpt-90) REVERT: T 8 LEU cc_start: 0.8563 (OUTLIER) cc_final: 0.8175 (pp) REVERT: T 24 MET cc_start: 0.8715 (mmp) cc_final: 0.7775 (mmm) REVERT: T 59 ASN cc_start: 0.8430 (p0) cc_final: 0.8028 (m110) REVERT: T 76 ARG cc_start: 0.8676 (tpt170) cc_final: 0.8206 (ttp-170) REVERT: U 8 ASP cc_start: 0.8876 (m-30) cc_final: 0.8502 (m-30) REVERT: U 39 ASN cc_start: 0.8232 (OUTLIER) cc_final: 0.7394 (p0) REVERT: V 1 MET cc_start: 0.4404 (OUTLIER) cc_final: 0.2815 (mpp) REVERT: V 49 ASN cc_start: 0.8637 (p0) cc_final: 0.7943 (m-40) REVERT: V 55 GLU cc_start: 0.8712 (pm20) cc_final: 0.8333 (pm20) REVERT: V 80 HIS cc_start: 0.8470 (t70) cc_final: 0.8156 (t-90) REVERT: V 82 TYR cc_start: 0.8631 (p90) cc_final: 0.8417 (p90) REVERT: X 13 THR cc_start: 0.9108 (p) cc_final: 0.8860 (t) REVERT: Y 17 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.7899 (pm20) REVERT: 0 11 LYS cc_start: 0.8624 (ttpp) cc_final: 0.8184 (tppt) REVERT: 0 12 ARG cc_start: 0.8534 (ptt90) cc_final: 0.8031 (ptt-90) REVERT: 0 48 TYR cc_start: 0.9130 (t80) cc_final: 0.8859 (t80) REVERT: 0 54 ILE cc_start: 0.8167 (OUTLIER) cc_final: 0.7953 (pp) REVERT: 1 39 ASP cc_start: 0.8335 (t0) cc_final: 0.8110 (t0) REVERT: 2 1 MET cc_start: 0.7693 (mtp) cc_final: 0.7486 (mtp) REVERT: 2 29 GLN cc_start: 0.8674 (OUTLIER) cc_final: 0.8468 (pm20) REVERT: 3 14 LYS cc_start: 0.8283 (ttpp) cc_final: 0.7993 (tppt) REVERT: 6 22 MET cc_start: 0.7900 (mtm) cc_final: 0.7496 (ptt) REVERT: 6 23 LYS cc_start: 0.8019 (tppt) cc_final: 0.7544 (tppt) REVERT: 6 35 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7685 (p0) outliers start: 422 outliers final: 373 residues processed: 1731 average time/residue: 1.3333 time to fit residues: 3990.8659 Evaluate side-chains 1930 residues out of total 5256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 1518 time to evaluate : 6.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 77 GLU Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 107 ARG Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 118 THR Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 136 ARG Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 158 ASP Chi-restraints excluded: chain b residue 162 VAL Chi-restraints excluded: chain b residue 170 ILE Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 56 ILE Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 118 SER Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 181 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 77 GLU Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 129 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 188 SER Chi-restraints excluded: chain e residue 33 THR Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain e residue 61 LYS Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 87 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 160 VAL Chi-restraints excluded: chain f residue 6 ILE Chi-restraints excluded: chain f residue 11 HIS Chi-restraints excluded: chain f residue 14 GLN Chi-restraints excluded: chain f residue 23 GLU Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 36 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 72 VAL Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 141 HIS Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 15 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 58 LEU Chi-restraints excluded: chain h residue 76 ARG Chi-restraints excluded: chain h residue 79 ARG Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 117 GLN Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 38 PHE Chi-restraints excluded: chain i residue 44 ARG Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 51 LEU Chi-restraints excluded: chain i residue 65 THR Chi-restraints excluded: chain i residue 71 ILE Chi-restraints excluded: chain i residue 82 ILE Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 8 ILE Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 63 GLN Chi-restraints excluded: chain k residue 67 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 112 VAL Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 115 LYS Chi-restraints excluded: chain l residue 118 VAL Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain m residue 42 VAL Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 67 ASP Chi-restraints excluded: chain m residue 68 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 100 ARG Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 44 VAL Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 81 ILE Chi-restraints excluded: chain n residue 83 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 39 GLN Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 75 ILE Chi-restraints excluded: chain p residue 78 VAL Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 22 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 29 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 GLU Chi-restraints excluded: chain q residue 73 THR Chi-restraints excluded: chain q residue 80 LYS Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 43 ILE Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 33 TRP Chi-restraints excluded: chain s residue 42 ASN Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 77 ASN Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 18 GLN Chi-restraints excluded: chain z residue 38 ILE Chi-restraints excluded: chain z residue 80 LEU Chi-restraints excluded: chain z residue 107 LEU Chi-restraints excluded: chain z residue 109 VAL Chi-restraints excluded: chain z residue 143 LEU Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 174 SER Chi-restraints excluded: chain z residue 203 VAL Chi-restraints excluded: chain z residue 237 ILE Chi-restraints excluded: chain z residue 257 LEU Chi-restraints excluded: chain z residue 260 VAL Chi-restraints excluded: chain z residue 265 PHE Chi-restraints excluded: chain z residue 274 THR Chi-restraints excluded: chain z residue 284 LEU Chi-restraints excluded: chain z residue 304 LEU Chi-restraints excluded: chain z residue 311 THR Chi-restraints excluded: chain z residue 319 ASP Chi-restraints excluded: chain z residue 326 ILE Chi-restraints excluded: chain z residue 330 ASN Chi-restraints excluded: chain z residue 512 LEU Chi-restraints excluded: chain z residue 518 THR Chi-restraints excluded: chain C residue 39 SER Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 114 GLN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 177 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 183 VAL Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 25 THR Chi-restraints excluded: chain D residue 28 GLU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 176 ASP Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 13 THR Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 23 SER Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 89 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 104 THR Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 119 LYS Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 145 VAL Chi-restraints excluded: chain F residue 158 THR Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 68 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain I residue 77 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 24 THR Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 48 VAL Chi-restraints excluded: chain J residue 52 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 84 ILE Chi-restraints excluded: chain K residue 3 GLN Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 111 LYS Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 17 LYS Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 GLU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain N residue 1 MET 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 43 GLU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 86 ARG Chi-restraints excluded: chain N residue 114 GLU Chi-restraints excluded: chain O residue 19 GLN Chi-restraints excluded: chain O residue 30 ARG Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 94 ARG Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 19 PHE Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 94 LEU Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 20 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 40 ASN Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain S residue 66 ILE Chi-restraints excluded: chain S residue 77 ASP Chi-restraints excluded: chain S residue 82 MET Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 3 ARG Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 39 ASN Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 84 PHE Chi-restraints excluded: chain U residue 101 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 8 VAL Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain X residue 1 SER Chi-restraints excluded: chain X residue 2 ARG Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 48 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 0 residue 53 VAL Chi-restraints excluded: chain 0 residue 54 ILE Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 12 SER Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 29 GLN Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 51 LYS Chi-restraints excluded: chain 3 residue 58 ILE Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 6 residue 3 LYS Chi-restraints excluded: chain 6 residue 13 THR Chi-restraints excluded: chain 6 residue 16 CYS Chi-restraints excluded: chain 6 residue 18 CYS Chi-restraints excluded: chain 6 residue 27 THR Chi-restraints excluded: chain 6 residue 35 ASP Chi-restraints excluded: chain 6 residue 45 THR Chi-restraints excluded: chain 6 residue 66 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1096 random chunks: chunk 533 optimal weight: 10.0000 chunk 690 optimal weight: 10.0000 chunk 926 optimal weight: 0.7980 chunk 266 optimal weight: 5.9990 chunk 801 optimal weight: 0.1980 chunk 128 optimal weight: 20.0000 chunk 241 optimal weight: 8.9990 chunk 870 optimal weight: 0.0570 chunk 364 optimal weight: 9.9990 chunk 894 optimal weight: 8.9990 chunk 110 optimal weight: 10.0000 overall best weight: 3.2102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 40 GLN c 122 GLN ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN k 37 GLN ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 54 GLN ** z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 12 GLN ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.128997 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.103663 restraints weight = 302513.327| |-----------------------------------------------------------------------------| r_work (start): 0.3281 rms_B_bonded: 1.20 r_work: 0.3182 rms_B_bonded: 2.20 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 3.73 restraints_weight: 0.2500 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.3101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.228 166039 Z= 0.248 Angle : 0.723 59.198 247922 Z= 0.394 Chirality : 0.036 1.354 31486 Planarity : 0.006 0.128 13694 Dihedral : 22.930 179.737 81780 Min Nonbonded Distance : 1.778 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.02 % Favored : 91.68 % Rotamer: Outliers : 7.99 % Allowed : 23.20 % Favored : 68.81 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.45 % 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: -1.77 (0.10), residues: 6336 helix: -0.44 (0.11), residues: 2056 sheet: -0.99 (0.15), residues: 1074 loop : -1.71 (0.10), residues: 3206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP z 495 HIS 0.056 0.001 HIS V 88 PHE 0.021 0.002 PHE U 94 TYR 0.024 0.002 TYR R 2 ARG 0.029 0.001 ARG p 14 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 56465.68 seconds wall clock time: 979 minutes 39.75 seconds (58779.75 seconds total)