Starting phenix.real_space_refine on Fri Feb 23 03:15:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxn_14201/02_2024/7qxn_14201_updated.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 5 5.21 5 S 601 5.16 5 C 65475 2.51 5 N 17848 2.21 5 O 19767 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 55": "NH1" <-> "NH2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "V ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 316": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X ARG 297": "NH1" <-> "NH2" Residue "X ARG 310": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 179": "NH1" <-> "NH2" Residue "Y ARG 233": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z GLU 142": "OE1" <-> "OE2" Residue "Z GLU 143": "OE1" <-> "OE2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 230": "NH1" <-> "NH2" Residue "a ARG 247": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "d ARG 196": "NH1" <-> "NH2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 828": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 255": "NH1" <-> "NH2" Residue "A ARG 265": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ARG 272": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C ARG 57": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C ARG 232": "NH1" <-> "NH2" Residue "C ARG 310": "NH1" <-> "NH2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 43": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "E ARG 344": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 103713 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6334 Classifications: {'peptide': 812} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 Chain: "V" Number of atoms: 3994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3994 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 23, 'TRANS': 484} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 Chain: "W" Number of atoms: 3693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3693 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 447} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 276} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6857 Classifications: {'peptide': 889} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 34, 'TRANS': 854} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 3096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3096 Classifications: {'peptide': 394} Link IDs: {'PTRANS': 23, 'TRANS': 370} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3018 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3018 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 19, 'TRANS': 364} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2864 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2858 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 17, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 Chain: "G" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "H" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "I" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "J" Number of atoms: 1713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1713 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 176 Unresolved non-hydrogen angles: 212 Unresolved non-hydrogen dihedrals: 144 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 77 Chain: "K" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1644 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 Time building chain proxies: 40.32, per 1000 atoms: 0.39 Number of scatterers: 103713 At special positions: 0 Unit cell: (342.5, 208.24, 227.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 601 16.00 P 16 15.00 Mg 5 11.99 O 19767 8.00 N 17848 7.00 C 65475 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.39 Conformation dependent library (CDL) restraints added in 16.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24942 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: 490 helices and 87 sheets defined 55.5% alpha, 13.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 49.49 Creating SS restraints... Processing helix chain 'U' and resid 7 through 12 removed outlier: 4.915A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 12' Processing helix chain 'U' and resid 16 through 30 removed outlier: 4.131A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) Processing helix chain 'U' and resid 31 through 39 removed outlier: 3.510A pdb=" N TRP U 35 " --> pdb=" O VAL U 31 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA U 36 " --> pdb=" O ASN U 32 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLU U 37 " --> pdb=" O ASP U 33 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 51 removed outlier: 3.725A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) Processing helix chain 'U' and resid 57 through 72 removed outlier: 3.877A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N LEU U 62 " --> pdb=" O GLN U 58 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL U 63 " --> pdb=" O PHE U 59 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA U 64 " --> pdb=" O ALA U 60 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.544A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 4.960A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 118 removed outlier: 4.778A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA U 102 " --> pdb=" O GLU U 98 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ASP U 106 " --> pdb=" O ALA U 102 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 145 removed outlier: 4.654A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.741A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU U 155 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 170 removed outlier: 3.984A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N SER U 170 " --> pdb=" O THR U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 188 removed outlier: 6.569A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER U 186 " --> pdb=" O LYS U 182 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.059A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL U 197 " --> pdb=" O PHE U 193 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.136A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.232A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 255 removed outlier: 4.769A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 5.160A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.628A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 4.648A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.785A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.132A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 390 removed outlier: 4.395A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N ASN U 389 " --> pdb=" O PHE U 385 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N LEU U 390 " --> pdb=" O LEU U 386 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.090A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.236A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 424 removed outlier: 4.710A pdb=" N ALA U 419 " --> pdb=" O HIS U 415 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.287A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 435 through 451 removed outlier: 3.706A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.788A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.590A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 5.787A pdb=" N TYR U 494 " --> pdb=" O ARG U 490 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 4.254A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.189A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.852A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 6.002A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.705A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 4.049A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.627A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 630 through 642 Proline residue: U 634 - end of helix removed outlier: 3.792A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.627A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 676 Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.594A pdb=" N LEU U 688 " --> pdb=" O ARG U 684 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.277A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 3.730A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 4.064A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 773 removed outlier: 3.826A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N TRP U 770 " --> pdb=" O PHE U 766 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N PHE U 771 " --> pdb=" O THR U 767 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N TRP U 772 " --> pdb=" O GLN U 768 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N PHE U 773 " --> pdb=" O PHE U 769 " (cutoff:3.500A) Processing helix chain 'U' and resid 774 through 784 removed outlier: 4.398A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 4.481A pdb=" N PHE U 811 " --> pdb=" O LYS U 807 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ALA U 812 " --> pdb=" O PRO U 808 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 807 through 812' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.851A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 51 Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 3.913A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY V 49 " --> pdb=" O GLY V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 76 removed outlier: 5.189A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 96 removed outlier: 4.815A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 4.243A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ARG V 96 " --> pdb=" O ARG V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 120 removed outlier: 4.318A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 141 removed outlier: 3.914A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU V 135 " --> pdb=" O LEU V 131 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix removed outlier: 4.907A pdb=" N THR V 141 " --> pdb=" O GLU V 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 130 through 141' Processing helix chain 'V' and resid 147 through 164 removed outlier: 3.731A pdb=" N LYS V 153 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix Processing helix chain 'V' and resid 170 through 192 removed outlier: 4.244A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 219 removed outlier: 4.218A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR V 218 " --> pdb=" O HIS V 214 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 3.852A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 5.947A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 4.117A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.821A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 316 removed outlier: 3.846A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LYS V 315 " --> pdb=" O ASN V 311 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 322 through 340 removed outlier: 4.232A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 355 through 369 Proline residue: V 359 - end of helix removed outlier: 3.633A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.812A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.783A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.680A pdb=" N ILE V 422 " --> pdb=" O SER V 418 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.782A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 5.099A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.959A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 4.781A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 19 removed outlier: 4.488A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 36 removed outlier: 4.191A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) Proline residue: W 29 - end of helix Processing helix chain 'W' and resid 40 through 66 removed outlier: 4.345A pdb=" N ILE W 44 " --> pdb=" O LEU W 40 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLU W 45 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N SER W 64 " --> pdb=" O MET W 60 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE W 66 " --> pdb=" O SER W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 85 removed outlier: 4.219A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.783A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 88 through 93' Processing helix chain 'W' and resid 95 through 115 removed outlier: 5.134A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALA W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 4.333A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 141 through 154 removed outlier: 6.668A pdb=" N LEU W 145 " --> pdb=" O GLU W 141 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 177 removed outlier: 4.027A pdb=" N ALA W 162 " --> pdb=" O ASP W 158 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU W 169 " --> pdb=" O ILE W 165 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLY W 175 " --> pdb=" O VAL W 171 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N MET W 177 " --> pdb=" O THR W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.907A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 211 removed outlier: 4.470A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N THR W 211 " --> pdb=" O LYS W 207 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 4.034A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 215 through 220' Processing helix chain 'W' and resid 221 through 235 removed outlier: 3.783A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET W 230 " --> pdb=" O TYR W 226 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 253 removed outlier: 3.575A pdb=" N ILE W 243 " --> pdb=" O SER W 239 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N CYS W 244 " --> pdb=" O TYR W 240 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 5.256A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N SER W 260 " --> pdb=" O ILE W 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 254 through 260' Processing helix chain 'W' and resid 261 through 278 removed outlier: 3.537A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA W 266 " --> pdb=" O LYS W 262 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Proline residue: W 278 - end of helix Processing helix chain 'W' and resid 280 through 291 removed outlier: 4.760A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 3.896A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 299' Processing helix chain 'W' and resid 300 through 311 removed outlier: 4.077A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR W 311 " --> pdb=" O LYS W 307 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 5.833A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 342 Processing helix chain 'W' and resid 343 through 370 removed outlier: 5.709A pdb=" N ARG W 357 " --> pdb=" O ASP W 353 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL W 359 " --> pdb=" O LYS W 355 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 removed outlier: 3.825A pdb=" N MET W 378 " --> pdb=" O THR W 374 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N ALA W 379 " --> pdb=" O MET W 375 " (cutoff:3.500A) Processing helix chain 'W' and resid 385 through 400 removed outlier: 3.648A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.559A pdb=" N THR W 442 " --> pdb=" O LEU W 438 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.852A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 79 removed outlier: 4.663A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 4.136A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.500A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 4.006A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU X 112 " --> pdb=" O GLU X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.811A pdb=" N LEU X 129 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 5.048A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.671A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 5.174A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.486A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY X 215 " --> pdb=" O ASP X 211 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.614A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 3.509A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N CYS X 257 " --> pdb=" O TYR X 253 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.348A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.083A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ALA X 280 " --> pdb=" O ALA X 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 275 through 280' Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.512A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.638A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) Processing helix chain 'X' and resid 316 through 340 removed outlier: 4.232A pdb=" N THR X 321 " --> pdb=" O PRO X 317 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N LEU X 323 " --> pdb=" O ILE X 319 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU X 326 " --> pdb=" O HIS X 322 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.335A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 393 through 418 removed outlier: 6.211A pdb=" N TYR X 397 " --> pdb=" O VAL X 393 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) Processing helix chain 'Y' and resid 15 through 28 removed outlier: 4.154A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 45 removed outlier: 4.215A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 3.911A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 95 removed outlier: 4.373A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 88 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 115 removed outlier: 4.277A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.487A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.685A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 4.138A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 4.117A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.586A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.650A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.459A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N PHE Y 208 " --> pdb=" O THR Y 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 203 through 208' Processing helix chain 'Y' and resid 215 through 231 removed outlier: 3.553A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 Processing helix chain 'Y' and resid 243 through 254 removed outlier: 4.365A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 266 removed outlier: 3.962A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N CYS Y 266 " --> pdb=" O SER Y 262 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 3.610A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) Processing helix chain 'Y' and resid 286 through 312 Proline residue: Y 290 - end of helix removed outlier: 6.006A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 4.280A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.591A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) Processing helix chain 'Y' and resid 363 through 389 removed outlier: 3.790A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 3.982A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 87 removed outlier: 3.577A pdb=" N MET Z 78 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 5.985A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 4.224A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 192 removed outlier: 5.347A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) Processing helix chain 'Z' and resid 194 through 214 removed outlier: 4.614A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ILE Z 208 " --> pdb=" O LYS Z 204 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 225 through 237 removed outlier: 7.091A pdb=" N GLN Z 229 " --> pdb=" O GLN Z 225 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) Processing helix chain 'Z' and resid 247 through 289 removed outlier: 4.438A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER Z 268 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 3.501A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.262A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 5.043A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.085A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 3.884A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.727A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 3.783A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 137 removed outlier: 4.149A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 3.689A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TYR a 156 " --> pdb=" O HIS a 152 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ASP a 157 " --> pdb=" O SER a 153 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 182 removed outlier: 3.903A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.632A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.124A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.060A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 228' Processing helix chain 'a' and resid 230 through 243 removed outlier: 4.029A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 255 removed outlier: 4.222A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N TRP a 255 " --> pdb=" O LEU a 251 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 4.698A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN a 273 " --> pdb=" O LEU a 269 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N MET a 280 " --> pdb=" O CYS a 276 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.564A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.689A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 369 removed outlier: 4.142A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) Processing helix chain 'a' and resid 371 through 376 removed outlier: 4.100A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 371 through 376' Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 78 removed outlier: 4.843A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 100 removed outlier: 3.720A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 Processing helix chain 'b' and resid 152 through 162 removed outlier: 3.958A pdb=" N GLY b 162 " --> pdb=" O ASN b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 190 removed outlier: 3.914A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.262A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.127A pdb=" N LEU c 99 " --> pdb=" O MET c 95 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LYS c 100 " --> pdb=" O LEU c 96 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 138 removed outlier: 3.717A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 4.303A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 146 through 151' Processing helix chain 'c' and resid 164 through 171 Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.945A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 221 removed outlier: 4.541A pdb=" N GLN c 214 " --> pdb=" O ASN c 210 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 262 removed outlier: 4.914A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 3.874A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.830A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.393A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 45 through 66 removed outlier: 4.074A pdb=" N LEU d 50 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ALA d 51 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG d 65 " --> pdb=" O TRP d 61 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 68 through 85 removed outlier: 3.934A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR d 74 " --> pdb=" O SER d 70 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N TYR d 85 " --> pdb=" O TYR d 81 " (cutoff:3.500A) Processing helix chain 'd' and resid 92 through 110 removed outlier: 4.932A pdb=" N HIS d 96 " --> pdb=" O SER d 92 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N GLN d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 4.014A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Proline residue: d 123 - end of helix Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.897A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.771A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 182 removed outlier: 3.896A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 199 removed outlier: 4.899A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N PHE d 199 " --> pdb=" O THR d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.504A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 4.157A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 52 removed outlier: 6.595A pdb=" N ASP e 44 " --> pdb=" O GLU e 40 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N ASP e 45 " --> pdb=" O ASP e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 70 removed outlier: 6.532A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.648A pdb=" N VAL f 11 " --> pdb=" O ASP f 7 " (cutoff:3.500A) Proline residue: f 13 - end of helix Proline residue: f 17 - end of helix Proline residue: f 21 - end of helix Processing helix chain 'f' and resid 27 through 48 removed outlier: 3.904A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLU f 42 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.300A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 54 through 59' Processing helix chain 'f' and resid 62 through 72 removed outlier: 5.672A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 79 through 95 removed outlier: 4.317A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix Processing helix chain 'f' and resid 101 through 114 removed outlier: 4.763A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.883A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA f 122 " --> pdb=" O ASN f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 129 through 147 removed outlier: 5.594A pdb=" N MET f 133 " --> pdb=" O LEU f 129 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 173 removed outlier: 4.025A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 178 through 191 removed outlier: 4.451A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 4.251A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 209 removed outlier: 4.405A pdb=" N ALA f 197 " --> pdb=" O PRO f 193 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 5.233A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 242 removed outlier: 3.803A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix Processing helix chain 'f' and resid 254 through 261 removed outlier: 4.473A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.949A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 282 through 294 removed outlier: 5.782A pdb=" N LYS f 286 " --> pdb=" O PHE f 282 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.840A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.274A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ILE f 339 " --> pdb=" O ARG f 335 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 353 removed outlier: 4.081A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) Processing helix chain 'f' and resid 355 through 360 removed outlier: 5.510A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 355 through 360' Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.102A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.824A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.708A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 433 removed outlier: 3.706A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.856A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 4.056A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.091A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 4.059A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.228A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.147A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.552A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.058A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.767A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.564A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 617 removed outlier: 3.895A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N CYS f 616 " --> pdb=" O LEU f 612 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N SER f 617 " --> pdb=" O LEU f 613 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 3.767A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix Processing helix chain 'f' and resid 645 through 659 removed outlier: 5.995A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 4.420A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 3.650A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 removed outlier: 4.414A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 714 removed outlier: 4.669A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 4.011A pdb=" N MET f 729 " --> pdb=" O SER f 725 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 753 removed outlier: 4.137A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.205A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N CYS f 779 " --> pdb=" O THR f 775 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.350A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 795 through 801 removed outlier: 4.815A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.648A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 4.131A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 79' Processing helix chain 'A' and resid 82 through 89 removed outlier: 5.468A pdb=" N THR A 86 " --> pdb=" O ALA A 82 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 165 removed outlier: 3.761A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.017A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 4.093A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.864A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.645A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.162A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 246' Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.730A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.247A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 3.763A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 359 removed outlier: 6.142A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.597A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.809A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 4.057A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 432 removed outlier: 3.532A pdb=" N THR A 431 " --> pdb=" O PRO A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 4.314A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 85 removed outlier: 4.068A pdb=" N LEU B 65 " --> pdb=" O LYS B 61 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.078A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 170 through 175 removed outlier: 3.751A pdb=" N MET B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.337A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.834A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.314A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 Processing helix chain 'B' and resid 251 through 256 removed outlier: 3.988A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.860A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.717A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.710A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.723A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 removed outlier: 3.584A pdb=" N SER B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.761A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.720A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.808A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 24 Processing helix chain 'C' and resid 29 through 65 removed outlier: 4.691A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.893A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.104A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N GLY C 152 " --> pdb=" O TYR C 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'C' and resid 154 through 171 removed outlier: 4.531A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 removed outlier: 3.892A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.654A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 4.230A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.635A pdb=" N PHE C 235 " --> pdb=" O VAL C 231 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.580A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 334 removed outlier: 3.729A pdb=" N LEU C 326 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.858A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 3.948A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU C 365 " --> pdb=" O GLY C 361 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR C 369 " --> pdb=" O GLU C 365 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 3.827A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.155A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU D 47 " --> pdb=" O ARG D 43 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.645A pdb=" N LEU D 124 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N LYS D 125 " --> pdb=" O ARG D 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 120 through 125' Processing helix chain 'D' and resid 163 through 168 removed outlier: 4.016A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.891A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.705A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 4.049A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.315A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.160A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.650A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 338 through 353 removed outlier: 3.792A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 5.109A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.572A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.805A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 83 removed outlier: 3.724A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE D 82 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN D 83 " --> pdb=" O LYS D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 4.537A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 46 removed outlier: 3.845A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLY E 24 " --> pdb=" O LYS E 20 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLN E 32 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU E 33 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU E 36 " --> pdb=" O GLN E 32 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ASP E 46 " --> pdb=" O LYS E 42 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.907A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 125 removed outlier: 3.961A pdb=" N MET E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 5.049A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 155 removed outlier: 4.333A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.544A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.847A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.660A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 266 removed outlier: 3.817A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 Processing helix chain 'E' and resid 327 through 336 removed outlier: 3.816A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.423A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.375A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 52 removed outlier: 4.100A pdb=" N LEU E 50 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN E 51 " --> pdb=" O LYS E 48 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N SER E 52 " --> pdb=" O ALA E 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 47 through 52' Processing helix chain 'F' and resid 45 through 84 removed outlier: 4.557A pdb=" N ASP F 49 " --> pdb=" O THR F 45 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU F 78 " --> pdb=" O LYS F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.119A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.831A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.356A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N GLY F 189 " --> pdb=" O TYR F 185 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 184 through 189' Processing helix chain 'F' and resid 191 through 208 removed outlier: 3.533A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU F 204 " --> pdb=" O GLU F 200 " (cutoff:3.500A) Proline residue: F 205 - end of helix Processing helix chain 'F' and resid 209 through 216 removed outlier: 3.694A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 5.072A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.707A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.613A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 4.115A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 339 through 344' Processing helix chain 'F' and resid 358 through 371 removed outlier: 5.974A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N MET F 366 " --> pdb=" O ARG F 362 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.379A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.649A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.665A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.277A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 105 removed outlier: 3.667A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.671A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.668A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.987A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 4.590A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.276A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 83 through 105 removed outlier: 3.667A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.671A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.668A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.987A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.590A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.709A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.321A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N HIS H 63 " --> pdb=" O GLU H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 80 through 102 removed outlier: 3.806A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.582A pdb=" N ARG H 113 " --> pdb=" O GLN H 109 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 3.940A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 4.146A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.709A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.708A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.321A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N HIS h 63 " --> pdb=" O GLU h 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 58 through 63' Processing helix chain 'h' and resid 80 through 102 removed outlier: 3.806A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.581A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.940A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 4.147A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.710A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 4.031A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N SER I 7 " --> pdb=" O ARG I 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2 through 7' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.134A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA I 24 " --> pdb=" O GLN I 20 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 4.124A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.936A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.769A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.258A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.676A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 removed outlier: 3.835A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 4.032A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N SER i 7 " --> pdb=" O ARG i 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 2 through 7' Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.444A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 4.124A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE i 93 " --> pdb=" O GLU i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.937A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.770A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.258A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.675A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.834A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.790A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 4.031A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.580A pdb=" N ARG J 117 " --> pdb=" O SER J 113 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.600A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.302A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.769A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 202 through 207 removed outlier: 6.807A pdb=" N ILE J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N GLU J 207 " --> pdb=" O GLY J 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 202 through 207' Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.110A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.790A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 4.031A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.580A pdb=" N ARG j 117 " --> pdb=" O SER j 113 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.600A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.302A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 removed outlier: 3.848A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 202 through 207 removed outlier: 6.807A pdb=" N ILE j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N GLU j 207 " --> pdb=" O GLY j 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 202 through 207' Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.111A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 34 removed outlier: 5.569A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.944A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.833A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 4.072A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.535A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.533A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N GLU K 216 " --> pdb=" O ALA K 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 211 through 216' Processing helix chain 'K' and resid 230 through 241 removed outlier: 5.183A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 34 removed outlier: 5.569A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.944A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.832A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 4.072A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.535A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.534A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N GLU k 216 " --> pdb=" O ALA k 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 211 through 216' Processing helix chain 'k' and resid 230 through 241 removed outlier: 5.183A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 33 removed outlier: 3.837A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N SER L 33 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 100 removed outlier: 4.117A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 4.151A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.860A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 5.167A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 199 removed outlier: 4.446A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 234 removed outlier: 3.609A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix Processing helix chain 'l' and resid 19 through 33 removed outlier: 3.837A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N SER l 33 " --> pdb=" O VAL l 29 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 100 removed outlier: 4.117A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 4.153A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.859A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 5.167A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 199 removed outlier: 4.447A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 234 removed outlier: 5.300A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.740A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 Processing helix chain 'M' and resid 107 through 124 removed outlier: 3.945A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 5.256A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 4.571A pdb=" N ILE M 189 " --> pdb=" O THR M 185 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 240 removed outlier: 3.561A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.740A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.946A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 5.256A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 3.925A pdb=" N ILE m 189 " --> pdb=" O THR m 185 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 240 removed outlier: 3.560A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.514A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.741A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.514A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.740A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.724A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.869A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.924A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.648A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.724A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.869A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.924A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.648A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.753A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.747A pdb=" N ALA P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.542A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER P 89 " --> pdb=" O TYR P 85 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.792A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.612A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.754A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.747A pdb=" N ALA p 64 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.541A pdb=" N MET p 88 " --> pdb=" O PRO p 84 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER p 89 " --> pdb=" O TYR p 85 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.793A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.612A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.605A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.682A pdb=" N ARG Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.749A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU Q 143 " --> pdb=" O THR Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.820A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.605A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.681A pdb=" N ARG q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.750A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU q 143 " --> pdb=" O THR q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.819A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.730A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 4.065A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.564A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 200 Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.729A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 4.064A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.563A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 200 Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.882A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 101 removed outlier: 3.742A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N PHE S 101 " --> pdb=" O TYR S 97 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.821A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.882A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 101 removed outlier: 3.742A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N PHE s 101 " --> pdb=" O TYR s 97 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.821A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 4.296A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.905A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 158 removed outlier: 4.089A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.592A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Proline residue: T 158 - end of helix Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.841A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 4.295A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.905A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 158 removed outlier: 4.089A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.592A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Proline residue: t 158 - end of helix Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.842A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing sheet with id= 1, first strand: chain 'U' and resid 788 through 791 removed outlier: 5.614A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 801 through 804 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 408 No H-bonds generated for sheet with id= 3 Processing sheet with id= 4, first strand: chain 'X' and resid 376 through 379 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'Y' and resid 345 through 348 removed outlier: 3.848A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'Z' and resid 47 through 50 removed outlier: 3.861A pdb=" N GLU Z 161 " --> pdb=" O VAL Z 9 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'Z' and resid 52 through 55 removed outlier: 3.584A pdb=" N ASN Z 52 " --> pdb=" O LEU Z 40 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'Z' and resid 120 through 125 removed outlier: 4.565A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU Z 143 " --> pdb=" O SER Z 152 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N SER Z 152 " --> pdb=" O GLU Z 143 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.424A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'b' and resid 5 through 10 removed outlier: 3.730A pdb=" N THR b 6 " --> pdb=" O ASN b 48 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'b' and resid 107 through 114 removed outlier: 3.624A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP b 139 " --> pdb=" O ILE b 109 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'c' and resid 65 through 69 removed outlier: 4.789A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASP c 158 " --> pdb=" O VAL c 144 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N VAL c 144 " --> pdb=" O ASP c 158 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL c 145 " --> pdb=" O HIS c 113 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 848 through 851 removed outlier: 4.257A pdb=" N GLN f 848 " --> pdb=" O PRO f 827 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VAL f 850 " --> pdb=" O MET f 825 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.621A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 111 through 114 removed outlier: 3.803A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 236 through 240 removed outlier: 4.067A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LYS A 210 " --> pdb=" O ILE A 315 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE A 215 " --> pdb=" O ILE A 341 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 106 through 113 removed outlier: 3.877A pdb=" N HIS B 154 " --> pdb=" O PRO B 106 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 114 through 117 removed outlier: 3.893A pdb=" N GLU B 114 " --> pdb=" O ILE B 122 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ILE B 122 " --> pdb=" O GLU B 114 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N HIS B 120 " --> pdb=" O ILE B 116 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 246 through 250 removed outlier: 4.098A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 92 through 98 removed outlier: 5.189A pdb=" N GLY C 93 " --> pdb=" O VAL C 89 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N VAL C 89 " --> pdb=" O GLY C 93 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N HIS C 90 " --> pdb=" O VAL C 73 " (cutoff:3.500A) removed outlier: 10.747A pdb=" N VAL C 73 " --> pdb=" O HIS C 90 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.713A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 109 through 115 removed outlier: 4.234A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ILE D 115 " --> pdb=" O ASN D 99 " (cutoff:3.500A) removed outlier: 8.637A pdb=" N ASN D 99 " --> pdb=" O ILE D 115 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.698A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 61 through 64 removed outlier: 3.612A pdb=" N LYS E 62 " --> pdb=" O ILE E 70 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N LYS E 68 " --> pdb=" O LEU E 64 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 97 through 100 removed outlier: 4.292A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 194 through 198 removed outlier: 5.568A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.775A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 246 through 252 removed outlier: 3.673A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.623A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'G' and resid 69 through 72 removed outlier: 6.467A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE G 139 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.657A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'g' and resid 69 through 72 removed outlier: 6.467A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE g 139 " --> pdb=" O VAL g 79 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.656A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.357A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.709A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU H 209 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.357A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.709A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU h 209 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'I' and resid 33 through 38 removed outlier: 4.437A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.322A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA I 73 " --> pdb=" O ILE I 137 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N LEU I 147 " --> pdb=" O GLY I 158 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N GLY I 158 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N GLN I 149 " --> pdb=" O TYR I 156 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N TYR I 156 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N ASP I 151 " --> pdb=" O GLY I 154 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'i' and resid 33 through 38 removed outlier: 4.437A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.322A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N LEU i 147 " --> pdb=" O GLY i 158 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N GLY i 158 " --> pdb=" O LEU i 147 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N GLN i 149 " --> pdb=" O TYR i 156 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N TYR i 156 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ASP i 151 " --> pdb=" O GLY i 154 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.557A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N ASN J 68 " --> pdb=" O PHE J 136 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE J 136 " --> pdb=" O ASN J 68 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.591A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL J 42 " --> pdb=" O VAL J 35 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ILE J 40 " --> pdb=" O GLY J 37 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.557A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N ASN j 68 " --> pdb=" O PHE j 136 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE j 136 " --> pdb=" O ASN j 68 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'j' and resid 158 through 162 removed outlier: 4.591A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL j 42 " --> pdb=" O VAL j 35 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ILE j 40 " --> pdb=" O GLY j 37 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'K' and resid 67 through 70 removed outlier: 6.373A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA K 140 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'K' and resid 167 through 171 removed outlier: 3.906A pdb=" N THR K 42 " --> pdb=" O GLY K 45 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'k' and resid 67 through 70 removed outlier: 6.374A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA k 140 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'k' and resid 167 through 171 removed outlier: 3.904A pdb=" N THR k 42 " --> pdb=" O GLY k 45 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.443A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.967A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU L 49 " --> pdb=" O ALA L 34 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.443A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.967A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU l 49 " --> pdb=" O ALA l 34 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'M' and resid 66 through 69 removed outlier: 6.381A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU M 148 " --> pdb=" O TYR M 160 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET M 150 " --> pdb=" O TYR M 158 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR M 158 " --> pdb=" O MET M 150 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N VAL M 156 " --> pdb=" O ASP M 152 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.880A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'm' and resid 66 through 69 removed outlier: 6.381A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU m 148 " --> pdb=" O TYR m 160 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET m 150 " --> pdb=" O TYR m 158 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR m 158 " --> pdb=" O MET m 150 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N VAL m 156 " --> pdb=" O ASP m 152 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.880A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'N' and resid 40 through 47 removed outlier: 5.646A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.667A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'n' and resid 40 through 47 removed outlier: 5.646A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.667A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.520A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'O' and resid 98 through 103 Processing sheet with id= 64, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.395A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.521A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'o' and resid 98 through 103 Processing sheet with id= 67, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.395A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.640A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.742A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL P 20 " --> pdb=" O ILE P 190 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.641A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.743A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL p 20 " --> pdb=" O ILE p 190 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.575A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.821A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG Q 19 " --> pdb=" O THR Q 177 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N THR Q 177 " --> pdb=" O ARG Q 19 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.576A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.821A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG q 19 " --> pdb=" O THR q 177 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N THR q 177 " --> pdb=" O ARG q 19 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.137A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.549A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER R 18 " --> pdb=" O ALA R 173 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.138A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.549A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'S' and resid 49 through 56 removed outlier: 7.495A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.968A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 's' and resid 49 through 56 removed outlier: 7.495A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 's' and resid 135 through 139 removed outlier: 5.968A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.513A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.327A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.549A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 't' and resid 42 through 45 removed outlier: 3.512A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 't' and resid 136 through 139 removed outlier: 4.327A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.549A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) 4898 hydrogen bonds defined for protein. 14610 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 48.75 Time building geometry restraints manager: 35.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 17800 1.32 - 1.44: 26227 1.44 - 1.57: 60445 1.57 - 1.69: 27 1.69 - 1.82: 1001 Bond restraints: 105500 Sorted by residual: bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.21e+01 bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.89e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.464 -0.076 1.00e-02 1.00e+04 5.73e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.67e+01 bond pdb=" C5 ATP E 401 " pdb=" C6 ATP E 401 " ideal model delta sigma weight residual 1.409 1.476 -0.067 1.00e-02 1.00e+04 4.44e+01 ... (remaining 105495 not shown) Histogram of bond angle deviations from ideal: 97.02 - 104.98: 1859 104.98 - 112.94: 56476 112.94 - 120.90: 52533 120.90 - 128.86: 31293 128.86 - 136.82: 568 Bond angle restraints: 142729 Sorted by residual: angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 118.32 21.55 1.00e+00 1.00e+00 4.64e+02 angle pdb=" PA ATP E 401 " pdb=" O3A ATP E 401 " pdb=" PB ATP E 401 " ideal model delta sigma weight residual 136.83 115.69 21.14 1.00e+00 1.00e+00 4.47e+02 angle pdb=" PA ATP B 501 " pdb=" O3A ATP B 501 " pdb=" PB ATP B 501 " ideal model delta sigma weight residual 136.83 116.25 20.58 1.00e+00 1.00e+00 4.24e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 117.29 19.54 1.00e+00 1.00e+00 3.82e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 120.51 19.36 1.00e+00 1.00e+00 3.75e+02 ... (remaining 142724 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.94: 62551 27.94 - 55.87: 1564 55.87 - 83.81: 155 83.81 - 111.74: 3 111.74 - 139.68: 2 Dihedral angle restraints: 64275 sinusoidal: 25520 harmonic: 38755 Sorted by residual: dihedral pdb=" N LYS D 125 " pdb=" C LYS D 125 " pdb=" CA LYS D 125 " pdb=" CB LYS D 125 " ideal model delta harmonic sigma weight residual 122.80 140.73 -17.93 0 2.50e+00 1.60e-01 5.14e+01 dihedral pdb=" N ASP B 168 " pdb=" C ASP B 168 " pdb=" CA ASP B 168 " pdb=" CB ASP B 168 " ideal model delta harmonic sigma weight residual 122.80 140.12 -17.32 0 2.50e+00 1.60e-01 4.80e+01 dihedral pdb=" C ASP B 168 " pdb=" N ASP B 168 " pdb=" CA ASP B 168 " pdb=" CB ASP B 168 " ideal model delta harmonic sigma weight residual -122.60 -139.76 17.16 0 2.50e+00 1.60e-01 4.71e+01 ... (remaining 64272 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.154: 16001 0.154 - 0.307: 229 0.307 - 0.461: 12 0.461 - 0.615: 0 0.615 - 0.769: 3 Chirality restraints: 16245 Sorted by residual: chirality pdb=" CA LYS D 125 " pdb=" N LYS D 125 " pdb=" C LYS D 125 " pdb=" CB LYS D 125 " both_signs ideal model delta sigma weight residual False 2.51 1.74 0.77 2.00e-01 2.50e+01 1.48e+01 chirality pdb=" CA ASP B 168 " pdb=" N ASP B 168 " pdb=" C ASP B 168 " pdb=" CB ASP B 168 " both_signs ideal model delta sigma weight residual False 2.51 1.80 0.71 2.00e-01 2.50e+01 1.28e+01 chirality pdb=" CA ASP L 226 " pdb=" N ASP L 226 " pdb=" C ASP L 226 " pdb=" CB ASP L 226 " both_signs ideal model delta sigma weight residual False 2.51 1.89 0.62 2.00e-01 2.50e+01 9.52e+00 ... (remaining 16242 not shown) Planarity restraints: 18459 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL a 151 " 0.021 2.00e-02 2.50e+03 4.26e-02 1.82e+01 pdb=" C VAL a 151 " -0.074 2.00e-02 2.50e+03 pdb=" O VAL a 151 " 0.026 2.00e-02 2.50e+03 pdb=" N HIS a 152 " 0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO V 27 " -0.070 5.00e-02 4.00e+02 1.04e-01 1.73e+01 pdb=" N PRO V 28 " 0.180 5.00e-02 4.00e+02 pdb=" CA PRO V 28 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO V 28 " -0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO V 26 " -0.066 5.00e-02 4.00e+02 9.73e-02 1.51e+01 pdb=" N PRO V 27 " 0.168 5.00e-02 4.00e+02 pdb=" CA PRO V 27 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO V 27 " -0.054 5.00e-02 4.00e+02 ... (remaining 18456 not shown) Histogram of nonbonded interaction distances: 1.72 - 2.36: 249 2.36 - 2.99: 50718 2.99 - 3.63: 162301 3.63 - 4.26: 238973 4.26 - 4.90: 383808 Nonbonded interactions: 836049 Sorted by model distance: nonbonded pdb=" O VAL a 183 " pdb=" NZ LYS a 186 " model vdw 1.725 2.520 nonbonded pdb=" CA GLU A 49 " pdb=" CD1 LEU B 65 " model vdw 1.998 3.890 nonbonded pdb=" O1B ATP E 401 " pdb="MG MG E 402 " model vdw 2.035 2.170 nonbonded pdb=" O2B ATP A 501 " pdb="MG MG A 502 " model vdw 2.054 2.170 nonbonded pdb=" O1B ATP D 501 " pdb="MG MG D 502 " model vdw 2.057 2.170 ... (remaining 836044 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'I' selection = chain 'i' } ncs_group { reference = (chain 'J' and (resid 2 through 52 or (resid 53 and (name N or name CA or name C \ or name O or name CB )) or resid 54 through 168 or (resid 169 through 170 and ( \ name N or name CA or name C or name O or name CB )) or resid 171 through 240)) selection = chain 'j' } ncs_group { reference = chain 'K' selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = (chain 's' and (resid 1 through 165 or (resid 166 and (name N or name CA or name \ C or name O or name CB )) or resid 167 through 213)) } ncs_group { reference = chain 'T' selection = chain 't' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.160 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: 0.080 Extract box with map and model: 11.690 Check model and map are aligned: 1.170 Set scattering table: 0.770 Process input model: 277.330 Find NCS groups from input model: 6.820 Set up NCS constraints: 1.090 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: 0.010 Load rotamer database and sin/cos tables:2.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 303.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6150 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 105500 Z= 0.381 Angle : 1.026 21.550 142729 Z= 0.579 Chirality : 0.058 0.769 16245 Planarity : 0.007 0.104 18459 Dihedral : 11.788 139.675 39333 Min Nonbonded Distance : 1.725 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.46 % Allowed : 8.97 % Favored : 90.57 % Rotamer: Outliers : 1.38 % Allowed : 5.22 % Favored : 93.40 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.47 (0.06), residues: 13243 helix: -3.16 (0.04), residues: 5761 sheet: -1.68 (0.12), residues: 1844 loop : -3.08 (0.07), residues: 5638 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP t 91 HIS 0.016 0.002 HIS W 246 PHE 0.039 0.003 PHE U 875 TYR 0.037 0.003 TYR C 148 ARG 0.015 0.001 ARG V 236 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2912 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 2760 time to evaluate : 9.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7100 (pm20) cc_final: 0.6455 (pm20) REVERT: U 69 TYR cc_start: 0.6919 (t80) cc_final: 0.6436 (t80) REVERT: U 105 ILE cc_start: 0.8894 (mm) cc_final: 0.8682 (mm) REVERT: U 248 ILE cc_start: 0.8845 (tp) cc_final: 0.8381 (tp) REVERT: U 266 GLN cc_start: 0.9071 (tt0) cc_final: 0.8505 (mp10) REVERT: U 269 ARG cc_start: 0.8730 (ptt-90) cc_final: 0.7455 (tpt170) REVERT: U 504 ASP cc_start: 0.8299 (t0) cc_final: 0.8044 (m-30) REVERT: U 575 ASP cc_start: 0.8835 (t0) cc_final: 0.8260 (t70) REVERT: U 588 MET cc_start: 0.8120 (mtp) cc_final: 0.7240 (mmt) REVERT: U 633 CYS cc_start: 0.8915 (m) cc_final: 0.8610 (t) REVERT: U 754 HIS cc_start: 0.8326 (t70) cc_final: 0.7910 (t70) REVERT: U 764 LEU cc_start: 0.9227 (tp) cc_final: 0.8617 (tp) REVERT: V 110 HIS cc_start: 0.7044 (m90) cc_final: 0.6652 (m-70) REVERT: V 282 ASN cc_start: 0.7312 (t0) cc_final: 0.7104 (t0) REVERT: V 295 ILE cc_start: 0.9265 (mm) cc_final: 0.8879 (mm) REVERT: V 309 MET cc_start: 0.8623 (mmm) cc_final: 0.8305 (mmm) REVERT: V 451 ILE cc_start: 0.8471 (mp) cc_final: 0.8255 (mt) REVERT: V 492 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8574 (mmtt) REVERT: W 88 MET cc_start: 0.6692 (OUTLIER) cc_final: 0.5314 (tpp) REVERT: W 184 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8396 (mt-10) REVERT: W 213 PHE cc_start: 0.6353 (p90) cc_final: 0.5749 (p90) REVERT: W 267 LEU cc_start: 0.8001 (mp) cc_final: 0.7769 (mp) REVERT: W 282 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8877 (mm-30) REVERT: W 295 LYS cc_start: 0.7721 (ptpp) cc_final: 0.7459 (ptpp) REVERT: W 361 HIS cc_start: 0.7767 (OUTLIER) cc_final: 0.7031 (t-90) REVERT: W 438 LEU cc_start: 0.8901 (tp) cc_final: 0.8641 (tp) REVERT: W 454 ASN cc_start: 0.8307 (m110) cc_final: 0.6654 (p0) REVERT: X 214 SER cc_start: 0.7882 (m) cc_final: 0.7174 (p) REVERT: X 239 TYR cc_start: 0.3345 (m-10) cc_final: 0.3062 (m-10) REVERT: X 253 TYR cc_start: 0.8423 (m-80) cc_final: 0.7754 (m-80) REVERT: Y 73 MET cc_start: 0.4893 (mtp) cc_final: 0.4527 (mtp) REVERT: Y 111 LEU cc_start: 0.8793 (mt) cc_final: 0.8512 (mt) REVERT: Y 144 LEU cc_start: 0.9201 (mp) cc_final: 0.8885 (tp) REVERT: Y 188 CYS cc_start: 0.9066 (m) cc_final: 0.8767 (m) REVERT: Y 196 GLN cc_start: 0.9185 (mm110) cc_final: 0.8710 (tp40) REVERT: Y 200 LEU cc_start: 0.8188 (mm) cc_final: 0.7495 (mm) REVERT: Y 273 GLN cc_start: 0.7914 (mm110) cc_final: 0.7687 (mt0) REVERT: Y 280 GLN cc_start: 0.8928 (tm130) cc_final: 0.8638 (tp40) REVERT: Y 308 LEU cc_start: 0.8204 (mm) cc_final: 0.7946 (mp) REVERT: Y 385 ARG cc_start: 0.8898 (mmt-90) cc_final: 0.8549 (tmm160) REVERT: Z 24 ASN cc_start: 0.9094 (t0) cc_final: 0.8767 (m110) REVERT: Z 43 TRP cc_start: 0.6253 (p90) cc_final: 0.5793 (p90) REVERT: Z 63 LYS cc_start: 0.8336 (mttm) cc_final: 0.7416 (ptmt) REVERT: Z 78 MET cc_start: 0.8868 (ttt) cc_final: 0.8357 (ttm) REVERT: Z 126 VAL cc_start: 0.8409 (m) cc_final: 0.7444 (p) REVERT: Z 127 LYS cc_start: 0.9223 (mtmt) cc_final: 0.9020 (mmmt) REVERT: Z 128 PRO cc_start: 0.8567 (Cg_exo) cc_final: 0.8240 (Cg_endo) REVERT: Z 152 SER cc_start: 0.5388 (OUTLIER) cc_final: 0.4883 (m) REVERT: Z 161 GLU cc_start: 0.8009 (pt0) cc_final: 0.7671 (pp20) REVERT: Z 196 HIS cc_start: 0.7626 (t-90) cc_final: 0.7277 (t-170) REVERT: Z 204 LYS cc_start: 0.8266 (mptt) cc_final: 0.7952 (mttp) REVERT: Z 207 ASP cc_start: 0.8358 (t70) cc_final: 0.8033 (t0) REVERT: Z 211 TYR cc_start: 0.7446 (t80) cc_final: 0.7101 (t80) REVERT: Z 236 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8447 (tp) REVERT: a 150 SER cc_start: 0.8631 (OUTLIER) cc_final: 0.8074 (p) REVERT: a 186 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.7836 (ttpt) REVERT: b 7 MET cc_start: 0.6496 (tpt) cc_final: 0.6239 (tpt) REVERT: b 92 VAL cc_start: 0.8625 (p) cc_final: 0.8291 (m) REVERT: b 112 PHE cc_start: 0.4368 (m-10) cc_final: 0.3023 (m-10) REVERT: b 156 PHE cc_start: 0.8172 (t80) cc_final: 0.7838 (t80) REVERT: c 57 MET cc_start: 0.6981 (mtp) cc_final: 0.6564 (mtp) REVERT: c 71 ASP cc_start: 0.7325 (t0) cc_final: 0.6423 (m-30) REVERT: c 72 VAL cc_start: 0.8639 (t) cc_final: 0.8172 (p) REVERT: c 155 VAL cc_start: 0.8818 (OUTLIER) cc_final: 0.8454 (m) REVERT: c 158 ASP cc_start: 0.8557 (t0) cc_final: 0.7875 (t0) REVERT: c 183 HIS cc_start: 0.8047 (m-70) cc_final: 0.7541 (t-90) REVERT: c 186 LYS cc_start: 0.8709 (mmpt) cc_final: 0.8034 (ptpt) REVERT: c 200 TYR cc_start: 0.8408 (OUTLIER) cc_final: 0.7284 (p90) REVERT: c 214 GLN cc_start: 0.8950 (mm110) cc_final: 0.8599 (mp10) REVERT: c 216 MET cc_start: 0.8488 (ptm) cc_final: 0.8095 (tpp) REVERT: c 220 LEU cc_start: 0.7656 (mp) cc_final: 0.7387 (mp) REVERT: d 43 LEU cc_start: 0.8140 (mt) cc_final: 0.7927 (pp) REVERT: d 48 LEU cc_start: 0.7655 (mt) cc_final: 0.7445 (mt) REVERT: d 65 ARG cc_start: 0.7874 (ptm160) cc_final: 0.7486 (tpp-160) REVERT: d 105 PHE cc_start: 0.8950 (t80) cc_final: 0.8565 (t80) REVERT: d 111 ARG cc_start: 0.7871 (mtm-85) cc_final: 0.7413 (ttm-80) REVERT: d 206 MET cc_start: 0.8822 (ptm) cc_final: 0.8548 (ppp) REVERT: d 241 GLU cc_start: 0.8478 (mt-10) cc_final: 0.8113 (tp30) REVERT: f 58 MET cc_start: 0.2096 (mmm) cc_final: 0.0807 (ttp) REVERT: f 282 PHE cc_start: 0.3380 (OUTLIER) cc_final: 0.3157 (t80) REVERT: f 400 TYR cc_start: 0.1644 (m-10) cc_final: 0.1423 (m-10) REVERT: A 90 GLU cc_start: 0.8541 (mm-30) cc_final: 0.8301 (tm-30) REVERT: A 176 ASP cc_start: 0.9080 (m-30) cc_final: 0.8461 (t0) REVERT: A 259 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8010 (tp30) REVERT: A 275 ASP cc_start: 0.8400 (t70) cc_final: 0.7971 (t0) REVERT: A 285 PHE cc_start: 0.9237 (p90) cc_final: 0.8577 (p90) REVERT: A 287 ASP cc_start: 0.8613 (p0) cc_final: 0.8193 (p0) REVERT: A 310 ASP cc_start: 0.8021 (m-30) cc_final: 0.7758 (t0) REVERT: B 71 TYR cc_start: 0.3595 (m-80) cc_final: 0.3391 (m-80) REVERT: B 85 MET cc_start: 0.4767 (ttp) cc_final: 0.4540 (ttp) REVERT: B 210 TYR cc_start: 0.9144 (m-10) cc_final: 0.8789 (m-80) REVERT: B 295 TYR cc_start: 0.8000 (m-10) cc_final: 0.7477 (m-10) REVERT: B 303 ARG cc_start: 0.8338 (mtt90) cc_final: 0.8017 (ttm110) REVERT: B 334 ILE cc_start: 0.9427 (tp) cc_final: 0.9167 (tt) REVERT: B 425 ASN cc_start: 0.8689 (t0) cc_final: 0.7533 (m110) REVERT: C 48 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8511 (tm-30) REVERT: C 49 ARG cc_start: 0.8167 (OUTLIER) cc_final: 0.7194 (ttp80) REVERT: C 92 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8290 (mp0) REVERT: C 104 ASP cc_start: 0.8851 (m-30) cc_final: 0.8629 (m-30) REVERT: C 160 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8477 (mm-30) REVERT: C 350 LEU cc_start: 0.7921 (mt) cc_final: 0.7685 (mm) REVERT: C 384 GLU cc_start: 0.8558 (pt0) cc_final: 0.8216 (tp30) REVERT: C 387 VAL cc_start: 0.9160 (t) cc_final: 0.8751 (t) REVERT: D 41 TYR cc_start: 0.6500 (t80) cc_final: 0.6226 (t80) REVERT: D 64 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8057 (mm-30) REVERT: D 94 GLU cc_start: 0.7944 (pm20) cc_final: 0.7473 (pm20) REVERT: D 135 HIS cc_start: 0.8848 (t-170) cc_final: 0.8616 (t-90) REVERT: D 192 LYS cc_start: 0.9055 (tptp) cc_final: 0.8801 (tppt) REVERT: D 222 HIS cc_start: 0.7389 (m90) cc_final: 0.6269 (m90) REVERT: D 249 ASP cc_start: 0.8639 (p0) cc_final: 0.8360 (p0) REVERT: D 318 ASP cc_start: 0.8155 (t0) cc_final: 0.7725 (t0) REVERT: D 328 ASP cc_start: 0.8125 (p0) cc_final: 0.7923 (m-30) REVERT: D 336 PRO cc_start: 0.7414 (Cg_exo) cc_final: 0.7199 (Cg_endo) REVERT: D 369 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8460 (mmtm) REVERT: E 52 SER cc_start: 0.8232 (p) cc_final: 0.7534 (p) REVERT: E 107 ILE cc_start: 0.9220 (mt) cc_final: 0.8765 (mm) REVERT: E 108 MET cc_start: 0.9041 (mmt) cc_final: 0.8588 (mmm) REVERT: E 121 ASN cc_start: 0.8920 (m-40) cc_final: 0.8556 (p0) REVERT: E 155 ASN cc_start: 0.8064 (t0) cc_final: 0.7702 (t0) REVERT: E 170 CYS cc_start: 0.8323 (p) cc_final: 0.7486 (m) REVERT: E 233 ASP cc_start: 0.9017 (t0) cc_final: 0.8751 (t70) REVERT: E 261 LEU cc_start: 0.9435 (mt) cc_final: 0.9195 (mt) REVERT: E 286 ASP cc_start: 0.8976 (t0) cc_final: 0.8169 (t0) REVERT: E 314 LYS cc_start: 0.9413 (mttt) cc_final: 0.9212 (mptp) REVERT: E 368 MET cc_start: 0.7950 (mpp) cc_final: 0.7654 (mmt) REVERT: F 121 CYS cc_start: 0.8951 (m) cc_final: 0.8418 (m) REVERT: F 175 MET cc_start: 0.8746 (mtt) cc_final: 0.8414 (mtt) REVERT: F 192 ASP cc_start: 0.8573 (m-30) cc_final: 0.8211 (t0) REVERT: F 212 PHE cc_start: 0.8991 (m-80) cc_final: 0.8599 (m-80) REVERT: F 218 GLN cc_start: 0.8475 (mt0) cc_final: 0.7974 (mp10) REVERT: G 58 ASP cc_start: 0.8400 (m-30) cc_final: 0.7836 (t0) REVERT: G 62 ASP cc_start: 0.8312 (t0) cc_final: 0.7760 (t0) REVERT: G 131 MET cc_start: 0.8938 (mtt) cc_final: 0.8237 (mtp) REVERT: G 144 ASP cc_start: 0.8361 (t70) cc_final: 0.7546 (t0) REVERT: G 147 GLN cc_start: 0.8295 (mm-40) cc_final: 0.7532 (mp10) REVERT: G 150 GLN cc_start: 0.8435 (pt0) cc_final: 0.7856 (pm20) REVERT: G 159 TYR cc_start: 0.8550 (t80) cc_final: 0.7792 (t80) REVERT: G 160 TYR cc_start: 0.8297 (p90) cc_final: 0.7840 (p90) REVERT: G 193 GLN cc_start: 0.8085 (mt0) cc_final: 0.7527 (tm-30) REVERT: H 50 LYS cc_start: 0.7970 (ttpt) cc_final: 0.7769 (ttpt) REVERT: H 51 LYS cc_start: 0.8613 (mtpp) cc_final: 0.8165 (ttmm) REVERT: H 112 GLN cc_start: 0.8908 (mm110) cc_final: 0.8666 (mm-40) REVERT: H 203 MET cc_start: 0.8123 (ttm) cc_final: 0.7563 (mmp) REVERT: H 207 ASN cc_start: 0.6548 (m110) cc_final: 0.6250 (t0) REVERT: I 63 GLU cc_start: 0.8931 (tp30) cc_final: 0.8508 (tm-30) REVERT: I 93 ILE cc_start: 0.8276 (mt) cc_final: 0.7778 (mt) REVERT: I 178 ASP cc_start: 0.8610 (t0) cc_final: 0.7961 (m-30) REVERT: I 209 GLU cc_start: 0.8484 (pm20) cc_final: 0.8201 (pm20) REVERT: I 212 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7991 (mm-30) REVERT: J 30 SER cc_start: 0.8002 (m) cc_final: 0.7331 (p) REVERT: J 54 GLN cc_start: 0.3552 (OUTLIER) cc_final: 0.2063 (pp30) REVERT: J 105 GLU cc_start: 0.7612 (tm-30) cc_final: 0.7401 (tm-30) REVERT: J 159 ASN cc_start: 0.8920 (OUTLIER) cc_final: 0.8448 (m-40) REVERT: J 215 GLN cc_start: 0.8494 (mm110) cc_final: 0.8081 (mp10) REVERT: J 221 ASN cc_start: 0.8226 (p0) cc_final: 0.7963 (p0) REVERT: K 12 VAL cc_start: 0.8004 (m) cc_final: 0.7457 (t) REVERT: K 14 THR cc_start: 0.7628 (m) cc_final: 0.6238 (p) REVERT: K 20 ARG cc_start: 0.7650 (pmm-80) cc_final: 0.7193 (ptm160) REVERT: L 42 THR cc_start: 0.9060 (p) cc_final: 0.8732 (p) REVERT: L 94 ASP cc_start: 0.8253 (p0) cc_final: 0.7603 (p0) REVERT: L 103 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8805 (tp) REVERT: L 153 TYR cc_start: 0.9058 (p90) cc_final: 0.8758 (p90) REVERT: L 154 PHE cc_start: 0.8291 (m-10) cc_final: 0.7664 (m-10) REVERT: L 178 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7901 (pt0) REVERT: L 189 LYS cc_start: 0.8485 (pttp) cc_final: 0.8278 (ptmt) REVERT: L 197 GLU cc_start: 0.8991 (tp30) cc_final: 0.8447 (tp30) REVERT: L 204 ASP cc_start: 0.8007 (p0) cc_final: 0.7678 (p0) REVERT: L 222 THR cc_start: 0.8925 (m) cc_final: 0.8355 (p) REVERT: L 227 ASP cc_start: 0.9298 (OUTLIER) cc_final: 0.8688 (p0) REVERT: M 8 ASP cc_start: 0.8242 (p0) cc_final: 0.7937 (p0) REVERT: M 114 ARG cc_start: 0.8414 (mmm160) cc_final: 0.8027 (mmt90) REVERT: M 122 TYR cc_start: 0.9062 (m-10) cc_final: 0.8808 (m-80) REVERT: M 184 MET cc_start: 0.8132 (mtt) cc_final: 0.7585 (mtt) REVERT: M 185 THR cc_start: 0.8898 (p) cc_final: 0.8216 (t) REVERT: M 188 ASP cc_start: 0.9039 (m-30) cc_final: 0.8612 (t70) REVERT: N 39 ASP cc_start: 0.9126 (m-30) cc_final: 0.8248 (t0) REVERT: N 119 MET cc_start: 0.8956 (ptm) cc_final: 0.8723 (ptm) REVERT: N 120 MET cc_start: 0.8055 (ttp) cc_final: 0.7637 (ttp) REVERT: N 165 GLU cc_start: 0.8634 (tm-30) cc_final: 0.8308 (tm-30) REVERT: N 174 ILE cc_start: 0.8014 (mt) cc_final: 0.7492 (mp) REVERT: O 22 GLU cc_start: 0.8311 (tp30) cc_final: 0.8027 (mt-10) REVERT: O 64 GLU cc_start: 0.8544 (tt0) cc_final: 0.8085 (tm-30) REVERT: O 70 THR cc_start: 0.9226 (p) cc_final: 0.9023 (p) REVERT: O 98 LEU cc_start: 0.9127 (mt) cc_final: 0.8749 (mt) REVERT: O 135 MET cc_start: 0.8559 (tpp) cc_final: 0.8334 (tpp) REVERT: P 14 MET cc_start: 0.8045 (ttm) cc_final: 0.7687 (ttp) REVERT: P 25 ASP cc_start: 0.8134 (p0) cc_final: 0.7854 (p0) REVERT: P 31 GLN cc_start: 0.8453 (mt0) cc_final: 0.8096 (mt0) REVERT: P 82 ILE cc_start: 0.7917 (tt) cc_final: 0.7712 (tp) REVERT: P 104 TYR cc_start: 0.8349 (m-80) cc_final: 0.8139 (m-80) REVERT: P 106 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8330 (mt-10) REVERT: P 134 ASP cc_start: 0.8674 (m-30) cc_final: 0.7934 (p0) REVERT: P 135 ASP cc_start: 0.7812 (p0) cc_final: 0.7547 (p0) REVERT: P 183 MET cc_start: 0.7984 (mmm) cc_final: 0.7482 (mmm) REVERT: P 191 GLU cc_start: 0.8010 (pt0) cc_final: 0.7169 (pm20) REVERT: Q 3 TYR cc_start: 0.7620 (t80) cc_final: 0.7228 (t80) REVERT: Q 30 ASP cc_start: 0.7907 (p0) cc_final: 0.7427 (t0) REVERT: Q 39 SER cc_start: 0.8906 (m) cc_final: 0.8133 (p) REVERT: Q 40 GLU cc_start: 0.8922 (mm-30) cc_final: 0.8451 (pp20) REVERT: Q 158 GLU cc_start: 0.9273 (pt0) cc_final: 0.9031 (pp20) REVERT: Q 162 LYS cc_start: 0.7931 (mtpt) cc_final: 0.7492 (ttmm) REVERT: R 26 ILE cc_start: 0.8634 (mt) cc_final: 0.8329 (mt) REVERT: R 72 GLU cc_start: 0.8002 (pm20) cc_final: 0.7685 (pm20) REVERT: R 127 SER cc_start: 0.7914 (t) cc_final: 0.7680 (t) REVERT: S 206 GLU cc_start: 0.6821 (tt0) cc_final: 0.6612 (tm-30) REVERT: T 26 MET cc_start: 0.7849 (mtp) cc_final: 0.7314 (mmm) REVERT: T 38 ASN cc_start: 0.8639 (t0) cc_final: 0.8385 (p0) REVERT: T 39 ILE cc_start: 0.8827 (pt) cc_final: 0.8544 (pt) REVERT: T 43 MET cc_start: 0.8848 (ttp) cc_final: 0.8321 (tmm) REVERT: T 126 ASP cc_start: 0.8594 (t0) cc_final: 0.8296 (t0) REVERT: T 180 ASP cc_start: 0.7162 (t0) cc_final: 0.6476 (t0) REVERT: g 62 ASP cc_start: 0.7737 (t0) cc_final: 0.7404 (t0) REVERT: g 120 ASP cc_start: 0.9018 (m-30) cc_final: 0.8747 (m-30) REVERT: g 166 THR cc_start: 0.7836 (m) cc_final: 0.7473 (m) REVERT: h 7 SER cc_start: 0.8909 (m) cc_final: 0.8560 (p) REVERT: h 21 GLN cc_start: 0.8097 (mm-40) cc_final: 0.7887 (mp10) REVERT: h 45 VAL cc_start: 0.9592 (t) cc_final: 0.9383 (p) REVERT: h 58 ASP cc_start: 0.8243 (t0) cc_final: 0.7496 (t0) REVERT: h 64 LYS cc_start: 0.8101 (mmtp) cc_final: 0.7817 (mmmm) REVERT: h 79 MET cc_start: 0.6409 (ptp) cc_final: 0.4928 (tpt) REVERT: h 109 GLN cc_start: 0.8882 (mm-40) cc_final: 0.8575 (mp10) REVERT: h 146 LEU cc_start: 0.9002 (tp) cc_final: 0.8583 (tt) REVERT: h 171 LYS cc_start: 0.9021 (mtpt) cc_final: 0.8410 (tptm) REVERT: h 181 ASP cc_start: 0.9021 (m-30) cc_final: 0.7911 (p0) REVERT: h 186 ASP cc_start: 0.8941 (m-30) cc_final: 0.8670 (m-30) REVERT: h 219 ARG cc_start: 0.8355 (ptm-80) cc_final: 0.7949 (ptm-80) REVERT: i 41 ASP cc_start: 0.8881 (p0) cc_final: 0.8415 (t0) REVERT: i 48 GLU cc_start: 0.7950 (tt0) cc_final: 0.7623 (tp30) REVERT: i 69 ASN cc_start: 0.8141 (t0) cc_final: 0.7410 (t0) REVERT: i 89 GLU cc_start: 0.9185 (tp30) cc_final: 0.8917 (tp30) REVERT: i 93 ILE cc_start: 0.9062 (mt) cc_final: 0.8678 (mm) REVERT: i 108 GLU cc_start: 0.8393 (tt0) cc_final: 0.7624 (tp30) REVERT: i 151 ASP cc_start: 0.8961 (m-30) cc_final: 0.8714 (m-30) REVERT: i 223 THR cc_start: 0.9170 (m) cc_final: 0.8834 (m) REVERT: j 8 THR cc_start: 0.9414 (m) cc_final: 0.8805 (p) REVERT: j 21 TYR cc_start: 0.8089 (m-10) cc_final: 0.7536 (m-80) REVERT: j 92 GLN cc_start: 0.8594 (tp-100) cc_final: 0.8099 (tp40) REVERT: k 14 THR cc_start: 0.9163 (m) cc_final: 0.8628 (p) REVERT: k 20 ARG cc_start: 0.6837 (pmm-80) cc_final: 0.4954 (tpt170) REVERT: k 52 LYS cc_start: 0.7664 (mttp) cc_final: 0.7200 (mmmt) REVERT: k 90 ASP cc_start: 0.9099 (t70) cc_final: 0.8825 (t70) REVERT: k 107 MET cc_start: 0.8412 (ttm) cc_final: 0.8160 (tpt) REVERT: k 206 MET cc_start: 0.6633 (ptp) cc_final: 0.5669 (ptt) REVERT: k 228 MET cc_start: 0.8666 (ttt) cc_final: 0.8259 (tpp) REVERT: l 6 TYR cc_start: 0.9002 (m-80) cc_final: 0.8467 (m-80) REVERT: l 24 TYR cc_start: 0.8674 (m-10) cc_final: 0.8295 (m-10) REVERT: l 41 LYS cc_start: 0.9275 (mtmt) cc_final: 0.8784 (mtmt) REVERT: l 91 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8343 (mm-30) REVERT: l 103 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8646 (tm) REVERT: l 152 ASN cc_start: 0.8089 (t0) cc_final: 0.7670 (p0) REVERT: l 161 ILE cc_start: 0.8854 (OUTLIER) cc_final: 0.8653 (pp) REVERT: l 180 MET cc_start: 0.8572 (mmm) cc_final: 0.8042 (mmm) REVERT: m 67 PHE cc_start: 0.8264 (m-10) cc_final: 0.7548 (m-10) REVERT: m 75 MET cc_start: 0.8276 (ttm) cc_final: 0.7771 (ttm) REVERT: m 150 MET cc_start: 0.8468 (tmm) cc_final: 0.7761 (tmm) REVERT: m 186 CYS cc_start: 0.8319 (p) cc_final: 0.7506 (m) REVERT: n 34 LEU cc_start: 0.9132 (mt) cc_final: 0.8726 (mt) REVERT: n 144 ARG cc_start: 0.7853 (ttp80) cc_final: 0.7487 (mtm110) REVERT: n 181 GLU cc_start: 0.9169 (tt0) cc_final: 0.8931 (tm-30) REVERT: n 185 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7650 (tm-30) REVERT: o 22 GLU cc_start: 0.8059 (tp30) cc_final: 0.7404 (tm-30) REVERT: o 54 MET cc_start: 0.9170 (mmm) cc_final: 0.8948 (mmp) REVERT: o 135 MET cc_start: 0.8508 (tpp) cc_final: 0.8071 (tpp) REVERT: o 138 PHE cc_start: 0.8946 (m-10) cc_final: 0.8719 (m-10) REVERT: p 88 MET cc_start: 0.9099 (ttp) cc_final: 0.8868 (ttp) REVERT: p 89 SER cc_start: 0.9047 (m) cc_final: 0.8702 (t) REVERT: p 106 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8072 (mp0) REVERT: p 146 MET cc_start: 0.8258 (mtm) cc_final: 0.7770 (mtp) REVERT: q 38 MET cc_start: 0.8429 (mpp) cc_final: 0.7694 (mpp) REVERT: q 65 GLN cc_start: 0.8590 (mm-40) cc_final: 0.8324 (mm-40) REVERT: q 158 GLU cc_start: 0.8645 (pt0) cc_final: 0.8388 (tm-30) REVERT: q 174 ASN cc_start: 0.8561 (t0) cc_final: 0.8228 (t0) REVERT: q 192 ASP cc_start: 0.8794 (m-30) cc_final: 0.8241 (t0) REVERT: r 32 LYS cc_start: 0.9301 (mtmt) cc_final: 0.9067 (mtpp) REVERT: r 67 GLU cc_start: 0.8942 (tt0) cc_final: 0.8620 (tm-30) REVERT: r 81 LYS cc_start: 0.8308 (tptm) cc_final: 0.7582 (ttpp) REVERT: r 89 GLN cc_start: 0.9199 (mt0) cc_final: 0.8799 (tm-30) REVERT: r 105 ASP cc_start: 0.8339 (t0) cc_final: 0.7917 (t70) REVERT: s 31 GLU cc_start: 0.8952 (pp20) cc_final: 0.8730 (pp20) REVERT: s 50 THR cc_start: 0.9215 (m) cc_final: 0.8784 (p) REVERT: s 69 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8269 (mt-10) REVERT: s 201 GLU cc_start: 0.8510 (mp0) cc_final: 0.8143 (mp0) REVERT: t 43 MET cc_start: 0.8726 (ttp) cc_final: 0.8427 (tmm) REVERT: t 160 LEU cc_start: 0.8812 (mt) cc_final: 0.8352 (tp) REVERT: t 173 MET cc_start: 0.9141 (mmm) cc_final: 0.8763 (mmt) REVERT: t 180 ASP cc_start: 0.7733 (t0) cc_final: 0.7224 (t0) outliers start: 152 outliers final: 59 residues processed: 2893 average time/residue: 1.0508 time to fit residues: 5223.7476 Evaluate side-chains 1386 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 1308 time to evaluate : 9.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 329 HIS Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 274 VAL Chi-restraints excluded: chain W residue 275 ILE Chi-restraints excluded: chain W residue 276 LEU Chi-restraints excluded: chain W residue 357 ARG Chi-restraints excluded: chain W residue 361 HIS Chi-restraints excluded: chain W residue 364 ARG Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 186 LYS Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain b residue 51 LEU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 45 LYS Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 117 THR Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain f residue 282 PHE Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 681 TYR Chi-restraints excluded: chain f residue 712 LYS Chi-restraints excluded: chain f residue 713 PHE Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 771 LEU Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 775 THR Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 788 MET Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain A residue 400 ARG Chi-restraints excluded: chain A residue 401 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 48 GLN Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 92 GLU Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain I residue 20 GLN Chi-restraints excluded: chain I residue 22 GLU Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 159 ASN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain g residue 134 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 161 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1112 optimal weight: 4.9990 chunk 998 optimal weight: 2.9990 chunk 553 optimal weight: 7.9990 chunk 340 optimal weight: 7.9990 chunk 673 optimal weight: 10.0000 chunk 533 optimal weight: 5.9990 chunk 1032 optimal weight: 2.9990 chunk 399 optimal weight: 50.0000 chunk 627 optimal weight: 0.9990 chunk 768 optimal weight: 1.9990 chunk 1195 optimal weight: 5.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 338 HIS U 345 ASN U 415 HIS U 541 HIS U 595 ASN U 768 GLN ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 HIS V 109 ASN ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 311 ASN V 329 HIS V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 452 ASN ** V 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN W 288 HIS W 356 ASN W 362 ASN W 399 ASN W 440 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 322 HIS X 333 GLN ** Y 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 251 HIS Y 363 ASN ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 145 HIS Z 202 ASN ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 169 HIS ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN a 290 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 GLN ** b 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 GLN b 149 ASN c 44 HIS ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 ASN c 180 ASN c 197 ASN ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 269 GLN c 274 ASN ** d 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 88 GLN d 102 ASN ** d 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 293 GLN ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 387 GLN f 396 ASN f 457 ASN f 531 ASN f 565 ASN f 614 HIS f 619 HIS f 715 HIS f 737 ASN f 808 ASN f 826 GLN f 866 GLN ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 293 ASN B 81 ASN B 82 GLN B 368 HIS C 48 GLN C 53 ASN ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 332 HIS D 67 ASN D 133 HIS D 173 GLN D 175 GLN ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 257 ASN D 312 ASN D 353 ASN ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 75 ASN E 254 GLN E 316 HIS E 323 HIS F 130 GLN F 369 HIS G 34 GLN G 128 ASN ** H 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 HIS ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 GLN J 54 GLN J 159 ASN J 205 ASN K 99 HIS K 224 GLN L 185 ASN M 72 HIS M 170 GLN M 221 ASN N 28 ASN O 66 HIS O 165 ASN P 93 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 71 ASN ** Q 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 108 ASN T 188 GLN g 128 ASN h 96 GLN i 53 HIS i 84 ASN i 95 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 154 HIS j 205 ASN k 118 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 190 HIS m 72 HIS n 28 ASN n 71 ASN o 66 HIS o 165 ASN p 93 ASN p 157 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 65 GLN ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 147 GLN Total number of N/Q/H flips: 114 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6265 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 105500 Z= 0.260 Angle : 0.750 17.223 142729 Z= 0.386 Chirality : 0.045 0.270 16245 Planarity : 0.006 0.107 18459 Dihedral : 7.869 140.162 14870 Min Nonbonded Distance : 1.905 Molprobity Statistics. All-atom Clashscore : 14.95 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.60 % Favored : 92.28 % Rotamer: Outliers : 3.11 % Allowed : 11.91 % Favored : 84.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.07), residues: 13243 helix: -1.39 (0.06), residues: 5933 sheet: -1.22 (0.12), residues: 1859 loop : -2.72 (0.08), residues: 5451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP d 9 HIS 0.023 0.001 HIS m 201 PHE 0.038 0.002 PHE W 213 TYR 0.038 0.002 TYR g 96 ARG 0.011 0.001 ARG f 680 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1712 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 1370 time to evaluate : 9.487 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.6877 (pm20) cc_final: 0.6498 (pm20) REVERT: U 266 GLN cc_start: 0.9162 (tt0) cc_final: 0.8505 (mp10) REVERT: U 269 ARG cc_start: 0.8836 (ptt-90) cc_final: 0.7763 (tpm170) REVERT: U 588 MET cc_start: 0.7787 (mtp) cc_final: 0.7277 (mmt) REVERT: U 633 CYS cc_start: 0.8904 (m) cc_final: 0.8493 (t) REVERT: U 754 HIS cc_start: 0.8398 (t70) cc_final: 0.7822 (t-170) REVERT: U 766 PHE cc_start: 0.8962 (t80) cc_final: 0.8760 (t80) REVERT: V 110 HIS cc_start: 0.7184 (m90) cc_final: 0.6961 (m-70) REVERT: V 229 SER cc_start: 0.8857 (OUTLIER) cc_final: 0.8654 (p) REVERT: V 282 ASN cc_start: 0.7535 (t0) cc_final: 0.7222 (t0) REVERT: V 295 ILE cc_start: 0.9125 (mm) cc_final: 0.8890 (mm) REVERT: V 451 ILE cc_start: 0.8494 (mp) cc_final: 0.8284 (mt) REVERT: V 492 LYS cc_start: 0.8949 (mmmt) cc_final: 0.8662 (mmtt) REVERT: W 88 MET cc_start: 0.6330 (OUTLIER) cc_final: 0.4835 (tpt) REVERT: W 89 LEU cc_start: 0.5990 (OUTLIER) cc_final: 0.5460 (tp) REVERT: W 101 VAL cc_start: 0.8810 (t) cc_final: 0.8334 (t) REVERT: W 105 VAL cc_start: 0.8787 (m) cc_final: 0.8314 (p) REVERT: W 214 PHE cc_start: 0.8978 (m-80) cc_final: 0.8711 (m-80) REVERT: W 230 MET cc_start: 0.8723 (mmm) cc_final: 0.8489 (mmm) REVERT: W 360 GLU cc_start: 0.9270 (tt0) cc_final: 0.9033 (pt0) REVERT: W 366 MET cc_start: 0.9525 (mtp) cc_final: 0.8678 (ptp) REVERT: W 378 MET cc_start: 0.8642 (ttp) cc_final: 0.8440 (tpp) REVERT: W 436 MET cc_start: 0.8860 (mtm) cc_final: 0.8572 (mtm) REVERT: W 451 MET cc_start: 0.7614 (tmm) cc_final: 0.7275 (ppp) REVERT: X 99 MET cc_start: 0.7436 (tpp) cc_final: 0.7225 (tpp) REVERT: X 156 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7089 (mt-10) REVERT: X 214 SER cc_start: 0.7878 (m) cc_final: 0.7249 (p) REVERT: X 239 TYR cc_start: 0.3586 (m-10) cc_final: 0.3321 (m-10) REVERT: X 344 ARG cc_start: 0.7019 (OUTLIER) cc_final: 0.6653 (ptm-80) REVERT: Y 144 LEU cc_start: 0.9062 (mp) cc_final: 0.8858 (tp) REVERT: Y 162 GLU cc_start: 0.9538 (tp30) cc_final: 0.9226 (mp0) REVERT: Y 168 ILE cc_start: 0.7354 (mp) cc_final: 0.6793 (mt) REVERT: Y 173 ASP cc_start: 0.9044 (m-30) cc_final: 0.8835 (m-30) REVERT: Y 188 CYS cc_start: 0.9108 (m) cc_final: 0.8012 (t) REVERT: Y 196 GLN cc_start: 0.9228 (mm110) cc_final: 0.8811 (tp-100) REVERT: Y 222 TYR cc_start: 0.8667 (m-10) cc_final: 0.7934 (m-80) REVERT: Y 228 MET cc_start: 0.8579 (mtm) cc_final: 0.8227 (mtm) REVERT: Y 280 GLN cc_start: 0.8507 (tm130) cc_final: 0.8057 (mm110) REVERT: Y 308 LEU cc_start: 0.8361 (mm) cc_final: 0.8100 (mp) REVERT: Z 24 ASN cc_start: 0.9171 (t0) cc_final: 0.8933 (m110) REVERT: Z 43 TRP cc_start: 0.6152 (p90) cc_final: 0.5692 (p90) REVERT: Z 63 LYS cc_start: 0.8281 (mttm) cc_final: 0.7734 (ptpt) REVERT: Z 69 PHE cc_start: 0.7025 (t80) cc_final: 0.6672 (t80) REVERT: Z 78 MET cc_start: 0.9034 (ttt) cc_final: 0.8806 (ttm) REVERT: Z 126 VAL cc_start: 0.8430 (m) cc_final: 0.7481 (p) REVERT: Z 131 LEU cc_start: 0.7976 (tp) cc_final: 0.7613 (tp) REVERT: Z 204 LYS cc_start: 0.8420 (mptt) cc_final: 0.8041 (mttp) REVERT: Z 207 ASP cc_start: 0.8572 (t70) cc_final: 0.8018 (t0) REVERT: Z 211 TYR cc_start: 0.7429 (t80) cc_final: 0.6904 (t80) REVERT: Z 220 LEU cc_start: 0.7679 (OUTLIER) cc_final: 0.7360 (mt) REVERT: Z 231 GLN cc_start: 0.8075 (OUTLIER) cc_final: 0.7843 (mt0) REVERT: Z 234 PHE cc_start: 0.7992 (m-10) cc_final: 0.7734 (m-10) REVERT: a 109 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7301 (mm-30) REVERT: a 150 SER cc_start: 0.8280 (OUTLIER) cc_final: 0.8071 (p) REVERT: a 154 ARG cc_start: 0.7429 (ttp-170) cc_final: 0.7173 (ttp-170) REVERT: a 238 TYR cc_start: 0.8991 (m-80) cc_final: 0.8710 (m-80) REVERT: b 1 MET cc_start: 0.2830 (OUTLIER) cc_final: 0.2355 (mtp) REVERT: b 156 PHE cc_start: 0.8174 (t80) cc_final: 0.7737 (t80) REVERT: c 32 TYR cc_start: 0.7800 (m-80) cc_final: 0.7445 (m-10) REVERT: c 41 MET cc_start: 0.8205 (mmp) cc_final: 0.7940 (mmp) REVERT: c 57 MET cc_start: 0.6963 (mtp) cc_final: 0.6532 (mtp) REVERT: c 75 MET cc_start: 0.8655 (ttt) cc_final: 0.7622 (tmm) REVERT: c 155 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8371 (m) REVERT: c 183 HIS cc_start: 0.8371 (m-70) cc_final: 0.7741 (t-90) REVERT: c 186 LYS cc_start: 0.8579 (mmpt) cc_final: 0.7937 (ptpt) REVERT: c 200 TYR cc_start: 0.8842 (OUTLIER) cc_final: 0.7884 (p90) REVERT: c 216 MET cc_start: 0.8571 (ptm) cc_final: 0.8056 (tpt) REVERT: d 111 ARG cc_start: 0.7190 (mtm-85) cc_final: 0.6960 (ttm-80) REVERT: d 241 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8216 (tp30) REVERT: e 5 LYS cc_start: 0.7389 (pttp) cc_final: 0.7032 (pptt) REVERT: e 49 GLU cc_start: 0.6839 (tp30) cc_final: 0.6627 (mt-10) REVERT: e 66 LYS cc_start: 0.7233 (ptpt) cc_final: 0.6876 (ptpt) REVERT: f 58 MET cc_start: 0.2487 (mmm) cc_final: 0.0811 (ttt) REVERT: f 113 MET cc_start: 0.1233 (tpt) cc_final: 0.0950 (tpt) REVERT: f 400 TYR cc_start: 0.1868 (m-10) cc_final: 0.1479 (m-10) REVERT: f 745 LEU cc_start: 0.3848 (OUTLIER) cc_final: 0.3383 (tt) REVERT: f 787 LEU cc_start: 0.1548 (OUTLIER) cc_final: 0.0267 (pt) REVERT: A 176 ASP cc_start: 0.9074 (m-30) cc_final: 0.8665 (t0) REVERT: A 256 MET cc_start: 0.7506 (mtm) cc_final: 0.7281 (mtm) REVERT: A 259 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8115 (tp30) REVERT: A 285 PHE cc_start: 0.9216 (p90) cc_final: 0.8435 (p90) REVERT: A 310 ASP cc_start: 0.8141 (m-30) cc_final: 0.7685 (t0) REVERT: A 401 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.7155 (ttp-110) REVERT: B 130 GLU cc_start: 0.8470 (pm20) cc_final: 0.8180 (pm20) REVERT: B 210 TYR cc_start: 0.9227 (m-10) cc_final: 0.8847 (m-80) REVERT: B 254 GLU cc_start: 0.8000 (pt0) cc_final: 0.7751 (pt0) REVERT: B 259 TYR cc_start: 0.7966 (m-10) cc_final: 0.7719 (m-10) REVERT: B 293 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8032 (mtmm) REVERT: B 303 ARG cc_start: 0.8371 (mtt90) cc_final: 0.7991 (ttm110) REVERT: B 334 ILE cc_start: 0.9391 (tp) cc_final: 0.9166 (tt) REVERT: B 405 MET cc_start: 0.9112 (mmp) cc_final: 0.8866 (mmp) REVERT: B 412 MET cc_start: 0.8291 (tpp) cc_final: 0.7774 (tpp) REVERT: B 425 ASN cc_start: 0.8505 (t0) cc_final: 0.7782 (m110) REVERT: C 65 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.8022 (tp) REVERT: C 92 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8516 (mp0) REVERT: C 139 MET cc_start: 0.8717 (mmp) cc_final: 0.8475 (mmp) REVERT: C 160 GLU cc_start: 0.8756 (mm-30) cc_final: 0.8493 (tp30) REVERT: C 350 LEU cc_start: 0.8144 (mt) cc_final: 0.7828 (mm) REVERT: C 351 MET cc_start: 0.8840 (tpp) cc_final: 0.8607 (tpp) REVERT: C 387 VAL cc_start: 0.8996 (t) cc_final: 0.8762 (t) REVERT: D 64 GLU cc_start: 0.8382 (mm-30) cc_final: 0.8004 (mm-30) REVERT: D 116 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8512 (tm) REVERT: D 152 MET cc_start: 0.7895 (mtm) cc_final: 0.7489 (mmm) REVERT: D 222 HIS cc_start: 0.7016 (m90) cc_final: 0.6655 (m-70) REVERT: D 318 ASP cc_start: 0.8262 (t0) cc_final: 0.7777 (t0) REVERT: D 339 ARG cc_start: 0.8546 (tpt90) cc_final: 0.7850 (tpm170) REVERT: E 107 ILE cc_start: 0.9136 (mt) cc_final: 0.8920 (mm) REVERT: E 108 MET cc_start: 0.9031 (mmt) cc_final: 0.8599 (mmm) REVERT: E 122 MET cc_start: 0.8658 (mtp) cc_final: 0.8345 (tmm) REVERT: E 233 ASP cc_start: 0.9085 (t0) cc_final: 0.7934 (p0) REVERT: E 257 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.8074 (tm) REVERT: E 286 ASP cc_start: 0.9100 (t0) cc_final: 0.8523 (t0) REVERT: E 352 MET cc_start: 0.8545 (mmm) cc_final: 0.7934 (mmm) REVERT: E 382 SER cc_start: 0.8762 (p) cc_final: 0.8526 (t) REVERT: F 175 MET cc_start: 0.8576 (mtt) cc_final: 0.8304 (mtt) REVERT: F 192 ASP cc_start: 0.8760 (m-30) cc_final: 0.8523 (t0) REVERT: F 217 ILE cc_start: 0.7677 (OUTLIER) cc_final: 0.7386 (tp) REVERT: F 218 GLN cc_start: 0.8457 (mt0) cc_final: 0.7918 (mp10) REVERT: F 287 GLU cc_start: 0.8317 (mp0) cc_final: 0.8103 (mp0) REVERT: F 356 MET cc_start: 0.7362 (mmm) cc_final: 0.7081 (mmm) REVERT: F 397 LYS cc_start: 0.9344 (tmtp) cc_final: 0.9130 (ttpt) REVERT: G 22 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8480 (pp) REVERT: G 58 ASP cc_start: 0.8467 (m-30) cc_final: 0.8075 (t0) REVERT: G 62 ASP cc_start: 0.8286 (t0) cc_final: 0.7842 (t0) REVERT: H 12 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8475 (t) REVERT: H 51 LYS cc_start: 0.8615 (mtpp) cc_final: 0.8024 (ttmm) REVERT: H 150 ASP cc_start: 0.8922 (t0) cc_final: 0.8627 (t0) REVERT: H 203 MET cc_start: 0.7884 (ttm) cc_final: 0.7487 (mmp) REVERT: H 209 GLU cc_start: 0.6949 (tt0) cc_final: 0.6740 (tt0) REVERT: I 41 ASP cc_start: 0.8212 (p0) cc_final: 0.7734 (p0) REVERT: I 48 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7767 (pp20) REVERT: I 63 GLU cc_start: 0.8932 (tp30) cc_final: 0.8322 (tp30) REVERT: I 89 GLU cc_start: 0.8988 (tm-30) cc_final: 0.8757 (tm-30) REVERT: I 90 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8083 (pt) REVERT: I 93 ILE cc_start: 0.8330 (mt) cc_final: 0.7945 (mt) REVERT: I 178 ASP cc_start: 0.8294 (t0) cc_final: 0.7728 (m-30) REVERT: J 147 THR cc_start: 0.9090 (m) cc_final: 0.8716 (p) REVERT: J 215 GLN cc_start: 0.8479 (mm110) cc_final: 0.8117 (pt0) REVERT: K 12 VAL cc_start: 0.8105 (m) cc_final: 0.7546 (t) REVERT: K 14 THR cc_start: 0.7747 (m) cc_final: 0.6792 (p) REVERT: K 20 ARG cc_start: 0.8110 (pmm-80) cc_final: 0.7767 (ptm160) REVERT: K 21 LEU cc_start: 0.6347 (OUTLIER) cc_final: 0.6133 (mp) REVERT: L 103 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8744 (tm) REVERT: L 154 PHE cc_start: 0.8238 (m-10) cc_final: 0.7826 (m-10) REVERT: L 197 GLU cc_start: 0.9104 (tp30) cc_final: 0.8498 (tp30) REVERT: L 222 THR cc_start: 0.8361 (m) cc_final: 0.7688 (p) REVERT: L 227 ASP cc_start: 0.9038 (OUTLIER) cc_final: 0.8655 (p0) REVERT: M 114 ARG cc_start: 0.8526 (mmm160) cc_final: 0.8216 (mmt90) REVERT: M 184 MET cc_start: 0.8616 (mtt) cc_final: 0.8115 (mtt) REVERT: M 188 ASP cc_start: 0.8885 (m-30) cc_final: 0.8542 (t70) REVERT: N 39 ASP cc_start: 0.9098 (m-30) cc_final: 0.8373 (t0) REVERT: N 89 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.8723 (ttp80) REVERT: N 106 GLN cc_start: 0.9312 (tt0) cc_final: 0.8996 (tt0) REVERT: N 119 MET cc_start: 0.9054 (ptm) cc_final: 0.8739 (ptm) REVERT: N 120 MET cc_start: 0.8135 (ttp) cc_final: 0.7632 (ttp) REVERT: O 64 GLU cc_start: 0.8523 (tt0) cc_final: 0.8308 (tp30) REVERT: O 135 MET cc_start: 0.8836 (tpp) cc_final: 0.8595 (tpp) REVERT: O 141 LYS cc_start: 0.8608 (tppt) cc_final: 0.8250 (mtmt) REVERT: O 186 LEU cc_start: 0.7420 (OUTLIER) cc_final: 0.7206 (pp) REVERT: P 14 MET cc_start: 0.7669 (ttm) cc_final: 0.7421 (ttp) REVERT: P 31 GLN cc_start: 0.8495 (mt0) cc_final: 0.8186 (mt0) REVERT: P 45 MET cc_start: 0.8254 (mmm) cc_final: 0.8047 (mmm) REVERT: P 104 TYR cc_start: 0.8459 (m-80) cc_final: 0.8194 (m-80) REVERT: P 106 GLU cc_start: 0.8448 (mt-10) cc_final: 0.7704 (mm-30) REVERT: P 134 ASP cc_start: 0.8717 (m-30) cc_final: 0.8050 (p0) REVERT: P 135 ASP cc_start: 0.7814 (p0) cc_final: 0.7485 (p0) REVERT: P 144 GLU cc_start: 0.7820 (mp0) cc_final: 0.7084 (mt-10) REVERT: P 191 GLU cc_start: 0.8175 (pt0) cc_final: 0.7351 (pm20) REVERT: P 204 MET cc_start: 0.7511 (OUTLIER) cc_final: 0.7275 (tpt) REVERT: Q 18 ASP cc_start: 0.8746 (p0) cc_final: 0.8398 (p0) REVERT: Q 30 ASP cc_start: 0.7894 (p0) cc_final: 0.7376 (t0) REVERT: Q 38 MET cc_start: 0.8640 (mtt) cc_final: 0.8070 (mmm) REVERT: Q 40 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8332 (pp20) REVERT: Q 49 GLU cc_start: 0.8232 (pt0) cc_final: 0.7765 (pm20) REVERT: Q 158 GLU cc_start: 0.9223 (pt0) cc_final: 0.8889 (pp20) REVERT: Q 166 GLU cc_start: 0.8904 (tm-30) cc_final: 0.8647 (tm-30) REVERT: R 26 ILE cc_start: 0.8861 (mt) cc_final: 0.8541 (mt) REVERT: R 127 SER cc_start: 0.8280 (t) cc_final: 0.8059 (t) REVERT: S 83 MET cc_start: 0.8425 (mmm) cc_final: 0.8132 (mmt) REVERT: T 3 ASN cc_start: 0.8081 (m-40) cc_final: 0.7793 (m-40) REVERT: T 26 MET cc_start: 0.8049 (mtp) cc_final: 0.7612 (mtp) REVERT: T 38 ASN cc_start: 0.8693 (t0) cc_final: 0.8309 (p0) REVERT: T 43 MET cc_start: 0.8454 (ttp) cc_final: 0.8183 (tmm) REVERT: T 50 MET cc_start: 0.8594 (ttp) cc_final: 0.8005 (ptm) REVERT: T 79 ASP cc_start: 0.9002 (m-30) cc_final: 0.8686 (m-30) REVERT: T 180 ASP cc_start: 0.7285 (t0) cc_final: 0.6558 (t0) REVERT: g 62 ASP cc_start: 0.8096 (t0) cc_final: 0.7677 (t0) REVERT: g 73 THR cc_start: 0.9253 (OUTLIER) cc_final: 0.9004 (p) REVERT: g 112 ASP cc_start: 0.8932 (p0) cc_final: 0.8606 (p0) REVERT: g 131 MET cc_start: 0.8788 (mtm) cc_final: 0.7998 (ptp) REVERT: g 179 LEU cc_start: 0.9444 (mt) cc_final: 0.9213 (mt) REVERT: h 21 GLN cc_start: 0.8099 (mm-40) cc_final: 0.7784 (mp10) REVERT: h 58 ASP cc_start: 0.8239 (t0) cc_final: 0.7578 (t0) REVERT: h 64 LYS cc_start: 0.8271 (mmtp) cc_final: 0.7836 (mmmm) REVERT: h 79 MET cc_start: 0.6348 (ptp) cc_final: 0.4955 (tpt) REVERT: h 86 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8441 (pp) REVERT: h 146 LEU cc_start: 0.9153 (tp) cc_final: 0.8818 (tt) REVERT: h 181 ASP cc_start: 0.9109 (m-30) cc_final: 0.8173 (p0) REVERT: h 186 ASP cc_start: 0.9010 (m-30) cc_final: 0.8742 (m-30) REVERT: i 41 ASP cc_start: 0.8937 (p0) cc_final: 0.8455 (t0) REVERT: i 48 GLU cc_start: 0.8124 (tt0) cc_final: 0.7707 (tp30) REVERT: i 69 ASN cc_start: 0.8138 (t0) cc_final: 0.7895 (t0) REVERT: i 82 ASP cc_start: 0.9041 (m-30) cc_final: 0.8796 (t0) REVERT: i 89 GLU cc_start: 0.9269 (tp30) cc_final: 0.8872 (tp30) REVERT: i 93 ILE cc_start: 0.9092 (mt) cc_final: 0.8635 (mm) REVERT: i 108 GLU cc_start: 0.8377 (tt0) cc_final: 0.7642 (tp30) REVERT: i 151 ASP cc_start: 0.8961 (m-30) cc_final: 0.8063 (m-30) REVERT: j 28 LYS cc_start: 0.7517 (pptt) cc_final: 0.6927 (pptt) REVERT: k 14 THR cc_start: 0.9191 (m) cc_final: 0.8770 (p) REVERT: k 20 ARG cc_start: 0.6258 (pmm-80) cc_final: 0.4557 (tpt170) REVERT: k 64 ILE cc_start: 0.9147 (pt) cc_final: 0.8914 (pt) REVERT: k 156 MET cc_start: 0.8711 (OUTLIER) cc_final: 0.8339 (ttt) REVERT: k 157 ASP cc_start: 0.7156 (t0) cc_final: 0.6365 (t70) REVERT: k 217 LEU cc_start: 0.8748 (mp) cc_final: 0.8096 (tt) REVERT: k 228 MET cc_start: 0.8774 (ttt) cc_final: 0.8377 (tpp) REVERT: l 41 LYS cc_start: 0.9129 (mtmt) cc_final: 0.8674 (mtmt) REVERT: l 91 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8434 (mm-30) REVERT: l 103 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8605 (tm) REVERT: l 152 ASN cc_start: 0.8218 (t0) cc_final: 0.7664 (p0) REVERT: l 180 MET cc_start: 0.8625 (mmm) cc_final: 0.8187 (mmp) REVERT: m 67 PHE cc_start: 0.8282 (m-10) cc_final: 0.7228 (m-10) REVERT: m 75 MET cc_start: 0.8436 (ttm) cc_final: 0.7480 (ttp) REVERT: m 150 MET cc_start: 0.7997 (tmm) cc_final: 0.7259 (tmm) REVERT: m 186 CYS cc_start: 0.8713 (p) cc_final: 0.7808 (m) REVERT: m 212 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7950 (mt-10) REVERT: n 34 LEU cc_start: 0.9209 (mt) cc_final: 0.8931 (mm) REVERT: n 95 MET cc_start: 0.8283 (mmm) cc_final: 0.8027 (mmm) REVERT: n 144 ARG cc_start: 0.7835 (ttp80) cc_final: 0.7416 (ptm-80) REVERT: n 181 GLU cc_start: 0.9199 (tt0) cc_final: 0.8954 (tm-30) REVERT: n 185 GLU cc_start: 0.8416 (mt-10) cc_final: 0.7831 (tm-30) REVERT: o 22 GLU cc_start: 0.8230 (tp30) cc_final: 0.7658 (tm-30) REVERT: o 54 MET cc_start: 0.9053 (mmm) cc_final: 0.8496 (mmm) REVERT: p 34 MET cc_start: 0.8665 (tmm) cc_final: 0.8215 (tmm) REVERT: p 81 GLN cc_start: 0.8459 (mp10) cc_final: 0.8250 (mp10) REVERT: p 106 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7873 (mp0) REVERT: q 1 MET cc_start: 0.8751 (tpp) cc_final: 0.8402 (tpp) REVERT: q 38 MET cc_start: 0.8321 (mpp) cc_final: 0.7690 (mmm) REVERT: q 58 GLU cc_start: 0.8667 (pt0) cc_final: 0.8057 (pp20) REVERT: q 192 ASP cc_start: 0.8983 (m-30) cc_final: 0.8438 (t0) REVERT: r 36 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7247 (mt-10) REVERT: r 67 GLU cc_start: 0.9016 (tt0) cc_final: 0.8709 (tm-30) REVERT: r 81 LYS cc_start: 0.8522 (tptm) cc_final: 0.7588 (ttpp) REVERT: r 89 GLN cc_start: 0.9213 (mt0) cc_final: 0.8888 (tm-30) REVERT: r 105 ASP cc_start: 0.8399 (t0) cc_final: 0.8161 (t0) REVERT: s 69 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8238 (mt-10) REVERT: s 144 MET cc_start: 0.9155 (mtm) cc_final: 0.8593 (mpp) REVERT: s 172 MET cc_start: 0.8912 (mmm) cc_final: 0.8594 (mmm) REVERT: t 43 MET cc_start: 0.8604 (ttp) cc_final: 0.8288 (tmm) REVERT: t 73 ASP cc_start: 0.9323 (t0) cc_final: 0.8652 (p0) REVERT: t 75 GLU cc_start: 0.9007 (tp30) cc_final: 0.8708 (tp30) REVERT: t 96 MET cc_start: 0.8963 (tpp) cc_final: 0.8722 (mmt) REVERT: t 160 LEU cc_start: 0.8860 (mt) cc_final: 0.8486 (tp) REVERT: t 173 MET cc_start: 0.8988 (mmm) cc_final: 0.8695 (mmm) REVERT: t 180 ASP cc_start: 0.7643 (t0) cc_final: 0.7225 (t0) outliers start: 342 outliers final: 148 residues processed: 1644 average time/residue: 0.9109 time to fit residues: 2641.4377 Evaluate side-chains 1269 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1087 time to evaluate : 9.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 577 ILE Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 794 ASP Chi-restraints excluded: chain V residue 229 SER Chi-restraints excluded: chain V residue 251 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 268 GLU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain V residue 329 HIS Chi-restraints excluded: chain V residue 405 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 274 VAL Chi-restraints excluded: chain W residue 275 ILE Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 361 HIS Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 200 ILE Chi-restraints excluded: chain X residue 205 LYS Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 344 ARG Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 98 SER Chi-restraints excluded: chain Y residue 156 LEU Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 49 ASP Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 220 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 375 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 151 GLU Chi-restraints excluded: chain b residue 179 LEU Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain c residue 272 ILE Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 745 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 771 LEU Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 401 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 293 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 92 GLU Chi-restraints excluded: chain D residue 116 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 292 LEU Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 375 VAL Chi-restraints excluded: chain G residue 22 LEU Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 202 LEU Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 12 THR Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain I residue 48 GLU Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 197 LEU Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 204 MET Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain S residue 26 ASP Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 22 ILE Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 197 LEU Chi-restraints excluded: chain k residue 25 GLU Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 163 CYS Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain q residue 143 LEU Chi-restraints excluded: chain r residue 36 GLU Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 179 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 664 optimal weight: 6.9990 chunk 371 optimal weight: 0.9990 chunk 995 optimal weight: 9.9990 chunk 814 optimal weight: 0.8980 chunk 329 optimal weight: 20.0000 chunk 1198 optimal weight: 4.9990 chunk 1294 optimal weight: 9.9990 chunk 1067 optimal weight: 6.9990 chunk 1188 optimal weight: 9.9990 chunk 408 optimal weight: 10.0000 chunk 961 optimal weight: 0.7980 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 756 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 94 ASN Y 251 HIS ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 144 ASN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 GLN b 30 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN f 12 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 150 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 279 GLN C 332 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 HIS ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN ** S 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 205 ASN k 118 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 87 ASN q 99 HIS ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 81 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6297 moved from start: 0.3495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 105500 Z= 0.239 Angle : 0.691 15.136 142729 Z= 0.353 Chirality : 0.044 0.250 16245 Planarity : 0.005 0.103 18459 Dihedral : 7.219 135.746 14771 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 14.14 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.80 % Favored : 92.09 % Rotamer: Outliers : 3.01 % Allowed : 13.07 % Favored : 83.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.21 (0.07), residues: 13243 helix: -0.63 (0.06), residues: 5967 sheet: -0.99 (0.12), residues: 1871 loop : -2.56 (0.08), residues: 5405 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP c 225 HIS 0.018 0.001 HIS m 201 PHE 0.022 0.001 PHE b 143 TYR 0.039 0.001 TYR L 24 ARG 0.010 0.001 ARG X 310 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1472 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1141 time to evaluate : 9.464 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.6979 (pm20) cc_final: 0.6623 (pm20) REVERT: U 266 GLN cc_start: 0.9222 (tt0) cc_final: 0.8573 (mp10) REVERT: U 269 ARG cc_start: 0.8845 (ptt-90) cc_final: 0.7786 (tpm170) REVERT: U 532 MET cc_start: 0.8470 (mtt) cc_final: 0.7937 (mmp) REVERT: U 583 MET cc_start: 0.8695 (mmp) cc_final: 0.8463 (mmm) REVERT: U 633 CYS cc_start: 0.8895 (m) cc_final: 0.8529 (t) REVERT: U 754 HIS cc_start: 0.8664 (t70) cc_final: 0.8042 (t-170) REVERT: U 775 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8826 (tm) REVERT: V 295 ILE cc_start: 0.9154 (mm) cc_final: 0.8884 (mm) REVERT: V 451 ILE cc_start: 0.8461 (mp) cc_final: 0.8224 (mt) REVERT: V 492 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8729 (mmtt) REVERT: W 16 MET cc_start: 0.7675 (tpt) cc_final: 0.7458 (tpt) REVERT: W 88 MET cc_start: 0.6465 (OUTLIER) cc_final: 0.4895 (tpt) REVERT: W 89 LEU cc_start: 0.6127 (OUTLIER) cc_final: 0.5346 (tp) REVERT: W 230 MET cc_start: 0.8872 (mmm) cc_final: 0.8515 (mmm) REVERT: X 99 MET cc_start: 0.8133 (tpp) cc_final: 0.7398 (mmm) REVERT: X 156 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7023 (mt-10) REVERT: X 214 SER cc_start: 0.7919 (m) cc_final: 0.7197 (p) REVERT: X 239 TYR cc_start: 0.3752 (m-10) cc_final: 0.3526 (m-10) REVERT: Y 54 TYR cc_start: 0.8258 (m-80) cc_final: 0.7802 (m-10) REVERT: Y 126 LYS cc_start: 0.9500 (mmmt) cc_final: 0.9128 (mttt) REVERT: Y 188 CYS cc_start: 0.9133 (m) cc_final: 0.8017 (t) REVERT: Y 196 GLN cc_start: 0.9264 (mm110) cc_final: 0.8835 (tp-100) REVERT: Y 222 TYR cc_start: 0.8730 (m-10) cc_final: 0.7984 (m-80) REVERT: Y 308 LEU cc_start: 0.8481 (mm) cc_final: 0.8216 (mp) REVERT: Z 24 ASN cc_start: 0.9176 (t0) cc_final: 0.8957 (m-40) REVERT: Z 43 TRP cc_start: 0.6168 (p90) cc_final: 0.5759 (p90) REVERT: Z 63 LYS cc_start: 0.8266 (mttm) cc_final: 0.7746 (ptpt) REVERT: Z 69 PHE cc_start: 0.6918 (t80) cc_final: 0.6477 (t80) REVERT: Z 78 MET cc_start: 0.9198 (ttt) cc_final: 0.8889 (ttm) REVERT: Z 131 LEU cc_start: 0.7976 (tp) cc_final: 0.7727 (tp) REVERT: Z 191 ILE cc_start: 0.8863 (pt) cc_final: 0.8528 (mt) REVERT: Z 204 LYS cc_start: 0.8398 (mptt) cc_final: 0.7937 (mttt) REVERT: Z 207 ASP cc_start: 0.8445 (t70) cc_final: 0.8109 (t0) REVERT: Z 220 LEU cc_start: 0.7734 (OUTLIER) cc_final: 0.7334 (mt) REVERT: Z 231 GLN cc_start: 0.7998 (OUTLIER) cc_final: 0.7762 (mt0) REVERT: a 56 LEU cc_start: 0.8064 (OUTLIER) cc_final: 0.7820 (tp) REVERT: a 109 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7675 (mm-30) REVERT: a 238 TYR cc_start: 0.9025 (m-80) cc_final: 0.8677 (m-80) REVERT: b 1 MET cc_start: 0.2685 (OUTLIER) cc_final: 0.0093 (tpt) REVERT: b 156 PHE cc_start: 0.8267 (t80) cc_final: 0.7881 (t80) REVERT: c 32 TYR cc_start: 0.7868 (m-80) cc_final: 0.7636 (m-10) REVERT: c 57 MET cc_start: 0.6833 (mtp) cc_final: 0.6526 (mtp) REVERT: c 75 MET cc_start: 0.8665 (ttt) cc_final: 0.7753 (tmm) REVERT: c 133 PHE cc_start: 0.8516 (t80) cc_final: 0.8042 (t80) REVERT: c 186 LYS cc_start: 0.8688 (mmpt) cc_final: 0.7613 (ptpt) REVERT: c 200 TYR cc_start: 0.8871 (OUTLIER) cc_final: 0.8067 (p90) REVERT: c 292 MET cc_start: 0.9065 (OUTLIER) cc_final: 0.8434 (mmt) REVERT: c 303 MET cc_start: 0.8682 (mtp) cc_final: 0.7727 (ttm) REVERT: d 125 LYS cc_start: 0.8998 (mmtt) cc_final: 0.8344 (tmtt) REVERT: d 241 GLU cc_start: 0.8687 (mt-10) cc_final: 0.8362 (tp30) REVERT: e 5 LYS cc_start: 0.7459 (pttp) cc_final: 0.7063 (pptt) REVERT: e 66 LYS cc_start: 0.7310 (ptpt) cc_final: 0.6983 (ptpt) REVERT: f 58 MET cc_start: 0.2828 (mmm) cc_final: 0.0474 (ttt) REVERT: f 294 MET cc_start: 0.0675 (ppp) cc_final: 0.0387 (ppp) REVERT: f 400 TYR cc_start: 0.1822 (m-10) cc_final: 0.1477 (m-10) REVERT: f 787 LEU cc_start: 0.1968 (OUTLIER) cc_final: 0.0574 (pt) REVERT: f 788 MET cc_start: 0.2466 (ppp) cc_final: 0.2063 (ppp) REVERT: A 176 ASP cc_start: 0.9071 (m-30) cc_final: 0.8625 (t0) REVERT: A 259 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8186 (tp30) REVERT: A 285 PHE cc_start: 0.9120 (p90) cc_final: 0.8531 (p90) REVERT: A 310 ASP cc_start: 0.8276 (m-30) cc_final: 0.7831 (t0) REVERT: A 401 ARG cc_start: 0.7486 (OUTLIER) cc_final: 0.7191 (ttm110) REVERT: B 130 GLU cc_start: 0.8350 (pm20) cc_final: 0.8049 (pm20) REVERT: B 210 TYR cc_start: 0.9186 (m-10) cc_final: 0.8824 (m-80) REVERT: B 254 GLU cc_start: 0.8069 (pt0) cc_final: 0.7510 (pt0) REVERT: B 259 TYR cc_start: 0.8016 (m-10) cc_final: 0.7761 (m-10) REVERT: B 285 ASP cc_start: 0.7432 (t0) cc_final: 0.6821 (t0) REVERT: B 286 GLU cc_start: 0.8216 (mp0) cc_final: 0.7779 (mp0) REVERT: B 412 MET cc_start: 0.8492 (tpp) cc_final: 0.7996 (tpp) REVERT: B 425 ASN cc_start: 0.8707 (t0) cc_final: 0.8135 (m110) REVERT: C 61 GLU cc_start: 0.8957 (tp30) cc_final: 0.8594 (tp30) REVERT: C 92 GLU cc_start: 0.8578 (mp0) cc_final: 0.8353 (mp0) REVERT: C 139 MET cc_start: 0.8715 (mmp) cc_final: 0.8501 (mmp) REVERT: C 160 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8580 (tp30) REVERT: C 335 LYS cc_start: 0.8151 (pmtt) cc_final: 0.7407 (ptmm) REVERT: D 64 GLU cc_start: 0.8506 (mm-30) cc_final: 0.8299 (mm-30) REVERT: D 152 MET cc_start: 0.7758 (mtm) cc_final: 0.7359 (tmm) REVERT: D 309 MET cc_start: 0.8526 (mtm) cc_final: 0.8313 (mtm) REVERT: D 318 ASP cc_start: 0.8202 (t0) cc_final: 0.7724 (t0) REVERT: D 339 ARG cc_start: 0.8519 (tpt90) cc_final: 0.7671 (tpm170) REVERT: D 352 MET cc_start: 0.8130 (mmm) cc_final: 0.7795 (mmp) REVERT: E 102 MET cc_start: 0.7878 (mtm) cc_final: 0.7555 (mtp) REVERT: E 108 MET cc_start: 0.9031 (mmt) cc_final: 0.8575 (mmm) REVERT: E 122 MET cc_start: 0.8953 (mtp) cc_final: 0.8654 (mtm) REVERT: E 233 ASP cc_start: 0.8920 (t0) cc_final: 0.8486 (p0) REVERT: E 314 LYS cc_start: 0.9387 (mttt) cc_final: 0.9176 (mptp) REVERT: E 387 LYS cc_start: 0.9148 (mmmt) cc_final: 0.8899 (mmmt) REVERT: F 175 MET cc_start: 0.8646 (mtt) cc_final: 0.8397 (mtt) REVERT: F 212 PHE cc_start: 0.8980 (m-80) cc_final: 0.8471 (m-80) REVERT: F 217 ILE cc_start: 0.7647 (OUTLIER) cc_final: 0.7354 (tp) REVERT: F 218 GLN cc_start: 0.8503 (mt0) cc_final: 0.7970 (mp10) REVERT: F 397 LYS cc_start: 0.9348 (tmtp) cc_final: 0.9122 (ttpt) REVERT: G 58 ASP cc_start: 0.8395 (m-30) cc_final: 0.8093 (t0) REVERT: G 155 ASP cc_start: 0.8928 (t0) cc_final: 0.8492 (t0) REVERT: H 12 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8550 (t) REVERT: H 150 ASP cc_start: 0.9087 (t0) cc_final: 0.8843 (t0) REVERT: H 209 GLU cc_start: 0.7140 (tt0) cc_final: 0.6577 (tt0) REVERT: I 41 ASP cc_start: 0.8267 (p0) cc_final: 0.7785 (p0) REVERT: I 63 GLU cc_start: 0.8810 (tp30) cc_final: 0.8303 (tp30) REVERT: I 151 ASP cc_start: 0.8461 (t0) cc_final: 0.8258 (t0) REVERT: I 178 ASP cc_start: 0.8475 (t0) cc_final: 0.7816 (m-30) REVERT: J 70 CYS cc_start: 0.8146 (m) cc_final: 0.7752 (m) REVERT: J 147 THR cc_start: 0.9034 (m) cc_final: 0.8787 (p) REVERT: J 215 GLN cc_start: 0.8757 (mm110) cc_final: 0.8197 (pt0) REVERT: K 12 VAL cc_start: 0.8097 (m) cc_final: 0.7532 (t) REVERT: K 14 THR cc_start: 0.7899 (m) cc_final: 0.6893 (p) REVERT: K 21 LEU cc_start: 0.6203 (OUTLIER) cc_final: 0.5972 (mp) REVERT: K 32 LYS cc_start: 0.8815 (mmmm) cc_final: 0.8579 (mtmt) REVERT: K 156 MET cc_start: 0.7902 (ppp) cc_final: 0.7590 (ppp) REVERT: K 228 MET cc_start: 0.8957 (ttm) cc_final: 0.8692 (ttt) REVERT: L 24 TYR cc_start: 0.8869 (m-10) cc_final: 0.8492 (m-80) REVERT: L 103 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8378 (tm) REVERT: L 154 PHE cc_start: 0.8302 (m-10) cc_final: 0.7798 (m-10) REVERT: L 159 MET cc_start: 0.8683 (tpp) cc_final: 0.8450 (tpp) REVERT: L 197 GLU cc_start: 0.9143 (tp30) cc_final: 0.8523 (tp30) REVERT: L 227 ASP cc_start: 0.9216 (OUTLIER) cc_final: 0.8784 (p0) REVERT: M 184 MET cc_start: 0.8735 (mtt) cc_final: 0.8336 (mtt) REVERT: M 188 ASP cc_start: 0.8891 (m-30) cc_final: 0.8540 (t70) REVERT: N 39 ASP cc_start: 0.9125 (m-30) cc_final: 0.8263 (t0) REVERT: N 89 ARG cc_start: 0.8970 (OUTLIER) cc_final: 0.8721 (ttp80) REVERT: N 106 GLN cc_start: 0.9285 (tt0) cc_final: 0.8938 (tt0) REVERT: N 119 MET cc_start: 0.9083 (ptm) cc_final: 0.8771 (ptm) REVERT: N 120 MET cc_start: 0.8228 (ttp) cc_final: 0.7625 (ttp) REVERT: O 64 GLU cc_start: 0.8464 (tt0) cc_final: 0.8088 (tm-30) REVERT: O 82 MET cc_start: 0.8335 (mtp) cc_final: 0.8011 (mtp) REVERT: O 135 MET cc_start: 0.8825 (tpp) cc_final: 0.8130 (tpp) REVERT: O 186 LEU cc_start: 0.7292 (OUTLIER) cc_final: 0.7050 (pp) REVERT: P 14 MET cc_start: 0.7716 (ttm) cc_final: 0.7448 (ttp) REVERT: P 31 GLN cc_start: 0.8542 (mt0) cc_final: 0.8178 (mt0) REVERT: P 45 MET cc_start: 0.8357 (mmm) cc_final: 0.8114 (mmm) REVERT: P 106 GLU cc_start: 0.8530 (mt-10) cc_final: 0.7640 (mm-30) REVERT: P 134 ASP cc_start: 0.8788 (m-30) cc_final: 0.8122 (p0) REVERT: P 135 ASP cc_start: 0.7863 (p0) cc_final: 0.7547 (p0) REVERT: P 144 GLU cc_start: 0.7859 (mp0) cc_final: 0.7114 (mt-10) REVERT: P 191 GLU cc_start: 0.8054 (pt0) cc_final: 0.7207 (pm20) REVERT: Q 18 ASP cc_start: 0.8854 (p0) cc_final: 0.8498 (p0) REVERT: Q 30 ASP cc_start: 0.7902 (p0) cc_final: 0.7472 (t70) REVERT: Q 38 MET cc_start: 0.8869 (mtt) cc_final: 0.8270 (mmm) REVERT: Q 40 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8227 (pp20) REVERT: Q 165 GLU cc_start: 0.9014 (mm-30) cc_final: 0.8501 (mt-10) REVERT: Q 166 GLU cc_start: 0.9009 (tm-30) cc_final: 0.8709 (tm-30) REVERT: R 26 ILE cc_start: 0.8912 (mt) cc_final: 0.8627 (mt) REVERT: R 72 GLU cc_start: 0.8495 (pt0) cc_final: 0.8047 (pp20) REVERT: T 26 MET cc_start: 0.8320 (mtp) cc_final: 0.7701 (mtt) REVERT: T 38 ASN cc_start: 0.8697 (t0) cc_final: 0.8273 (p0) REVERT: T 43 MET cc_start: 0.8491 (ttp) cc_final: 0.8218 (tmm) REVERT: T 49 THR cc_start: 0.8741 (OUTLIER) cc_final: 0.8404 (m) REVERT: T 180 ASP cc_start: 0.7416 (t0) cc_final: 0.6908 (t0) REVERT: g 62 ASP cc_start: 0.8160 (t0) cc_final: 0.7745 (t0) REVERT: g 73 THR cc_start: 0.9335 (OUTLIER) cc_final: 0.8993 (p) REVERT: g 131 MET cc_start: 0.9105 (mtm) cc_final: 0.8210 (ptp) REVERT: g 179 LEU cc_start: 0.9349 (mt) cc_final: 0.9102 (mt) REVERT: h 21 GLN cc_start: 0.8136 (mm-40) cc_final: 0.7750 (mp10) REVERT: h 58 ASP cc_start: 0.8238 (t0) cc_final: 0.7595 (t0) REVERT: h 64 LYS cc_start: 0.8321 (mmtp) cc_final: 0.7902 (mmmm) REVERT: h 79 MET cc_start: 0.6360 (ptp) cc_final: 0.4997 (tpt) REVERT: h 86 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8504 (pp) REVERT: h 146 LEU cc_start: 0.9151 (tp) cc_final: 0.8708 (tt) REVERT: h 181 ASP cc_start: 0.9114 (m-30) cc_final: 0.8190 (p0) REVERT: h 186 ASP cc_start: 0.9015 (m-30) cc_final: 0.8775 (m-30) REVERT: i 6 ASP cc_start: 0.8688 (t0) cc_final: 0.8339 (t0) REVERT: i 25 MET cc_start: 0.9005 (mmt) cc_final: 0.8797 (mmt) REVERT: i 41 ASP cc_start: 0.8934 (p0) cc_final: 0.8469 (t0) REVERT: i 48 GLU cc_start: 0.8046 (tt0) cc_final: 0.7623 (tp30) REVERT: i 89 GLU cc_start: 0.9166 (tp30) cc_final: 0.8714 (tp30) REVERT: i 92 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8917 (pt) REVERT: i 93 ILE cc_start: 0.9101 (mt) cc_final: 0.8589 (mm) REVERT: i 108 GLU cc_start: 0.8482 (tt0) cc_final: 0.7735 (tp30) REVERT: j 21 TYR cc_start: 0.8274 (m-10) cc_final: 0.7368 (m-80) REVERT: j 28 LYS cc_start: 0.7695 (pptt) cc_final: 0.7097 (pptt) REVERT: j 146 GLN cc_start: 0.7358 (pp30) cc_final: 0.6802 (tm-30) REVERT: k 14 THR cc_start: 0.9254 (m) cc_final: 0.8847 (p) REVERT: k 20 ARG cc_start: 0.6185 (pmm-80) cc_final: 0.4471 (tpt170) REVERT: k 156 MET cc_start: 0.8688 (OUTLIER) cc_final: 0.8447 (ttt) REVERT: k 157 ASP cc_start: 0.7664 (t0) cc_final: 0.6952 (t70) REVERT: k 189 MET cc_start: 0.7655 (mmm) cc_final: 0.7404 (mmm) REVERT: k 217 LEU cc_start: 0.8842 (mp) cc_final: 0.8443 (tt) REVERT: k 228 MET cc_start: 0.8744 (ttt) cc_final: 0.8479 (tpp) REVERT: l 41 LYS cc_start: 0.9255 (mtmt) cc_final: 0.8791 (mtmt) REVERT: l 91 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8478 (mm-30) REVERT: l 103 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8758 (tm) REVERT: l 152 ASN cc_start: 0.8220 (t0) cc_final: 0.7642 (p0) REVERT: l 180 MET cc_start: 0.8686 (mmm) cc_final: 0.8171 (mmp) REVERT: m 67 PHE cc_start: 0.8403 (m-10) cc_final: 0.7804 (m-10) REVERT: m 150 MET cc_start: 0.8063 (tmm) cc_final: 0.7254 (tmm) REVERT: m 170 GLN cc_start: 0.8963 (mp10) cc_final: 0.8446 (mm110) REVERT: m 184 MET cc_start: 0.8400 (mtp) cc_final: 0.8199 (mtt) REVERT: m 186 CYS cc_start: 0.8834 (p) cc_final: 0.7951 (m) REVERT: m 212 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8120 (mt-10) REVERT: n 85 GLU cc_start: 0.8584 (tm-30) cc_final: 0.8284 (tm-30) REVERT: n 95 MET cc_start: 0.8287 (mmm) cc_final: 0.8019 (mmm) REVERT: n 98 ILE cc_start: 0.8846 (mm) cc_final: 0.8483 (mt) REVERT: n 144 ARG cc_start: 0.7855 (ttp80) cc_final: 0.7415 (ptm-80) REVERT: n 181 GLU cc_start: 0.9118 (tt0) cc_final: 0.8839 (tm-30) REVERT: n 185 GLU cc_start: 0.8540 (mt-10) cc_final: 0.7735 (tm-30) REVERT: o 22 GLU cc_start: 0.8250 (tp30) cc_final: 0.7677 (tm-30) REVERT: o 54 MET cc_start: 0.9054 (mmm) cc_final: 0.8449 (mmm) REVERT: o 86 MET cc_start: 0.8487 (tmm) cc_final: 0.8038 (tmm) REVERT: o 157 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8455 (tp30) REVERT: o 186 LEU cc_start: 0.5800 (OUTLIER) cc_final: 0.5557 (pp) REVERT: p 34 MET cc_start: 0.8596 (tmm) cc_final: 0.8058 (tmm) REVERT: p 81 GLN cc_start: 0.8484 (mp10) cc_final: 0.8279 (mp10) REVERT: p 88 MET cc_start: 0.9170 (ttp) cc_final: 0.8863 (ttp) REVERT: p 106 GLU cc_start: 0.8503 (mt-10) cc_final: 0.7997 (mp0) REVERT: q 38 MET cc_start: 0.8433 (mpp) cc_final: 0.7651 (mmm) REVERT: q 49 GLU cc_start: 0.7822 (mp0) cc_final: 0.7419 (mp0) REVERT: q 192 ASP cc_start: 0.8957 (m-30) cc_final: 0.8417 (t0) REVERT: r 67 GLU cc_start: 0.9108 (tt0) cc_final: 0.8780 (tm-30) REVERT: r 105 ASP cc_start: 0.8527 (t0) cc_final: 0.8226 (t0) REVERT: s 69 GLU cc_start: 0.8506 (mt-10) cc_final: 0.8212 (mt-10) REVERT: s 116 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9121 (mm-30) REVERT: s 144 MET cc_start: 0.9187 (mtm) cc_final: 0.8590 (mpp) REVERT: t 43 MET cc_start: 0.8654 (ttp) cc_final: 0.8255 (tmm) REVERT: t 96 MET cc_start: 0.8989 (tpp) cc_final: 0.8768 (mmt) REVERT: t 160 LEU cc_start: 0.8895 (mt) cc_final: 0.8499 (tp) REVERT: t 173 MET cc_start: 0.9091 (mmm) cc_final: 0.8817 (mmm) REVERT: t 180 ASP cc_start: 0.7662 (t0) cc_final: 0.7272 (t0) outliers start: 331 outliers final: 202 residues processed: 1408 average time/residue: 0.9045 time to fit residues: 2253.7899 Evaluate side-chains 1255 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1028 time to evaluate : 9.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 577 ILE Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 794 ASP Chi-restraints excluded: chain V residue 109 ASN Chi-restraints excluded: chain V residue 251 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 405 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 213 PHE Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 274 VAL Chi-restraints excluded: chain W residue 275 ILE Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 361 HIS Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 364 TRP Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 49 ASP Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 220 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain a residue 56 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 151 GLU Chi-restraints excluded: chain b residue 179 LEU Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain c residue 292 MET Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 622 SER Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 771 LEU Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 376 LEU Chi-restraints excluded: chain A residue 401 ARG Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 293 LYS Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 292 LEU Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 170 CYS Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 375 VAL Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 202 LEU Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 12 THR Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 197 LEU Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 111 ILE Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 19 ARG Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 154 CYS Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 91 ARG Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 189 HIS Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 92 LEU Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain j residue 70 CYS Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 25 GLU Chi-restraints excluded: chain k residue 47 CYS Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 87 ASN Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain q residue 143 LEU Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 50 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1183 optimal weight: 3.9990 chunk 900 optimal weight: 0.7980 chunk 621 optimal weight: 6.9990 chunk 132 optimal weight: 10.0000 chunk 571 optimal weight: 5.9990 chunk 804 optimal weight: 8.9990 chunk 1202 optimal weight: 2.9990 chunk 1273 optimal weight: 5.9990 chunk 628 optimal weight: 4.9990 chunk 1139 optimal weight: 9.9990 chunk 343 optimal weight: 8.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 258 GLN U 742 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 444 HIS X 182 ASN ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN Y 291 HIS ** Y 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 102 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 183 HIS ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 650 GLN ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 GLN D 301 GLN D 412 GLN E 225 HIS F 207 ASN ** H 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 GLN R 38 ASN S 160 ASN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 118 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6343 moved from start: 0.4149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 105500 Z= 0.275 Angle : 0.693 14.735 142729 Z= 0.354 Chirality : 0.045 0.256 16245 Planarity : 0.005 0.099 18459 Dihedral : 6.937 132.869 14759 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 14.91 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.18 % Favored : 91.74 % Rotamer: Outliers : 3.57 % Allowed : 13.74 % Favored : 82.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.07), residues: 13243 helix: -0.12 (0.07), residues: 5998 sheet: -0.83 (0.12), residues: 1888 loop : -2.45 (0.08), residues: 5357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP d 9 HIS 0.025 0.001 HIS V 110 PHE 0.022 0.002 PHE f 760 TYR 0.029 0.002 TYR D 60 ARG 0.010 0.001 ARG b 100 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1484 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 1091 time to evaluate : 9.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.6996 (pm20) cc_final: 0.6709 (pm20) REVERT: U 266 GLN cc_start: 0.9290 (tt0) cc_final: 0.8614 (mp10) REVERT: U 269 ARG cc_start: 0.8777 (ptt-90) cc_final: 0.7642 (tpm170) REVERT: U 532 MET cc_start: 0.8293 (mtt) cc_final: 0.7924 (mmp) REVERT: U 540 GLN cc_start: 0.6899 (OUTLIER) cc_final: 0.6572 (mm110) REVERT: U 583 MET cc_start: 0.8760 (mmp) cc_final: 0.8547 (mmm) REVERT: U 633 CYS cc_start: 0.8876 (m) cc_final: 0.8577 (t) REVERT: U 754 HIS cc_start: 0.8707 (t70) cc_final: 0.8209 (t-170) REVERT: U 775 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9024 (tm) REVERT: U 783 TYR cc_start: 0.7287 (m-80) cc_final: 0.6783 (m-80) REVERT: V 170 LEU cc_start: 0.5070 (OUTLIER) cc_final: 0.4847 (tt) REVERT: V 295 ILE cc_start: 0.9327 (mm) cc_final: 0.9024 (mm) REVERT: V 333 ILE cc_start: 0.7740 (OUTLIER) cc_final: 0.6681 (pp) REVERT: V 451 ILE cc_start: 0.8522 (mp) cc_final: 0.8261 (mt) REVERT: V 492 LYS cc_start: 0.9040 (mmmt) cc_final: 0.8760 (mmtt) REVERT: W 88 MET cc_start: 0.6302 (OUTLIER) cc_final: 0.4789 (tpt) REVERT: W 89 LEU cc_start: 0.6043 (OUTLIER) cc_final: 0.5213 (tp) REVERT: W 361 HIS cc_start: 0.7815 (OUTLIER) cc_final: 0.7210 (t-90) REVERT: W 436 MET cc_start: 0.8677 (mtm) cc_final: 0.8469 (tpt) REVERT: X 156 GLU cc_start: 0.7398 (mm-30) cc_final: 0.7112 (mt-10) REVERT: X 214 SER cc_start: 0.7781 (m) cc_final: 0.7026 (p) REVERT: X 239 TYR cc_start: 0.4237 (m-10) cc_final: 0.3725 (m-10) REVERT: X 313 LEU cc_start: 0.7016 (OUTLIER) cc_final: 0.6709 (mm) REVERT: X 344 ARG cc_start: 0.6890 (OUTLIER) cc_final: 0.6629 (ppt170) REVERT: Y 48 ASN cc_start: 0.4430 (OUTLIER) cc_final: 0.4105 (t0) REVERT: Y 54 TYR cc_start: 0.8102 (m-80) cc_final: 0.7724 (m-10) REVERT: Y 188 CYS cc_start: 0.9124 (m) cc_final: 0.7987 (t) REVERT: Y 196 GLN cc_start: 0.9268 (mm110) cc_final: 0.8667 (tp40) REVERT: Y 200 LEU cc_start: 0.8545 (mm) cc_final: 0.7884 (mm) REVERT: Y 222 TYR cc_start: 0.8837 (m-10) cc_final: 0.8151 (m-80) REVERT: Y 249 VAL cc_start: 0.8235 (OUTLIER) cc_final: 0.8007 (p) REVERT: Y 273 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.8278 (pm20) REVERT: Z 16 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8970 (tt) REVERT: Z 24 ASN cc_start: 0.9223 (t0) cc_final: 0.9016 (m-40) REVERT: Z 43 TRP cc_start: 0.6252 (p90) cc_final: 0.5789 (p90) REVERT: Z 63 LYS cc_start: 0.8424 (mttm) cc_final: 0.7911 (ptpt) REVERT: Z 69 PHE cc_start: 0.7108 (t80) cc_final: 0.6526 (t80) REVERT: Z 131 LEU cc_start: 0.7936 (tp) cc_final: 0.7658 (tp) REVERT: Z 191 ILE cc_start: 0.9071 (pt) cc_final: 0.8868 (mt) REVERT: Z 204 LYS cc_start: 0.8400 (mptt) cc_final: 0.7829 (mttp) REVERT: Z 207 ASP cc_start: 0.8486 (t70) cc_final: 0.8161 (t0) REVERT: Z 231 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.7915 (mt0) REVERT: a 56 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7791 (tp) REVERT: a 109 GLU cc_start: 0.8253 (mm-30) cc_final: 0.7770 (mm-30) REVERT: a 238 TYR cc_start: 0.9123 (m-80) cc_final: 0.8696 (m-80) REVERT: b 1 MET cc_start: 0.2780 (OUTLIER) cc_final: 0.0469 (tpt) REVERT: b 99 HIS cc_start: 0.6174 (m90) cc_final: 0.5536 (m90) REVERT: c 57 MET cc_start: 0.7142 (mtp) cc_final: 0.6803 (mtp) REVERT: c 62 VAL cc_start: 0.5457 (OUTLIER) cc_final: 0.4155 (m) REVERT: c 75 MET cc_start: 0.8635 (ttt) cc_final: 0.7744 (tmm) REVERT: c 133 PHE cc_start: 0.8575 (t80) cc_final: 0.8348 (t80) REVERT: c 183 HIS cc_start: 0.7384 (t70) cc_final: 0.6961 (t70) REVERT: c 292 MET cc_start: 0.9104 (OUTLIER) cc_final: 0.8550 (mmt) REVERT: c 303 MET cc_start: 0.8750 (OUTLIER) cc_final: 0.8473 (mtp) REVERT: d 111 ARG cc_start: 0.8358 (ttm-80) cc_final: 0.7816 (ttm-80) REVERT: d 125 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8394 (tmtt) REVERT: d 201 ASN cc_start: 0.3655 (OUTLIER) cc_final: 0.3399 (p0) REVERT: f 58 MET cc_start: 0.3054 (mmm) cc_final: 0.0428 (ttt) REVERT: f 294 MET cc_start: 0.1163 (ppp) cc_final: 0.0584 (ppp) REVERT: f 372 LEU cc_start: 0.4959 (tp) cc_final: 0.4611 (mp) REVERT: f 400 TYR cc_start: 0.1968 (m-10) cc_final: 0.1631 (m-10) REVERT: f 543 MET cc_start: 0.1266 (ptp) cc_final: 0.0551 (ptm) REVERT: f 787 LEU cc_start: 0.1556 (OUTLIER) cc_final: 0.0737 (pt) REVERT: f 788 MET cc_start: 0.2589 (ppp) cc_final: 0.2197 (ppp) REVERT: A 176 ASP cc_start: 0.8931 (m-30) cc_final: 0.8516 (t0) REVERT: A 259 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8301 (tp30) REVERT: A 310 ASP cc_start: 0.8445 (m-30) cc_final: 0.7950 (t0) REVERT: A 319 MET cc_start: 0.8555 (mtm) cc_final: 0.8143 (mtm) REVERT: A 401 ARG cc_start: 0.7243 (OUTLIER) cc_final: 0.6865 (ttm110) REVERT: B 130 GLU cc_start: 0.8294 (pm20) cc_final: 0.7921 (pm20) REVERT: B 210 TYR cc_start: 0.9226 (m-10) cc_final: 0.8880 (m-80) REVERT: B 254 GLU cc_start: 0.7627 (pt0) cc_final: 0.7343 (pt0) REVERT: B 259 TYR cc_start: 0.7984 (m-10) cc_final: 0.7764 (m-10) REVERT: B 412 MET cc_start: 0.8581 (tpp) cc_final: 0.8160 (tpp) REVERT: B 425 ASN cc_start: 0.8879 (t0) cc_final: 0.8251 (m110) REVERT: C 61 GLU cc_start: 0.8951 (tp30) cc_final: 0.8699 (tp30) REVERT: C 80 MET cc_start: 0.6560 (pmm) cc_final: 0.6270 (pmm) REVERT: C 130 LYS cc_start: 0.8191 (tptt) cc_final: 0.7575 (ttpt) REVERT: C 139 MET cc_start: 0.8764 (mmp) cc_final: 0.8539 (mmp) REVERT: C 160 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8744 (tp30) REVERT: C 335 LYS cc_start: 0.8185 (pmtt) cc_final: 0.7698 (ptmm) REVERT: C 351 MET cc_start: 0.8261 (tpp) cc_final: 0.8012 (tpt) REVERT: D 123 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.8996 (tt) REVERT: D 152 MET cc_start: 0.7801 (mtm) cc_final: 0.7467 (mmm) REVERT: D 154 LEU cc_start: 0.8301 (pp) cc_final: 0.7910 (tp) REVERT: D 284 GLU cc_start: 0.9143 (tp30) cc_final: 0.8771 (tp30) REVERT: D 318 ASP cc_start: 0.8245 (t0) cc_final: 0.7705 (t0) REVERT: D 339 ARG cc_start: 0.8505 (tpt90) cc_final: 0.8278 (tpt90) REVERT: E 59 GLU cc_start: 0.7770 (tm-30) cc_final: 0.7562 (tm-30) REVERT: E 108 MET cc_start: 0.9061 (mmt) cc_final: 0.8579 (mmm) REVERT: E 233 ASP cc_start: 0.9088 (t0) cc_final: 0.8126 (p0) REVERT: E 257 LEU cc_start: 0.7985 (OUTLIER) cc_final: 0.7777 (tm) REVERT: E 314 LYS cc_start: 0.9361 (mttt) cc_final: 0.9160 (mptp) REVERT: E 387 LYS cc_start: 0.9160 (mmmt) cc_final: 0.8919 (mmmt) REVERT: F 175 MET cc_start: 0.8625 (mtt) cc_final: 0.8397 (mtt) REVERT: F 212 PHE cc_start: 0.8982 (m-80) cc_final: 0.8515 (m-80) REVERT: F 217 ILE cc_start: 0.7872 (OUTLIER) cc_final: 0.7626 (tp) REVERT: F 218 GLN cc_start: 0.8584 (mt0) cc_final: 0.8029 (mp10) REVERT: G 58 ASP cc_start: 0.8312 (m-30) cc_final: 0.7348 (p0) REVERT: G 138 MET cc_start: 0.8280 (tpt) cc_final: 0.7949 (tpt) REVERT: G 155 ASP cc_start: 0.9142 (t0) cc_final: 0.8916 (t0) REVERT: H 12 THR cc_start: 0.9039 (OUTLIER) cc_final: 0.8796 (t) REVERT: H 44 VAL cc_start: 0.8602 (OUTLIER) cc_final: 0.8304 (t) REVERT: H 150 ASP cc_start: 0.9034 (t0) cc_final: 0.8802 (t0) REVERT: I 41 ASP cc_start: 0.8339 (p0) cc_final: 0.7772 (p0) REVERT: I 63 GLU cc_start: 0.8593 (tp30) cc_final: 0.8208 (tp30) REVERT: I 178 ASP cc_start: 0.8838 (t0) cc_final: 0.8240 (m-30) REVERT: I 226 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.8013 (ptt90) REVERT: J 70 CYS cc_start: 0.8247 (m) cc_final: 0.7794 (m) REVERT: J 114 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8419 (tt) REVERT: J 147 THR cc_start: 0.9184 (m) cc_final: 0.8881 (p) REVERT: K 14 THR cc_start: 0.8335 (m) cc_final: 0.7427 (p) REVERT: K 20 ARG cc_start: 0.7965 (pmm-80) cc_final: 0.7417 (ptm160) REVERT: K 21 LEU cc_start: 0.6434 (OUTLIER) cc_final: 0.6155 (mp) REVERT: K 32 LYS cc_start: 0.8815 (mmmm) cc_final: 0.8546 (mtmt) REVERT: K 156 MET cc_start: 0.8045 (ppp) cc_final: 0.7614 (ppp) REVERT: L 24 TYR cc_start: 0.8940 (m-10) cc_final: 0.8595 (m-80) REVERT: L 94 ASP cc_start: 0.8158 (p0) cc_final: 0.7856 (p0) REVERT: L 103 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8372 (tm) REVERT: L 154 PHE cc_start: 0.8151 (m-10) cc_final: 0.7928 (m-10) REVERT: L 159 MET cc_start: 0.8707 (tpp) cc_final: 0.8340 (tpp) REVERT: L 197 GLU cc_start: 0.9144 (tp30) cc_final: 0.8550 (tp30) REVERT: L 227 ASP cc_start: 0.9197 (OUTLIER) cc_final: 0.8799 (p0) REVERT: M 184 MET cc_start: 0.8844 (mtt) cc_final: 0.8375 (mtt) REVERT: M 188 ASP cc_start: 0.8900 (m-30) cc_final: 0.8495 (t70) REVERT: N 39 ASP cc_start: 0.9160 (m-30) cc_final: 0.8365 (t0) REVERT: N 89 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.8669 (ttp80) REVERT: N 106 GLN cc_start: 0.9309 (tt0) cc_final: 0.8823 (tt0) REVERT: N 119 MET cc_start: 0.9001 (ptm) cc_final: 0.8672 (ptm) REVERT: N 120 MET cc_start: 0.8329 (ttp) cc_final: 0.7606 (ttp) REVERT: O 64 GLU cc_start: 0.8503 (tt0) cc_final: 0.8166 (tm-30) REVERT: O 82 MET cc_start: 0.8268 (mtp) cc_final: 0.7941 (mtp) REVERT: O 135 MET cc_start: 0.8745 (tpp) cc_final: 0.8037 (tpp) REVERT: O 186 LEU cc_start: 0.7114 (OUTLIER) cc_final: 0.6887 (pp) REVERT: P 14 MET cc_start: 0.7753 (ttm) cc_final: 0.7481 (ttp) REVERT: P 31 GLN cc_start: 0.8550 (mt0) cc_final: 0.8269 (mt0) REVERT: P 121 ILE cc_start: 0.8084 (OUTLIER) cc_final: 0.7826 (mm) REVERT: P 134 ASP cc_start: 0.8816 (m-30) cc_final: 0.8250 (p0) REVERT: P 135 ASP cc_start: 0.8043 (p0) cc_final: 0.7822 (p0) REVERT: P 144 GLU cc_start: 0.7811 (mp0) cc_final: 0.7257 (mt-10) REVERT: P 191 GLU cc_start: 0.8101 (pt0) cc_final: 0.7095 (pm20) REVERT: P 195 ILE cc_start: 0.7806 (tt) cc_final: 0.7418 (mp) REVERT: P 204 MET cc_start: 0.7875 (tpt) cc_final: 0.7466 (tpt) REVERT: Q 18 ASP cc_start: 0.8911 (p0) cc_final: 0.8658 (p0) REVERT: Q 38 MET cc_start: 0.9007 (mtt) cc_final: 0.8349 (mmm) REVERT: Q 40 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8265 (pp20) REVERT: Q 158 GLU cc_start: 0.9167 (pt0) cc_final: 0.8747 (pp20) REVERT: Q 165 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8504 (mt-10) REVERT: Q 166 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8767 (tm-30) REVERT: R 26 ILE cc_start: 0.8967 (mt) cc_final: 0.8704 (mt) REVERT: R 72 GLU cc_start: 0.8572 (pt0) cc_final: 0.8211 (pp20) REVERT: T 26 MET cc_start: 0.8522 (mtp) cc_final: 0.8083 (mtt) REVERT: T 38 ASN cc_start: 0.8777 (t0) cc_final: 0.8266 (p0) REVERT: T 43 MET cc_start: 0.8650 (ttp) cc_final: 0.8049 (tmm) REVERT: T 180 ASP cc_start: 0.7664 (t0) cc_final: 0.6969 (t0) REVERT: g 62 ASP cc_start: 0.8455 (t0) cc_final: 0.8093 (t0) REVERT: g 73 THR cc_start: 0.9297 (OUTLIER) cc_final: 0.8947 (p) REVERT: g 131 MET cc_start: 0.9231 (mtm) cc_final: 0.8728 (ptp) REVERT: g 179 LEU cc_start: 0.9297 (mt) cc_final: 0.9013 (mt) REVERT: h 21 GLN cc_start: 0.8268 (mm-40) cc_final: 0.7764 (mp10) REVERT: h 58 ASP cc_start: 0.8221 (t0) cc_final: 0.7636 (t0) REVERT: h 64 LYS cc_start: 0.8364 (mmtp) cc_final: 0.7926 (mmmm) REVERT: h 79 MET cc_start: 0.6548 (ptp) cc_final: 0.5253 (tpt) REVERT: h 86 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8491 (pp) REVERT: h 121 TYR cc_start: 0.6467 (t80) cc_final: 0.6077 (t80) REVERT: h 146 LEU cc_start: 0.9191 (tp) cc_final: 0.8681 (tt) REVERT: h 181 ASP cc_start: 0.9084 (m-30) cc_final: 0.8190 (p0) REVERT: h 186 ASP cc_start: 0.8997 (m-30) cc_final: 0.8759 (m-30) REVERT: h 219 ARG cc_start: 0.8367 (ptm-80) cc_final: 0.7884 (ptm-80) REVERT: i 6 ASP cc_start: 0.8902 (t0) cc_final: 0.8678 (t0) REVERT: i 41 ASP cc_start: 0.8903 (p0) cc_final: 0.8439 (t0) REVERT: i 48 GLU cc_start: 0.8143 (tt0) cc_final: 0.7668 (tp30) REVERT: i 82 ASP cc_start: 0.8970 (m-30) cc_final: 0.8711 (t0) REVERT: i 89 GLU cc_start: 0.9199 (tp30) cc_final: 0.8684 (tp30) REVERT: i 92 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8888 (pt) REVERT: i 93 ILE cc_start: 0.9135 (mt) cc_final: 0.8596 (mm) REVERT: i 103 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8579 (mt-10) REVERT: i 108 GLU cc_start: 0.8543 (tt0) cc_final: 0.7815 (tp30) REVERT: j 28 LYS cc_start: 0.7774 (pptt) cc_final: 0.7213 (pptt) REVERT: k 14 THR cc_start: 0.9353 (m) cc_final: 0.8943 (p) REVERT: k 95 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7528 (tm-30) REVERT: k 107 MET cc_start: 0.6964 (ttm) cc_final: 0.6654 (ttm) REVERT: k 157 ASP cc_start: 0.7888 (t0) cc_final: 0.7290 (t0) REVERT: k 189 MET cc_start: 0.7617 (mmm) cc_final: 0.7330 (mmm) REVERT: k 228 MET cc_start: 0.8704 (ttt) cc_final: 0.8502 (tpp) REVERT: l 24 TYR cc_start: 0.8677 (m-10) cc_final: 0.8471 (m-80) REVERT: l 41 LYS cc_start: 0.9254 (mtmt) cc_final: 0.8794 (mtmm) REVERT: l 46 LEU cc_start: 0.8606 (OUTLIER) cc_final: 0.8381 (pp) REVERT: l 91 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8495 (mm-30) REVERT: l 103 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8908 (tm) REVERT: l 152 ASN cc_start: 0.8379 (t0) cc_final: 0.7601 (p0) REVERT: l 180 MET cc_start: 0.8887 (mmm) cc_final: 0.8377 (mmp) REVERT: m 67 PHE cc_start: 0.8388 (m-10) cc_final: 0.7732 (m-10) REVERT: m 150 MET cc_start: 0.8093 (tmm) cc_final: 0.7187 (tmm) REVERT: m 184 MET cc_start: 0.8643 (mtp) cc_final: 0.8392 (mtt) REVERT: m 186 CYS cc_start: 0.8832 (p) cc_final: 0.8127 (m) REVERT: m 212 GLU cc_start: 0.8340 (mt-10) cc_final: 0.8116 (mt-10) REVERT: n 85 GLU cc_start: 0.8723 (tm-30) cc_final: 0.8407 (tm-30) REVERT: n 95 MET cc_start: 0.8286 (mmm) cc_final: 0.8022 (mmm) REVERT: n 98 ILE cc_start: 0.8992 (mm) cc_final: 0.8674 (mt) REVERT: n 144 ARG cc_start: 0.8148 (ttp80) cc_final: 0.7842 (mtm110) REVERT: o 22 GLU cc_start: 0.8274 (tp30) cc_final: 0.7698 (tm-30) REVERT: o 54 MET cc_start: 0.9038 (mmm) cc_final: 0.8388 (mmm) REVERT: o 86 MET cc_start: 0.8659 (tmm) cc_final: 0.8369 (tmm) REVERT: o 157 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8285 (tp30) REVERT: o 186 LEU cc_start: 0.5910 (OUTLIER) cc_final: 0.5698 (pp) REVERT: p 34 MET cc_start: 0.8480 (tmm) cc_final: 0.7719 (tmm) REVERT: p 106 GLU cc_start: 0.8500 (mt-10) cc_final: 0.7907 (mp0) REVERT: q 38 MET cc_start: 0.8526 (mpp) cc_final: 0.7685 (mmm) REVERT: q 49 GLU cc_start: 0.7709 (mp0) cc_final: 0.7316 (mp0) REVERT: q 192 ASP cc_start: 0.9067 (m-30) cc_final: 0.8522 (t0) REVERT: r 67 GLU cc_start: 0.9019 (tt0) cc_final: 0.8623 (tm-30) REVERT: r 105 ASP cc_start: 0.8372 (t0) cc_final: 0.8157 (t0) REVERT: s 69 GLU cc_start: 0.8555 (mt-10) cc_final: 0.8243 (mt-10) REVERT: s 74 MET cc_start: 0.9326 (mmm) cc_final: 0.9069 (mtm) REVERT: s 144 MET cc_start: 0.9203 (mtm) cc_final: 0.8618 (mpp) REVERT: s 184 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8339 (mm-30) REVERT: t 43 MET cc_start: 0.8750 (ttp) cc_final: 0.8239 (tmm) REVERT: t 96 MET cc_start: 0.8855 (tpp) cc_final: 0.8397 (tpp) REVERT: t 103 MET cc_start: 0.9026 (tpp) cc_final: 0.8627 (mmm) REVERT: t 160 LEU cc_start: 0.8907 (mt) cc_final: 0.8467 (tp) REVERT: t 173 MET cc_start: 0.9102 (mmm) cc_final: 0.8819 (mmm) REVERT: t 180 ASP cc_start: 0.7724 (t0) cc_final: 0.7284 (t0) outliers start: 393 outliers final: 230 residues processed: 1421 average time/residue: 0.8794 time to fit residues: 2227.2186 Evaluate side-chains 1232 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 961 time to evaluate : 9.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 219 CYS Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 540 GLN Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 794 ASP Chi-restraints excluded: chain V residue 100 MET Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain V residue 251 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 329 HIS Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 405 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 196 VAL Chi-restraints excluded: chain W residue 213 PHE Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 267 LEU Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 361 HIS Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 344 ARG Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 173 ASP Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 364 TRP Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 49 ASP Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 106 ILE Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain a residue 56 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 375 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 151 GLU Chi-restraints excluded: chain b residue 179 LEU Chi-restraints excluded: chain c residue 62 VAL Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 292 MET Chi-restraints excluded: chain c residue 303 MET Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain d residue 141 GLN Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 622 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 771 LEU Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 376 LEU Chi-restraints excluded: chain A residue 401 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 390 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 292 LEU Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 387 VAL Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 202 LEU Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 12 THR Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 109 ARG Chi-restraints excluded: chain J residue 114 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 172 LEU Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 156 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 63 LEU Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 99 ILE Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 21 THR Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 119 THR Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 121 ILE Chi-restraints excluded: chain P residue 200 LEU Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 88 ILE Chi-restraints excluded: chain g residue 10 ASP Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 189 HIS Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 92 LEU Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 197 LEU Chi-restraints excluded: chain j residue 20 GLU Chi-restraints excluded: chain j residue 70 CYS Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain q residue 143 LEU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1060 optimal weight: 2.9990 chunk 722 optimal weight: 5.9990 chunk 18 optimal weight: 20.0000 chunk 947 optimal weight: 5.9990 chunk 525 optimal weight: 0.7980 chunk 1086 optimal weight: 20.0000 chunk 879 optimal weight: 8.9990 chunk 1 optimal weight: 6.9990 chunk 650 optimal weight: 2.9990 chunk 1142 optimal weight: 0.1980 chunk 321 optimal weight: 10.0000 overall best weight: 2.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 ASN ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN Y 184 GLN Y 306 GLN Y 351 ASN ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 72 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 249 GLN ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 370 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 327 ASN ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 815 HIS ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 109 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 215 GLN K 214 ASN ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 GLN Q 82 ASN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 18 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6340 moved from start: 0.4467 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 105500 Z= 0.214 Angle : 0.659 14.996 142729 Z= 0.333 Chirality : 0.044 0.235 16245 Planarity : 0.004 0.098 18459 Dihedral : 6.697 128.557 14754 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.08 % Allowed : 7.70 % Favored : 92.22 % Rotamer: Outliers : 3.21 % Allowed : 14.95 % Favored : 81.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.07), residues: 13243 helix: 0.16 (0.07), residues: 6038 sheet: -0.74 (0.12), residues: 1869 loop : -2.34 (0.08), residues: 5336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP d 9 HIS 0.027 0.001 HIS V 329 PHE 0.022 0.001 PHE U 766 TYR 0.023 0.001 TYR D 60 ARG 0.010 0.000 ARG V 349 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1399 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1046 time to evaluate : 9.794 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.6966 (pm20) cc_final: 0.6659 (pm20) REVERT: U 266 GLN cc_start: 0.9236 (tt0) cc_final: 0.8530 (mp10) REVERT: U 269 ARG cc_start: 0.8766 (ptt-90) cc_final: 0.7596 (tpm170) REVERT: U 532 MET cc_start: 0.8458 (mtt) cc_final: 0.8051 (mmp) REVERT: U 633 CYS cc_start: 0.8872 (m) cc_final: 0.8626 (t) REVERT: U 654 MET cc_start: 0.8973 (tpt) cc_final: 0.8497 (tpp) REVERT: U 754 HIS cc_start: 0.8675 (t70) cc_final: 0.8116 (t-170) REVERT: U 757 MET cc_start: 0.7683 (OUTLIER) cc_final: 0.7321 (mpp) REVERT: U 783 TYR cc_start: 0.7269 (m-80) cc_final: 0.6762 (m-80) REVERT: V 334 VAL cc_start: 0.8556 (OUTLIER) cc_final: 0.8236 (p) REVERT: V 451 ILE cc_start: 0.8520 (mp) cc_final: 0.8235 (mt) REVERT: V 492 LYS cc_start: 0.9055 (mmmt) cc_final: 0.8784 (mmtt) REVERT: W 88 MET cc_start: 0.6357 (OUTLIER) cc_final: 0.4785 (tpt) REVERT: W 89 LEU cc_start: 0.6183 (OUTLIER) cc_final: 0.5382 (tp) REVERT: W 231 ILE cc_start: 0.9375 (OUTLIER) cc_final: 0.9162 (mm) REVERT: W 436 MET cc_start: 0.8636 (mtm) cc_final: 0.8369 (tpt) REVERT: X 99 MET cc_start: 0.7617 (OUTLIER) cc_final: 0.7134 (tmm) REVERT: X 156 GLU cc_start: 0.7279 (mm-30) cc_final: 0.7037 (mt-10) REVERT: X 214 SER cc_start: 0.7756 (m) cc_final: 0.7012 (p) REVERT: X 313 LEU cc_start: 0.7028 (OUTLIER) cc_final: 0.6690 (mm) REVERT: Y 54 TYR cc_start: 0.8268 (m-80) cc_final: 0.7878 (m-10) REVERT: Y 104 MET cc_start: 0.5535 (tpp) cc_final: 0.5316 (tpp) REVERT: Y 126 LYS cc_start: 0.9366 (mmmt) cc_final: 0.9095 (pptt) REVERT: Y 134 LEU cc_start: 0.7686 (pt) cc_final: 0.7394 (mp) REVERT: Y 188 CYS cc_start: 0.9087 (m) cc_final: 0.8042 (t) REVERT: Y 196 GLN cc_start: 0.9254 (mm110) cc_final: 0.8713 (tp-100) REVERT: Y 222 TYR cc_start: 0.8837 (m-10) cc_final: 0.8105 (m-80) REVERT: Y 273 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.8128 (pm20) REVERT: Z 39 LEU cc_start: 0.8351 (tp) cc_final: 0.8103 (mt) REVERT: Z 43 TRP cc_start: 0.6181 (p90) cc_final: 0.5751 (p90) REVERT: Z 63 LYS cc_start: 0.8640 (mttm) cc_final: 0.8158 (ptpt) REVERT: Z 69 PHE cc_start: 0.7127 (t80) cc_final: 0.6559 (t80) REVERT: Z 78 MET cc_start: 0.9248 (mmm) cc_final: 0.8896 (tpt) REVERT: Z 131 LEU cc_start: 0.7940 (tp) cc_final: 0.7653 (tp) REVERT: Z 204 LYS cc_start: 0.8414 (mptt) cc_final: 0.7881 (mtmt) REVERT: Z 207 ASP cc_start: 0.8571 (t70) cc_final: 0.8263 (t0) REVERT: Z 231 GLN cc_start: 0.8102 (OUTLIER) cc_final: 0.7708 (mt0) REVERT: a 29 TYR cc_start: 0.5272 (p90) cc_final: 0.5049 (p90) REVERT: a 56 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7833 (tp) REVERT: a 60 TYR cc_start: 0.7009 (t80) cc_final: 0.6750 (t80) REVERT: a 109 GLU cc_start: 0.8388 (mm-30) cc_final: 0.7932 (mm-30) REVERT: a 261 LEU cc_start: 0.7005 (OUTLIER) cc_final: 0.6402 (mt) REVERT: b 1 MET cc_start: 0.2801 (OUTLIER) cc_final: 0.0663 (tpt) REVERT: b 59 GLU cc_start: 0.6415 (OUTLIER) cc_final: 0.6141 (mp0) REVERT: b 99 HIS cc_start: 0.6482 (m90) cc_final: 0.5949 (m90) REVERT: b 107 MET cc_start: 0.6025 (mmt) cc_final: 0.5147 (mtp) REVERT: b 151 GLU cc_start: 0.6802 (OUTLIER) cc_final: 0.6570 (pp20) REVERT: b 156 PHE cc_start: 0.8312 (t80) cc_final: 0.8022 (t80) REVERT: c 75 MET cc_start: 0.8623 (ttt) cc_final: 0.7752 (tmm) REVERT: c 133 PHE cc_start: 0.8219 (t80) cc_final: 0.7902 (t80) REVERT: c 155 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8358 (m) REVERT: c 292 MET cc_start: 0.9034 (OUTLIER) cc_final: 0.8499 (mmt) REVERT: d 111 ARG cc_start: 0.8325 (ttm-80) cc_final: 0.7736 (ttm-80) REVERT: d 121 ARG cc_start: 0.7240 (OUTLIER) cc_final: 0.6997 (mmp80) REVERT: d 125 LYS cc_start: 0.9089 (mmtt) cc_final: 0.8443 (tmtt) REVERT: d 201 ASN cc_start: 0.3863 (OUTLIER) cc_final: 0.3632 (p0) REVERT: f 58 MET cc_start: 0.3551 (mmm) cc_final: 0.0666 (ttt) REVERT: f 298 LEU cc_start: 0.4064 (OUTLIER) cc_final: 0.3680 (pp) REVERT: f 400 TYR cc_start: 0.2183 (m-10) cc_final: 0.1873 (m-10) REVERT: f 744 MET cc_start: 0.3181 (mtp) cc_final: 0.2800 (mtp) REVERT: f 787 LEU cc_start: 0.1649 (OUTLIER) cc_final: 0.0436 (pt) REVERT: f 788 MET cc_start: 0.2447 (ppp) cc_final: 0.2029 (ppp) REVERT: A 176 ASP cc_start: 0.8909 (m-30) cc_final: 0.8519 (t0) REVERT: A 259 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8277 (tp30) REVERT: A 310 ASP cc_start: 0.8491 (m-30) cc_final: 0.8024 (t0) REVERT: A 312 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.6639 (pmt100) REVERT: A 319 MET cc_start: 0.8524 (mtm) cc_final: 0.8130 (mtm) REVERT: A 394 MET cc_start: 0.8814 (ttm) cc_final: 0.8578 (ttm) REVERT: A 401 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.6542 (ttp80) REVERT: B 210 TYR cc_start: 0.9224 (m-10) cc_final: 0.8861 (m-80) REVERT: B 334 ILE cc_start: 0.9355 (tp) cc_final: 0.9124 (tt) REVERT: B 412 MET cc_start: 0.8576 (tpp) cc_final: 0.8141 (tpp) REVERT: B 425 ASN cc_start: 0.8855 (t0) cc_final: 0.8278 (m110) REVERT: C 80 MET cc_start: 0.6646 (pmm) cc_final: 0.6404 (pmm) REVERT: C 130 LYS cc_start: 0.8312 (tptt) cc_final: 0.7679 (ptmt) REVERT: C 139 MET cc_start: 0.8761 (mmp) cc_final: 0.8542 (mmp) REVERT: C 335 LYS cc_start: 0.8222 (pmtt) cc_final: 0.7777 (ptmm) REVERT: D 123 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.8983 (tt) REVERT: D 152 MET cc_start: 0.7756 (mtm) cc_final: 0.7538 (mmm) REVERT: D 153 MET cc_start: 0.8619 (ttt) cc_final: 0.8239 (tpp) REVERT: D 246 MET cc_start: 0.8998 (mtp) cc_final: 0.8565 (mtt) REVERT: D 270 ILE cc_start: 0.8928 (mm) cc_final: 0.8633 (pt) REVERT: D 284 GLU cc_start: 0.9174 (tp30) cc_final: 0.8816 (tp30) REVERT: D 318 ASP cc_start: 0.8334 (t0) cc_final: 0.7837 (t0) REVERT: D 339 ARG cc_start: 0.8439 (tpt90) cc_final: 0.8199 (tpt90) REVERT: E 59 GLU cc_start: 0.7802 (tm-30) cc_final: 0.7569 (tm-30) REVERT: E 102 MET cc_start: 0.7821 (mtm) cc_final: 0.7541 (mtp) REVERT: E 108 MET cc_start: 0.9056 (mmt) cc_final: 0.8585 (mmm) REVERT: E 122 MET cc_start: 0.9228 (mtp) cc_final: 0.8933 (mtm) REVERT: E 233 ASP cc_start: 0.9084 (t0) cc_final: 0.8126 (p0) REVERT: F 175 MET cc_start: 0.8595 (mtt) cc_final: 0.8388 (mtt) REVERT: F 206 MET cc_start: 0.8214 (tmm) cc_final: 0.7718 (tmm) REVERT: F 212 PHE cc_start: 0.8959 (m-80) cc_final: 0.8462 (m-80) REVERT: F 217 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7700 (tp) REVERT: F 218 GLN cc_start: 0.8655 (mt0) cc_final: 0.8097 (mp10) REVERT: G 58 ASP cc_start: 0.8291 (m-30) cc_final: 0.7347 (p0) REVERT: G 138 MET cc_start: 0.8246 (tpt) cc_final: 0.7912 (tpt) REVERT: H 12 THR cc_start: 0.9042 (p) cc_final: 0.8803 (t) REVERT: H 44 VAL cc_start: 0.8584 (OUTLIER) cc_final: 0.8275 (t) REVERT: H 150 ASP cc_start: 0.9006 (t0) cc_final: 0.8776 (t0) REVERT: H 203 MET cc_start: 0.8346 (ttm) cc_final: 0.7353 (mmt) REVERT: I 41 ASP cc_start: 0.8205 (p0) cc_final: 0.7513 (p0) REVERT: I 63 GLU cc_start: 0.8520 (tp30) cc_final: 0.8152 (tp30) REVERT: I 116 ASP cc_start: 0.9156 (t0) cc_final: 0.8724 (m-30) REVERT: I 178 ASP cc_start: 0.8903 (t0) cc_final: 0.8509 (m-30) REVERT: I 180 LYS cc_start: 0.8462 (OUTLIER) cc_final: 0.8197 (mmtm) REVERT: J 70 CYS cc_start: 0.8137 (m) cc_final: 0.7636 (m) REVERT: J 114 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8369 (tt) REVERT: J 147 THR cc_start: 0.9150 (m) cc_final: 0.8833 (p) REVERT: K 20 ARG cc_start: 0.7964 (pmm-80) cc_final: 0.7441 (ptm160) REVERT: K 32 LYS cc_start: 0.8799 (mmmm) cc_final: 0.8543 (mtmt) REVERT: L 24 TYR cc_start: 0.8940 (m-10) cc_final: 0.8615 (m-80) REVERT: L 103 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8292 (tm) REVERT: L 154 PHE cc_start: 0.8147 (m-10) cc_final: 0.7936 (m-10) REVERT: L 159 MET cc_start: 0.8638 (tpp) cc_final: 0.8181 (tpp) REVERT: L 197 GLU cc_start: 0.9153 (tp30) cc_final: 0.8475 (tp30) REVERT: L 227 ASP cc_start: 0.9179 (OUTLIER) cc_final: 0.8807 (p0) REVERT: M 184 MET cc_start: 0.8843 (mtt) cc_final: 0.8503 (mtt) REVERT: M 188 ASP cc_start: 0.8927 (m-30) cc_final: 0.8504 (t70) REVERT: N 39 ASP cc_start: 0.9123 (m-30) cc_final: 0.8339 (t0) REVERT: N 89 ARG cc_start: 0.8898 (OUTLIER) cc_final: 0.8646 (ttp80) REVERT: N 106 GLN cc_start: 0.9315 (tt0) cc_final: 0.8818 (tt0) REVERT: N 119 MET cc_start: 0.9047 (ptm) cc_final: 0.8749 (ptt) REVERT: N 120 MET cc_start: 0.8328 (ttp) cc_final: 0.7567 (ttp) REVERT: N 142 THR cc_start: 0.8228 (OUTLIER) cc_final: 0.7938 (p) REVERT: N 164 MET cc_start: 0.8772 (mtp) cc_final: 0.8313 (mtp) REVERT: O 64 GLU cc_start: 0.8488 (tt0) cc_final: 0.8164 (tm-30) REVERT: O 82 MET cc_start: 0.8266 (mtp) cc_final: 0.7931 (mtp) REVERT: P 4 MET cc_start: 0.9052 (mmm) cc_final: 0.8349 (mmm) REVERT: P 14 MET cc_start: 0.7662 (ttm) cc_final: 0.7347 (ttp) REVERT: P 31 GLN cc_start: 0.8550 (mt0) cc_final: 0.8099 (mt0) REVERT: P 85 TYR cc_start: 0.8406 (OUTLIER) cc_final: 0.8047 (m-80) REVERT: P 106 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8026 (mp0) REVERT: P 134 ASP cc_start: 0.8813 (m-30) cc_final: 0.8272 (p0) REVERT: P 135 ASP cc_start: 0.7988 (p0) cc_final: 0.7732 (p0) REVERT: P 144 GLU cc_start: 0.7818 (mp0) cc_final: 0.7297 (mt-10) REVERT: P 191 GLU cc_start: 0.8227 (pt0) cc_final: 0.7325 (pm20) REVERT: P 204 MET cc_start: 0.7848 (tpt) cc_final: 0.7486 (tpt) REVERT: Q 18 ASP cc_start: 0.8895 (p0) cc_final: 0.8676 (p0) REVERT: Q 40 GLU cc_start: 0.8788 (mm-30) cc_final: 0.8313 (pp20) REVERT: Q 158 GLU cc_start: 0.9059 (pt0) cc_final: 0.8651 (pp20) REVERT: Q 165 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8501 (mt-10) REVERT: Q 166 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8897 (tm-30) REVERT: R 26 ILE cc_start: 0.9025 (mt) cc_final: 0.8760 (mt) REVERT: R 105 ASP cc_start: 0.8275 (OUTLIER) cc_final: 0.7938 (m-30) REVERT: S 83 MET cc_start: 0.8620 (mmm) cc_final: 0.8340 (mmt) REVERT: T 5 MET cc_start: 0.8797 (mmm) cc_final: 0.8563 (mmm) REVERT: T 26 MET cc_start: 0.8550 (mtp) cc_final: 0.7871 (mtt) REVERT: T 38 ASN cc_start: 0.8784 (t0) cc_final: 0.8094 (p0) REVERT: T 43 MET cc_start: 0.8619 (ttp) cc_final: 0.8115 (tmm) REVERT: T 47 ASN cc_start: 0.9162 (m-40) cc_final: 0.8939 (t0) REVERT: T 180 ASP cc_start: 0.7747 (t0) cc_final: 0.7177 (t0) REVERT: g 62 ASP cc_start: 0.8460 (t0) cc_final: 0.8141 (t0) REVERT: g 73 THR cc_start: 0.9270 (OUTLIER) cc_final: 0.8920 (p) REVERT: g 131 MET cc_start: 0.9230 (mtm) cc_final: 0.8722 (ptp) REVERT: g 178 PHE cc_start: 0.8736 (t80) cc_final: 0.8452 (t80) REVERT: g 179 LEU cc_start: 0.9292 (mt) cc_final: 0.9016 (mt) REVERT: h 21 GLN cc_start: 0.8284 (mm-40) cc_final: 0.7651 (mp10) REVERT: h 44 VAL cc_start: 0.9157 (t) cc_final: 0.8905 (t) REVERT: h 58 ASP cc_start: 0.8190 (t0) cc_final: 0.7601 (t0) REVERT: h 64 LYS cc_start: 0.8284 (mmtp) cc_final: 0.7882 (mmmm) REVERT: h 79 MET cc_start: 0.6404 (ptp) cc_final: 0.5168 (tpt) REVERT: h 86 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8485 (pp) REVERT: h 119 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8341 (tm-30) REVERT: h 121 TYR cc_start: 0.6641 (t80) cc_final: 0.6216 (t80) REVERT: h 146 LEU cc_start: 0.9186 (tp) cc_final: 0.8671 (tt) REVERT: h 181 ASP cc_start: 0.9036 (m-30) cc_final: 0.8079 (p0) REVERT: i 6 ASP cc_start: 0.8877 (t0) cc_final: 0.8633 (t0) REVERT: i 41 ASP cc_start: 0.8892 (p0) cc_final: 0.8451 (t0) REVERT: i 48 GLU cc_start: 0.8191 (tt0) cc_final: 0.7704 (tp30) REVERT: i 70 GLU cc_start: 0.8963 (OUTLIER) cc_final: 0.7868 (pp20) REVERT: i 89 GLU cc_start: 0.9161 (tp30) cc_final: 0.8569 (tp30) REVERT: i 93 ILE cc_start: 0.9086 (mt) cc_final: 0.8454 (mm) REVERT: i 108 GLU cc_start: 0.8525 (tt0) cc_final: 0.7761 (tp30) REVERT: j 28 LYS cc_start: 0.7749 (pptt) cc_final: 0.7209 (pptt) REVERT: k 14 THR cc_start: 0.9388 (m) cc_final: 0.8994 (p) REVERT: k 95 GLU cc_start: 0.8248 (tm-30) cc_final: 0.7514 (tm-30) REVERT: k 107 MET cc_start: 0.6962 (ttm) cc_final: 0.6607 (ttm) REVERT: k 157 ASP cc_start: 0.7991 (t0) cc_final: 0.6899 (t70) REVERT: k 189 MET cc_start: 0.7704 (mmm) cc_final: 0.7420 (mmm) REVERT: k 217 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8522 (tt) REVERT: k 228 MET cc_start: 0.8666 (ttt) cc_final: 0.8454 (tpp) REVERT: l 41 LYS cc_start: 0.9233 (mtmt) cc_final: 0.8824 (mtmt) REVERT: l 46 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8367 (pp) REVERT: l 91 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8483 (mm-30) REVERT: l 103 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8880 (tm) REVERT: l 152 ASN cc_start: 0.8335 (t0) cc_final: 0.7628 (p0) REVERT: l 180 MET cc_start: 0.8675 (mmm) cc_final: 0.8191 (mmp) REVERT: m 67 PHE cc_start: 0.8395 (m-10) cc_final: 0.7678 (m-10) REVERT: m 150 MET cc_start: 0.8058 (tmm) cc_final: 0.7285 (tmm) REVERT: m 184 MET cc_start: 0.8641 (mtp) cc_final: 0.8409 (mtt) REVERT: m 186 CYS cc_start: 0.8975 (p) cc_final: 0.8332 (m) REVERT: n 85 GLU cc_start: 0.8749 (tm-30) cc_final: 0.8402 (tm-30) REVERT: n 95 MET cc_start: 0.8274 (mmm) cc_final: 0.8007 (mmm) REVERT: n 98 ILE cc_start: 0.9039 (mm) cc_final: 0.8723 (mt) REVERT: o 22 GLU cc_start: 0.8292 (tp30) cc_final: 0.7707 (tm-30) REVERT: o 54 MET cc_start: 0.9011 (mmm) cc_final: 0.8391 (mmm) REVERT: o 86 MET cc_start: 0.8809 (tmm) cc_final: 0.8317 (tmm) REVERT: o 186 LEU cc_start: 0.6155 (OUTLIER) cc_final: 0.5950 (pp) REVERT: p 34 MET cc_start: 0.8446 (tmm) cc_final: 0.7652 (tmm) REVERT: p 106 GLU cc_start: 0.8507 (mt-10) cc_final: 0.7942 (mp0) REVERT: p 146 MET cc_start: 0.8553 (mtm) cc_final: 0.8130 (mtm) REVERT: q 38 MET cc_start: 0.8688 (mpp) cc_final: 0.7960 (mmm) REVERT: q 49 GLU cc_start: 0.7745 (mp0) cc_final: 0.7301 (mp0) REVERT: q 58 GLU cc_start: 0.8827 (mt-10) cc_final: 0.8313 (mp0) REVERT: q 192 ASP cc_start: 0.9105 (m-30) cc_final: 0.8585 (t0) REVERT: r 67 GLU cc_start: 0.9079 (tt0) cc_final: 0.8719 (tm-30) REVERT: r 105 ASP cc_start: 0.8315 (t0) cc_final: 0.7989 (t0) REVERT: s 69 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8213 (mt-10) REVERT: s 74 MET cc_start: 0.9276 (mmm) cc_final: 0.9037 (mtm) REVERT: s 144 MET cc_start: 0.9196 (mtm) cc_final: 0.8646 (mpp) REVERT: s 184 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8196 (mm-30) REVERT: t 43 MET cc_start: 0.8703 (ttp) cc_final: 0.8283 (tmm) REVERT: t 70 MET cc_start: 0.8914 (ttm) cc_final: 0.8656 (ttm) REVERT: t 96 MET cc_start: 0.8889 (tpp) cc_final: 0.8508 (tpp) REVERT: t 103 MET cc_start: 0.9056 (tpp) cc_final: 0.8588 (mmm) REVERT: t 160 LEU cc_start: 0.8905 (mt) cc_final: 0.8483 (tp) REVERT: t 173 MET cc_start: 0.9103 (mmm) cc_final: 0.8798 (mmm) REVERT: t 180 ASP cc_start: 0.7675 (t0) cc_final: 0.7229 (t0) outliers start: 353 outliers final: 216 residues processed: 1337 average time/residue: 0.9119 time to fit residues: 2181.4731 Evaluate side-chains 1209 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 953 time to evaluate : 9.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 34 PHE Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 694 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 757 MET Chi-restraints excluded: chain V residue 109 ASN Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 251 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain V residue 334 VAL Chi-restraints excluded: chain V residue 405 THR Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 196 VAL Chi-restraints excluded: chain W residue 213 PHE Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 267 LEU Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 103 THR Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 364 TRP Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 106 ILE Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain a residue 56 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain b residue 151 GLU Chi-restraints excluded: chain b residue 179 LEU Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 212 LEU Chi-restraints excluded: chain c residue 292 MET Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain d residue 126 ASP Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 347 ASP Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 622 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 771 LEU Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 401 ARG Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 363 CYS Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 292 LEU Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 202 LEU Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 180 LYS Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 111 ILE Chi-restraints excluded: chain J residue 114 LEU Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 172 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 21 THR Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 105 ASP Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 91 ARG Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 189 HIS Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain j residue 20 GLU Chi-restraints excluded: chain j residue 70 CYS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain k residue 217 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 86 MET Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 99 THR Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 211 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 428 optimal weight: 50.0000 chunk 1146 optimal weight: 0.7980 chunk 251 optimal weight: 0.2980 chunk 747 optimal weight: 1.9990 chunk 314 optimal weight: 10.0000 chunk 1274 optimal weight: 0.8980 chunk 1057 optimal weight: 8.9990 chunk 589 optimal weight: 9.9990 chunk 105 optimal weight: 0.8980 chunk 421 optimal weight: 8.9990 chunk 668 optimal weight: 4.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 58 GLN U 346 ASN ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 282 ASN ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 24 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 9 GLN a 12 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 291 GLN ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 GLN S 157 ASN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 173 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6311 moved from start: 0.4678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.064 105500 Z= 0.159 Angle : 0.639 17.262 142729 Z= 0.318 Chirality : 0.043 0.223 16245 Planarity : 0.004 0.098 18459 Dihedral : 6.415 126.394 14746 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.42 % Favored : 92.52 % Rotamer: Outliers : 2.73 % Allowed : 15.61 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.17 (0.07), residues: 13243 helix: 0.40 (0.07), residues: 6033 sheet: -0.54 (0.12), residues: 1872 loop : -2.27 (0.08), residues: 5338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP d 9 HIS 0.010 0.001 HIS m 201 PHE 0.017 0.001 PHE W 185 TYR 0.035 0.001 TYR V 360 ARG 0.007 0.000 ARG h 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1116 time to evaluate : 9.852 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7091 (pm20) cc_final: 0.6768 (pm20) REVERT: U 266 GLN cc_start: 0.9221 (tt0) cc_final: 0.8529 (mp10) REVERT: U 269 ARG cc_start: 0.8811 (ptt-90) cc_final: 0.7689 (tpt170) REVERT: U 501 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8245 (pp) REVERT: U 520 MET cc_start: 0.8472 (tpp) cc_final: 0.8145 (tpp) REVERT: U 532 MET cc_start: 0.8511 (mtt) cc_final: 0.8214 (mmp) REVERT: U 633 CYS cc_start: 0.8964 (m) cc_final: 0.8759 (t) REVERT: U 654 MET cc_start: 0.9023 (tpt) cc_final: 0.8611 (tpp) REVERT: U 754 HIS cc_start: 0.8645 (t70) cc_final: 0.8058 (t-170) REVERT: U 757 MET cc_start: 0.7707 (OUTLIER) cc_final: 0.7340 (mpp) REVERT: U 783 TYR cc_start: 0.7210 (m-80) cc_final: 0.6853 (m-80) REVERT: V 180 ARG cc_start: 0.8834 (mmm-85) cc_final: 0.8523 (mmm160) REVERT: V 332 LEU cc_start: 0.8108 (tp) cc_final: 0.7890 (tt) REVERT: V 451 ILE cc_start: 0.8477 (mp) cc_final: 0.8181 (mt) REVERT: V 492 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8764 (mmtt) REVERT: W 33 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8650 (ptmm) REVERT: W 88 MET cc_start: 0.6294 (OUTLIER) cc_final: 0.4862 (tpt) REVERT: W 89 LEU cc_start: 0.6163 (OUTLIER) cc_final: 0.5571 (tp) REVERT: W 231 ILE cc_start: 0.9334 (OUTLIER) cc_final: 0.9129 (mm) REVERT: X 99 MET cc_start: 0.7678 (OUTLIER) cc_final: 0.7223 (tmm) REVERT: X 156 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7108 (mt-10) REVERT: X 214 SER cc_start: 0.7767 (m) cc_final: 0.6850 (p) REVERT: X 313 LEU cc_start: 0.6955 (OUTLIER) cc_final: 0.6733 (mm) REVERT: Y 42 MET cc_start: 0.8894 (mpp) cc_final: 0.8634 (mpp) REVERT: Y 54 TYR cc_start: 0.8165 (m-80) cc_final: 0.7534 (m-10) REVERT: Y 126 LYS cc_start: 0.9368 (mmmt) cc_final: 0.9097 (pptt) REVERT: Y 134 LEU cc_start: 0.7722 (pt) cc_final: 0.7475 (mt) REVERT: Y 188 CYS cc_start: 0.9041 (m) cc_final: 0.7998 (t) REVERT: Y 196 GLN cc_start: 0.9214 (mm110) cc_final: 0.8670 (tp-100) REVERT: Y 222 TYR cc_start: 0.8795 (m-10) cc_final: 0.8092 (m-80) REVERT: Y 273 GLN cc_start: 0.8429 (OUTLIER) cc_final: 0.8117 (pm20) REVERT: Z 43 TRP cc_start: 0.6244 (p90) cc_final: 0.5917 (p90) REVERT: Z 63 LYS cc_start: 0.8650 (mttm) cc_final: 0.8163 (ptpt) REVERT: Z 69 PHE cc_start: 0.7017 (t80) cc_final: 0.6506 (t80) REVERT: Z 78 MET cc_start: 0.9228 (mmm) cc_final: 0.8880 (tpt) REVERT: Z 131 LEU cc_start: 0.7930 (tp) cc_final: 0.7615 (tp) REVERT: Z 204 LYS cc_start: 0.8413 (mptt) cc_final: 0.7914 (mttt) REVERT: Z 207 ASP cc_start: 0.8593 (t70) cc_final: 0.8292 (t0) REVERT: Z 231 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7732 (mt0) REVERT: a 56 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7826 (tp) REVERT: a 60 TYR cc_start: 0.6989 (t80) cc_final: 0.6693 (t80) REVERT: a 109 GLU cc_start: 0.8424 (mm-30) cc_final: 0.8015 (mm-30) REVERT: a 238 TYR cc_start: 0.9167 (m-80) cc_final: 0.8796 (m-80) REVERT: a 261 LEU cc_start: 0.7010 (OUTLIER) cc_final: 0.6508 (mp) REVERT: b 1 MET cc_start: 0.3024 (OUTLIER) cc_final: 0.0696 (tpt) REVERT: b 48 ASN cc_start: 0.6085 (OUTLIER) cc_final: 0.5736 (p0) REVERT: b 99 HIS cc_start: 0.6530 (m90) cc_final: 0.6009 (m90) REVERT: b 107 MET cc_start: 0.5768 (mmt) cc_final: 0.5118 (mtp) REVERT: b 156 PHE cc_start: 0.8364 (t80) cc_final: 0.8133 (t80) REVERT: c 75 MET cc_start: 0.8610 (ttt) cc_final: 0.7748 (tmm) REVERT: c 133 PHE cc_start: 0.8172 (t80) cc_final: 0.7850 (t80) REVERT: c 303 MET cc_start: 0.8589 (ttp) cc_final: 0.8073 (ttm) REVERT: d 50 LEU cc_start: 0.8280 (mm) cc_final: 0.7990 (mp) REVERT: d 111 ARG cc_start: 0.8463 (ttm-80) cc_final: 0.7895 (ttm-80) REVERT: d 125 LYS cc_start: 0.9090 (mmtt) cc_final: 0.8514 (mmtt) REVERT: d 201 ASN cc_start: 0.4931 (OUTLIER) cc_final: 0.4714 (p0) REVERT: f 58 MET cc_start: 0.3452 (mmm) cc_final: 0.0552 (ttt) REVERT: f 294 MET cc_start: 0.0780 (ppp) cc_final: -0.0044 (ptm) REVERT: f 298 LEU cc_start: 0.4018 (OUTLIER) cc_final: 0.3633 (pp) REVERT: f 729 MET cc_start: -0.0301 (mmp) cc_final: -0.0804 (mmm) REVERT: f 744 MET cc_start: 0.3004 (mtp) cc_final: 0.2688 (mtp) REVERT: f 787 LEU cc_start: 0.1863 (OUTLIER) cc_final: 0.0730 (pt) REVERT: f 788 MET cc_start: 0.2137 (ppp) cc_final: 0.1798 (ppp) REVERT: A 164 MET cc_start: 0.8821 (mtm) cc_final: 0.8523 (mtm) REVERT: A 176 ASP cc_start: 0.8847 (m-30) cc_final: 0.8412 (t0) REVERT: A 259 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8263 (tp30) REVERT: A 307 ASP cc_start: 0.7005 (t0) cc_final: 0.6582 (t70) REVERT: A 310 ASP cc_start: 0.8407 (m-30) cc_final: 0.7991 (t0) REVERT: A 319 MET cc_start: 0.8510 (mtm) cc_final: 0.8016 (mtm) REVERT: A 394 MET cc_start: 0.8909 (ttm) cc_final: 0.8709 (ttm) REVERT: B 174 MET cc_start: 0.9014 (ptp) cc_final: 0.8753 (pmm) REVERT: B 210 TYR cc_start: 0.9210 (m-10) cc_final: 0.8883 (m-80) REVERT: B 334 ILE cc_start: 0.9340 (tp) cc_final: 0.9101 (tt) REVERT: B 412 MET cc_start: 0.8517 (tpp) cc_final: 0.8052 (tpp) REVERT: B 425 ASN cc_start: 0.8824 (t0) cc_final: 0.8330 (m110) REVERT: C 80 MET cc_start: 0.6785 (pmm) cc_final: 0.6537 (pmm) REVERT: C 130 LYS cc_start: 0.8248 (tptt) cc_final: 0.7698 (ptmt) REVERT: C 139 MET cc_start: 0.8739 (mmp) cc_final: 0.8515 (mmp) REVERT: C 335 LYS cc_start: 0.8254 (pmtt) cc_final: 0.7953 (ptmm) REVERT: C 391 MET cc_start: 0.7011 (mmp) cc_final: 0.6571 (tpp) REVERT: D 123 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.8940 (tt) REVERT: D 152 MET cc_start: 0.7650 (mtm) cc_final: 0.7372 (tpt) REVERT: D 153 MET cc_start: 0.8593 (ttt) cc_final: 0.8240 (ttp) REVERT: D 154 LEU cc_start: 0.8394 (pp) cc_final: 0.8135 (tp) REVERT: D 246 MET cc_start: 0.8937 (mtp) cc_final: 0.8512 (mtt) REVERT: D 270 ILE cc_start: 0.8929 (mm) cc_final: 0.8707 (pt) REVERT: D 284 GLU cc_start: 0.9181 (tp30) cc_final: 0.8822 (tp30) REVERT: D 318 ASP cc_start: 0.8338 (t0) cc_final: 0.7891 (t0) REVERT: D 339 ARG cc_start: 0.8325 (tpt90) cc_final: 0.7701 (tpm170) REVERT: D 384 MET cc_start: 0.9283 (mmm) cc_final: 0.8837 (mmm) REVERT: E 102 MET cc_start: 0.7817 (mtm) cc_final: 0.7538 (mtp) REVERT: E 108 MET cc_start: 0.9036 (mmt) cc_final: 0.8663 (mmm) REVERT: E 122 MET cc_start: 0.9194 (mtp) cc_final: 0.8908 (mtm) REVERT: E 164 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8770 (pp) REVERT: E 207 TYR cc_start: 0.8092 (m-80) cc_final: 0.7755 (m-80) REVERT: E 233 ASP cc_start: 0.9062 (t0) cc_final: 0.8094 (p0) REVERT: F 206 MET cc_start: 0.8367 (tmm) cc_final: 0.7881 (tmm) REVERT: F 212 PHE cc_start: 0.8915 (m-80) cc_final: 0.8414 (m-80) REVERT: F 217 ILE cc_start: 0.7789 (OUTLIER) cc_final: 0.7552 (tp) REVERT: F 218 GLN cc_start: 0.8595 (mt0) cc_final: 0.8058 (mp10) REVERT: G 34 GLN cc_start: 0.7842 (mm-40) cc_final: 0.7624 (mp10) REVERT: G 58 ASP cc_start: 0.8328 (m-30) cc_final: 0.7730 (p0) REVERT: G 113 MET cc_start: 0.8192 (mmt) cc_final: 0.7617 (mmm) REVERT: G 122 SER cc_start: 0.9099 (m) cc_final: 0.8797 (p) REVERT: G 138 MET cc_start: 0.8141 (tpt) cc_final: 0.7664 (tpt) REVERT: H 12 THR cc_start: 0.9043 (p) cc_final: 0.8826 (t) REVERT: H 44 VAL cc_start: 0.8456 (OUTLIER) cc_final: 0.8189 (t) REVERT: H 150 ASP cc_start: 0.9029 (t0) cc_final: 0.8772 (t0) REVERT: H 203 MET cc_start: 0.8269 (ttm) cc_final: 0.7351 (mmt) REVERT: I 41 ASP cc_start: 0.8249 (p0) cc_final: 0.8015 (p0) REVERT: I 63 GLU cc_start: 0.8467 (tp30) cc_final: 0.8093 (tp30) REVERT: I 89 GLU cc_start: 0.8748 (tm-30) cc_final: 0.8533 (tm-30) REVERT: I 116 ASP cc_start: 0.9134 (t0) cc_final: 0.8673 (m-30) REVERT: I 147 LEU cc_start: 0.8096 (OUTLIER) cc_final: 0.7785 (tm) REVERT: I 151 ASP cc_start: 0.8458 (t0) cc_final: 0.8252 (t0) REVERT: I 178 ASP cc_start: 0.8897 (t0) cc_final: 0.8507 (m-30) REVERT: J 70 CYS cc_start: 0.8122 (m) cc_final: 0.7604 (m) REVERT: J 118 TYR cc_start: 0.8472 (OUTLIER) cc_final: 0.8039 (t80) REVERT: J 147 THR cc_start: 0.9069 (m) cc_final: 0.8818 (p) REVERT: K 20 ARG cc_start: 0.7920 (pmm-80) cc_final: 0.7424 (ptm160) REVERT: K 32 LYS cc_start: 0.8806 (mmmm) cc_final: 0.8564 (mtmt) REVERT: L 24 TYR cc_start: 0.8914 (m-10) cc_final: 0.8693 (m-80) REVERT: L 94 ASP cc_start: 0.8168 (p0) cc_final: 0.7867 (p0) REVERT: L 103 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8312 (tm) REVERT: L 159 MET cc_start: 0.8544 (tpp) cc_final: 0.8288 (tpp) REVERT: L 197 GLU cc_start: 0.9071 (tp30) cc_final: 0.8413 (tp30) REVERT: L 227 ASP cc_start: 0.9184 (OUTLIER) cc_final: 0.8845 (p0) REVERT: M 184 MET cc_start: 0.8906 (mtt) cc_final: 0.8568 (mtt) REVERT: M 188 ASP cc_start: 0.8876 (m-30) cc_final: 0.8471 (t70) REVERT: N 39 ASP cc_start: 0.9105 (m-30) cc_final: 0.8346 (t70) REVERT: N 89 ARG cc_start: 0.8834 (OUTLIER) cc_final: 0.8577 (ttp80) REVERT: N 106 GLN cc_start: 0.9325 (tt0) cc_final: 0.8906 (tt0) REVERT: N 119 MET cc_start: 0.9028 (ptm) cc_final: 0.8722 (ptt) REVERT: N 120 MET cc_start: 0.8273 (ttp) cc_final: 0.7490 (ttp) REVERT: N 142 THR cc_start: 0.8260 (OUTLIER) cc_final: 0.7966 (p) REVERT: O 64 GLU cc_start: 0.8446 (tt0) cc_final: 0.8157 (tm-30) REVERT: O 82 MET cc_start: 0.8246 (mtp) cc_final: 0.7919 (mtp) REVERT: O 135 MET cc_start: 0.8682 (tpp) cc_final: 0.8183 (tpp) REVERT: O 150 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8710 (pt0) REVERT: P 4 MET cc_start: 0.8995 (mmm) cc_final: 0.8301 (mmm) REVERT: P 85 TYR cc_start: 0.8331 (OUTLIER) cc_final: 0.7981 (m-80) REVERT: P 106 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8195 (mp0) REVERT: P 134 ASP cc_start: 0.8924 (m-30) cc_final: 0.8264 (p0) REVERT: P 135 ASP cc_start: 0.8028 (p0) cc_final: 0.7728 (p0) REVERT: P 144 GLU cc_start: 0.7753 (mp0) cc_final: 0.7225 (mt-10) REVERT: P 191 GLU cc_start: 0.8162 (pt0) cc_final: 0.7239 (pm20) REVERT: P 204 MET cc_start: 0.7826 (tpt) cc_final: 0.7154 (tpt) REVERT: Q 18 ASP cc_start: 0.8893 (p0) cc_final: 0.8669 (p0) REVERT: Q 38 MET cc_start: 0.8868 (mmm) cc_final: 0.8440 (mmt) REVERT: Q 40 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8051 (pp20) REVERT: Q 49 GLU cc_start: 0.8210 (pt0) cc_final: 0.7791 (pm20) REVERT: Q 69 MET cc_start: 0.8753 (mmm) cc_final: 0.8467 (mmm) REVERT: Q 165 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8524 (mt-10) REVERT: Q 166 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8882 (tm-30) REVERT: R 26 ILE cc_start: 0.8929 (mt) cc_final: 0.8666 (mt) REVERT: S 83 MET cc_start: 0.8588 (mmm) cc_final: 0.8333 (mmt) REVERT: T 5 MET cc_start: 0.8921 (mmm) cc_final: 0.8255 (mmm) REVERT: T 26 MET cc_start: 0.8510 (mtp) cc_final: 0.7889 (mtt) REVERT: T 38 ASN cc_start: 0.8757 (t0) cc_final: 0.8064 (p0) REVERT: T 43 MET cc_start: 0.8320 (ttp) cc_final: 0.7974 (tmm) REVERT: T 49 THR cc_start: 0.8752 (OUTLIER) cc_final: 0.8475 (m) REVERT: T 50 MET cc_start: 0.8699 (ptm) cc_final: 0.8313 (ptt) REVERT: T 180 ASP cc_start: 0.7622 (t0) cc_final: 0.6977 (t0) REVERT: g 62 ASP cc_start: 0.8484 (t0) cc_final: 0.8097 (t0) REVERT: g 73 THR cc_start: 0.9241 (OUTLIER) cc_final: 0.8910 (p) REVERT: g 88 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8258 (mtm-85) REVERT: g 131 MET cc_start: 0.9325 (mtm) cc_final: 0.8803 (ptp) REVERT: g 178 PHE cc_start: 0.8813 (t80) cc_final: 0.8532 (t80) REVERT: g 179 LEU cc_start: 0.9269 (mt) cc_final: 0.8948 (mt) REVERT: g 236 ASP cc_start: 0.9481 (t70) cc_final: 0.9270 (t70) REVERT: h 21 GLN cc_start: 0.8298 (mm-40) cc_final: 0.7635 (mp10) REVERT: h 44 VAL cc_start: 0.9134 (t) cc_final: 0.8861 (t) REVERT: h 58 ASP cc_start: 0.8130 (t0) cc_final: 0.7525 (t0) REVERT: h 64 LYS cc_start: 0.8346 (mmtp) cc_final: 0.7958 (mmmm) REVERT: h 79 MET cc_start: 0.6336 (ptp) cc_final: 0.5324 (tpt) REVERT: h 121 TYR cc_start: 0.6800 (t80) cc_final: 0.6231 (t80) REVERT: h 146 LEU cc_start: 0.9141 (tp) cc_final: 0.8559 (tt) REVERT: h 181 ASP cc_start: 0.9006 (m-30) cc_final: 0.8051 (p0) REVERT: h 219 ARG cc_start: 0.7798 (ptm-80) cc_final: 0.7323 (ptm-80) REVERT: i 6 ASP cc_start: 0.8575 (t0) cc_final: 0.8171 (t0) REVERT: i 41 ASP cc_start: 0.8900 (p0) cc_final: 0.8506 (t0) REVERT: i 48 GLU cc_start: 0.8184 (tt0) cc_final: 0.7694 (tp30) REVERT: i 70 GLU cc_start: 0.8974 (OUTLIER) cc_final: 0.7908 (pp20) REVERT: i 82 ASP cc_start: 0.9164 (OUTLIER) cc_final: 0.8708 (t0) REVERT: i 89 GLU cc_start: 0.9155 (tp30) cc_final: 0.8813 (tp30) REVERT: i 93 ILE cc_start: 0.9094 (mt) cc_final: 0.8723 (mm) REVERT: i 103 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8496 (mt-10) REVERT: i 108 GLU cc_start: 0.8463 (tt0) cc_final: 0.7709 (tp30) REVERT: i 174 MET cc_start: 0.8881 (ptt) cc_final: 0.8484 (ppp) REVERT: j 28 LYS cc_start: 0.7700 (pptt) cc_final: 0.7194 (pptt) REVERT: k 14 THR cc_start: 0.9394 (m) cc_final: 0.9019 (p) REVERT: k 95 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7394 (tm-30) REVERT: k 107 MET cc_start: 0.7092 (ttm) cc_final: 0.6865 (ttm) REVERT: k 217 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8501 (tt) REVERT: l 24 TYR cc_start: 0.8654 (m-10) cc_final: 0.8446 (m-80) REVERT: l 41 LYS cc_start: 0.9153 (mtmt) cc_final: 0.8738 (mtmm) REVERT: l 91 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8459 (mm-30) REVERT: l 103 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8767 (tm) REVERT: l 152 ASN cc_start: 0.8373 (t0) cc_final: 0.7591 (p0) REVERT: l 180 MET cc_start: 0.8642 (mmm) cc_final: 0.8253 (mmp) REVERT: m 47 PHE cc_start: 0.8691 (m-80) cc_final: 0.8426 (m-80) REVERT: m 67 PHE cc_start: 0.8382 (m-10) cc_final: 0.7627 (m-10) REVERT: m 150 MET cc_start: 0.8039 (tmm) cc_final: 0.7075 (tmm) REVERT: m 184 MET cc_start: 0.8703 (mtp) cc_final: 0.8461 (mtt) REVERT: m 186 CYS cc_start: 0.8979 (p) cc_final: 0.8322 (m) REVERT: n 85 GLU cc_start: 0.8794 (tm-30) cc_final: 0.8431 (tm-30) REVERT: n 95 MET cc_start: 0.8397 (mmm) cc_final: 0.8112 (mmm) REVERT: n 98 ILE cc_start: 0.9057 (mm) cc_final: 0.8780 (mt) REVERT: o 22 GLU cc_start: 0.8304 (tp30) cc_final: 0.7726 (tm-30) REVERT: o 30 ASN cc_start: 0.9026 (t0) cc_final: 0.8825 (t0) REVERT: o 54 MET cc_start: 0.8993 (mmm) cc_final: 0.8387 (mmm) REVERT: o 86 MET cc_start: 0.8797 (tmm) cc_final: 0.8120 (tmm) REVERT: o 135 MET cc_start: 0.8280 (tpp) cc_final: 0.7373 (tpp) REVERT: o 157 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8433 (tp30) REVERT: o 186 LEU cc_start: 0.6238 (OUTLIER) cc_final: 0.6027 (pp) REVERT: p 34 MET cc_start: 0.8421 (tmm) cc_final: 0.7607 (tmm) REVERT: p 89 SER cc_start: 0.9109 (m) cc_final: 0.8855 (t) REVERT: p 106 GLU cc_start: 0.8524 (mt-10) cc_final: 0.7875 (mp0) REVERT: p 146 MET cc_start: 0.8625 (mtm) cc_final: 0.8062 (mtm) REVERT: q 38 MET cc_start: 0.8725 (mpp) cc_final: 0.8097 (mmm) REVERT: q 49 GLU cc_start: 0.7841 (mp0) cc_final: 0.7329 (mp0) REVERT: q 58 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8527 (mm-30) REVERT: q 74 GLU cc_start: 0.8972 (pt0) cc_final: 0.8728 (pt0) REVERT: q 192 ASP cc_start: 0.9120 (m-30) cc_final: 0.8592 (t0) REVERT: r 67 GLU cc_start: 0.9025 (tt0) cc_final: 0.8659 (tm-30) REVERT: r 105 ASP cc_start: 0.8323 (t0) cc_final: 0.8009 (t0) REVERT: s 69 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8132 (mt-10) REVERT: s 74 MET cc_start: 0.9205 (mmm) cc_final: 0.8986 (mtm) REVERT: s 144 MET cc_start: 0.9179 (mtm) cc_final: 0.8592 (mpp) REVERT: s 184 GLU cc_start: 0.8705 (mm-30) cc_final: 0.8187 (mm-30) REVERT: t 5 MET cc_start: 0.8489 (mmt) cc_final: 0.8249 (tpp) REVERT: t 43 MET cc_start: 0.8631 (ttp) cc_final: 0.8345 (tmm) REVERT: t 70 MET cc_start: 0.8889 (ttm) cc_final: 0.8652 (ttm) REVERT: t 96 MET cc_start: 0.8881 (tpp) cc_final: 0.8526 (tpp) REVERT: t 160 LEU cc_start: 0.8874 (mt) cc_final: 0.8519 (tp) REVERT: t 180 ASP cc_start: 0.7543 (t0) cc_final: 0.7124 (t0) outliers start: 300 outliers final: 175 residues processed: 1352 average time/residue: 0.8851 time to fit residues: 2136.9966 Evaluate side-chains 1204 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 993 time to evaluate : 9.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 34 PHE Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 346 ASN Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 757 MET Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 33 LYS Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 267 LEU Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 103 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 262 ASN Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 106 ILE Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain Z residue 242 LEU Chi-restraints excluded: chain a residue 56 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 212 LEU Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 357 ARG Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 622 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 147 LEU Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 225 ILE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 73 LEU Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 88 ARG Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 91 ARG Chi-restraints excluded: chain h residue 189 HIS Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 92 LEU Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain j residue 70 CYS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain k residue 217 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1228 optimal weight: 0.0050 chunk 143 optimal weight: 5.9990 chunk 726 optimal weight: 4.9990 chunk 930 optimal weight: 6.9990 chunk 720 optimal weight: 7.9990 chunk 1072 optimal weight: 9.9990 chunk 711 optimal weight: 6.9990 chunk 1269 optimal weight: 9.9990 chunk 794 optimal weight: 7.9990 chunk 773 optimal weight: 9.9990 chunk 586 optimal weight: 2.9990 overall best weight: 4.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 346 ASN ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 273 HIS Z 277 ASN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 214 GLN ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 283 HIS ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 128 GLN e 54 ASN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 325 GLN ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN I 109 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN Q 87 ASN T 47 ASN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 87 ASN ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6380 moved from start: 0.5037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 105500 Z= 0.298 Angle : 0.698 14.658 142729 Z= 0.352 Chirality : 0.044 0.272 16245 Planarity : 0.005 0.103 18459 Dihedral : 6.453 128.452 14733 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 14.76 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.25 % Favored : 91.67 % Rotamer: Outliers : 3.13 % Allowed : 16.16 % Favored : 80.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.11 (0.07), residues: 13243 helix: 0.49 (0.07), residues: 6042 sheet: -0.60 (0.12), residues: 1915 loop : -2.26 (0.08), residues: 5286 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP d 9 HIS 0.012 0.001 HIS e 63 PHE 0.037 0.002 PHE f 330 TYR 0.029 0.002 TYR U 444 ARG 0.011 0.001 ARG n 144 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1316 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 971 time to evaluate : 9.602 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7111 (pm20) cc_final: 0.6769 (pm20) REVERT: U 266 GLN cc_start: 0.9256 (tt0) cc_final: 0.8869 (mp10) REVERT: U 501 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8339 (pp) REVERT: U 520 MET cc_start: 0.8925 (tpp) cc_final: 0.8479 (tpp) REVERT: U 654 MET cc_start: 0.9024 (tpt) cc_final: 0.8595 (tpp) REVERT: U 675 MET cc_start: 0.8859 (mmm) cc_final: 0.8525 (ttm) REVERT: U 783 TYR cc_start: 0.7399 (m-80) cc_final: 0.7014 (m-80) REVERT: V 291 TYR cc_start: 0.6558 (m-80) cc_final: 0.6117 (m-80) REVERT: V 492 LYS cc_start: 0.9149 (mmmt) cc_final: 0.8915 (mmtt) REVERT: W 33 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8651 (ptmm) REVERT: W 88 MET cc_start: 0.6507 (OUTLIER) cc_final: 0.4959 (tpt) REVERT: W 89 LEU cc_start: 0.6534 (OUTLIER) cc_final: 0.6000 (tp) REVERT: W 231 ILE cc_start: 0.9357 (OUTLIER) cc_final: 0.9135 (mm) REVERT: W 393 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9056 (mm) REVERT: X 156 GLU cc_start: 0.7453 (mm-30) cc_final: 0.7208 (mt-10) REVERT: X 214 SER cc_start: 0.7680 (m) cc_final: 0.6874 (p) REVERT: X 313 LEU cc_start: 0.6978 (OUTLIER) cc_final: 0.6721 (tm) REVERT: Y 54 TYR cc_start: 0.8102 (m-80) cc_final: 0.7573 (m-10) REVERT: Y 104 MET cc_start: 0.5839 (tpp) cc_final: 0.5345 (tpp) REVERT: Y 188 CYS cc_start: 0.9068 (m) cc_final: 0.8028 (t) REVERT: Y 196 GLN cc_start: 0.9246 (mm110) cc_final: 0.8664 (tp-100) REVERT: Y 273 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.8128 (pm20) REVERT: Z 69 PHE cc_start: 0.7212 (t80) cc_final: 0.6763 (t80) REVERT: Z 78 MET cc_start: 0.9201 (mmm) cc_final: 0.8832 (tpp) REVERT: Z 131 LEU cc_start: 0.8064 (tp) cc_final: 0.7770 (tp) REVERT: Z 204 LYS cc_start: 0.8442 (mptt) cc_final: 0.7864 (mtmt) REVERT: Z 207 ASP cc_start: 0.8626 (t70) cc_final: 0.8330 (t0) REVERT: Z 231 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7868 (mt0) REVERT: a 56 LEU cc_start: 0.8239 (OUTLIER) cc_final: 0.7839 (tp) REVERT: a 109 GLU cc_start: 0.8393 (mm-30) cc_final: 0.7946 (mm-30) REVERT: a 261 LEU cc_start: 0.7208 (OUTLIER) cc_final: 0.6710 (mp) REVERT: a 363 MET cc_start: 0.8197 (tpp) cc_final: 0.7953 (tmm) REVERT: b 1 MET cc_start: 0.3365 (OUTLIER) cc_final: 0.0988 (tpt) REVERT: b 59 GLU cc_start: 0.6317 (OUTLIER) cc_final: 0.6019 (mp0) REVERT: b 99 HIS cc_start: 0.6629 (m90) cc_final: 0.6203 (m90) REVERT: b 156 PHE cc_start: 0.8310 (t80) cc_final: 0.8101 (t80) REVERT: c 57 MET cc_start: 0.8873 (mtt) cc_final: 0.8513 (mtm) REVERT: c 75 MET cc_start: 0.8519 (ttt) cc_final: 0.7793 (tmm) REVERT: c 133 PHE cc_start: 0.8118 (t80) cc_final: 0.7853 (t80) REVERT: c 303 MET cc_start: 0.8760 (ttp) cc_final: 0.8519 (ttp) REVERT: d 125 LYS cc_start: 0.9097 (mmtt) cc_final: 0.8433 (tmtt) REVERT: d 201 ASN cc_start: 0.4893 (OUTLIER) cc_final: 0.4681 (p0) REVERT: f 58 MET cc_start: 0.3848 (mmm) cc_final: 0.0428 (ttt) REVERT: f 239 TYR cc_start: 0.4113 (OUTLIER) cc_final: 0.3242 (t80) REVERT: f 294 MET cc_start: 0.1276 (ppp) cc_final: 0.0387 (ptm) REVERT: f 298 LEU cc_start: 0.4199 (OUTLIER) cc_final: 0.3773 (pp) REVERT: f 357 ARG cc_start: 0.3631 (tpm170) cc_final: 0.3266 (ttt180) REVERT: f 787 LEU cc_start: 0.1890 (OUTLIER) cc_final: 0.0573 (pt) REVERT: f 788 MET cc_start: 0.1809 (ppp) cc_final: 0.1542 (ppp) REVERT: A 123 VAL cc_start: 0.8388 (m) cc_final: 0.8122 (m) REVERT: A 164 MET cc_start: 0.8823 (mtm) cc_final: 0.8436 (mtm) REVERT: A 176 ASP cc_start: 0.8951 (m-30) cc_final: 0.8503 (t0) REVERT: A 259 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8352 (tp30) REVERT: A 307 ASP cc_start: 0.6930 (t0) cc_final: 0.6652 (t70) REVERT: A 310 ASP cc_start: 0.8564 (m-30) cc_final: 0.8267 (t0) REVERT: A 312 ARG cc_start: 0.7897 (OUTLIER) cc_final: 0.6685 (pmt100) REVERT: A 319 MET cc_start: 0.8496 (mtm) cc_final: 0.8101 (mtm) REVERT: A 394 MET cc_start: 0.8858 (ttm) cc_final: 0.8624 (ttm) REVERT: B 210 TYR cc_start: 0.9243 (m-10) cc_final: 0.8897 (m-80) REVERT: B 334 ILE cc_start: 0.9354 (tp) cc_final: 0.9134 (tt) REVERT: B 412 MET cc_start: 0.8671 (tpp) cc_final: 0.8204 (tpp) REVERT: C 80 MET cc_start: 0.6744 (pmm) cc_final: 0.6538 (pmm) REVERT: C 139 MET cc_start: 0.8779 (mmp) cc_final: 0.8556 (mmp) REVERT: C 335 LYS cc_start: 0.8524 (pmtt) cc_final: 0.8215 (ptmm) REVERT: D 123 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.9010 (tt) REVERT: D 152 MET cc_start: 0.7795 (mtm) cc_final: 0.7418 (tmm) REVERT: D 154 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8119 (tp) REVERT: D 270 ILE cc_start: 0.8943 (mm) cc_final: 0.8630 (pt) REVERT: D 284 GLU cc_start: 0.9256 (tp30) cc_final: 0.8914 (tp30) REVERT: D 318 ASP cc_start: 0.8334 (t0) cc_final: 0.7876 (t0) REVERT: E 102 MET cc_start: 0.7968 (mtm) cc_final: 0.7614 (mtp) REVERT: E 108 MET cc_start: 0.9050 (mmt) cc_final: 0.8580 (mmm) REVERT: E 122 MET cc_start: 0.9246 (mtp) cc_final: 0.9025 (mtm) REVERT: E 164 ILE cc_start: 0.9116 (OUTLIER) cc_final: 0.8858 (pp) REVERT: E 207 TYR cc_start: 0.8100 (m-80) cc_final: 0.7673 (m-80) REVERT: E 233 ASP cc_start: 0.9102 (t0) cc_final: 0.8113 (p0) REVERT: E 372 ARG cc_start: 0.8614 (mmt-90) cc_final: 0.8380 (mmt-90) REVERT: E 387 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8696 (mmmt) REVERT: F 206 MET cc_start: 0.8391 (tmm) cc_final: 0.7879 (tmm) REVERT: F 212 PHE cc_start: 0.8987 (m-80) cc_final: 0.8484 (m-80) REVERT: F 217 ILE cc_start: 0.7932 (OUTLIER) cc_final: 0.7692 (tp) REVERT: F 218 GLN cc_start: 0.8830 (mt0) cc_final: 0.8249 (mp10) REVERT: G 113 MET cc_start: 0.8402 (mmt) cc_final: 0.7895 (mmm) REVERT: G 138 MET cc_start: 0.8220 (tpt) cc_final: 0.7629 (tpt) REVERT: H 12 THR cc_start: 0.9097 (p) cc_final: 0.8819 (t) REVERT: H 44 VAL cc_start: 0.8658 (OUTLIER) cc_final: 0.8379 (t) REVERT: H 150 ASP cc_start: 0.9022 (t0) cc_final: 0.8725 (t0) REVERT: H 203 MET cc_start: 0.8296 (ttm) cc_final: 0.7286 (mmt) REVERT: I 63 GLU cc_start: 0.8564 (tp30) cc_final: 0.8335 (tp30) REVERT: I 72 MET cc_start: 0.8356 (OUTLIER) cc_final: 0.7772 (ttm) REVERT: I 178 ASP cc_start: 0.9116 (t0) cc_final: 0.8462 (m-30) REVERT: J 70 CYS cc_start: 0.8206 (m) cc_final: 0.7606 (m) REVERT: J 118 TYR cc_start: 0.8594 (OUTLIER) cc_final: 0.7948 (t80) REVERT: J 147 THR cc_start: 0.9014 (m) cc_final: 0.8783 (p) REVERT: K 20 ARG cc_start: 0.7903 (pmm-80) cc_final: 0.7482 (ptm160) REVERT: K 32 LYS cc_start: 0.8847 (mmmm) cc_final: 0.8586 (mtmt) REVERT: L 24 TYR cc_start: 0.8983 (m-10) cc_final: 0.8754 (m-80) REVERT: L 61 LYS cc_start: 0.7654 (pttp) cc_final: 0.7242 (mmtm) REVERT: L 103 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8290 (tm) REVERT: L 197 GLU cc_start: 0.9130 (tp30) cc_final: 0.8521 (tp30) REVERT: L 227 ASP cc_start: 0.9173 (OUTLIER) cc_final: 0.8850 (p0) REVERT: M 184 MET cc_start: 0.9032 (mtt) cc_final: 0.8807 (mtt) REVERT: M 188 ASP cc_start: 0.8983 (m-30) cc_final: 0.8501 (t70) REVERT: N 39 ASP cc_start: 0.9093 (m-30) cc_final: 0.8374 (t70) REVERT: N 89 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8651 (ttp80) REVERT: N 106 GLN cc_start: 0.9307 (tt0) cc_final: 0.8903 (tt0) REVERT: N 119 MET cc_start: 0.8870 (ptm) cc_final: 0.8565 (ptm) REVERT: N 120 MET cc_start: 0.8488 (ttp) cc_final: 0.7729 (ttp) REVERT: N 142 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7848 (p) REVERT: O 64 GLU cc_start: 0.8565 (tt0) cc_final: 0.8227 (tm-30) REVERT: O 82 MET cc_start: 0.8226 (mtp) cc_final: 0.7896 (mtp) REVERT: P 4 MET cc_start: 0.9029 (mmm) cc_final: 0.8505 (mtt) REVERT: P 85 TYR cc_start: 0.8393 (OUTLIER) cc_final: 0.8031 (m-80) REVERT: P 106 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8366 (mt-10) REVERT: P 134 ASP cc_start: 0.8977 (m-30) cc_final: 0.8412 (p0) REVERT: P 144 GLU cc_start: 0.7875 (mp0) cc_final: 0.7376 (mt-10) REVERT: P 149 MET cc_start: 0.8571 (mmm) cc_final: 0.8161 (mmm) REVERT: P 191 GLU cc_start: 0.8245 (pt0) cc_final: 0.7346 (pm20) REVERT: P 204 MET cc_start: 0.8165 (tpt) cc_final: 0.7770 (tpt) REVERT: Q 38 MET cc_start: 0.9011 (mmm) cc_final: 0.8473 (mmm) REVERT: Q 40 GLU cc_start: 0.8765 (mm-30) cc_final: 0.8015 (pp20) REVERT: Q 165 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8547 (mt-10) REVERT: Q 166 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8860 (tm-30) REVERT: R 26 ILE cc_start: 0.9022 (mt) cc_final: 0.8759 (mt) REVERT: S 83 MET cc_start: 0.8737 (mmm) cc_final: 0.8429 (mmt) REVERT: T 5 MET cc_start: 0.9016 (mmm) cc_final: 0.8341 (mmm) REVERT: T 26 MET cc_start: 0.8532 (mtp) cc_final: 0.7853 (mtt) REVERT: T 38 ASN cc_start: 0.8860 (t0) cc_final: 0.8206 (p0) REVERT: T 43 MET cc_start: 0.8352 (ttp) cc_final: 0.7855 (tmm) REVERT: T 49 THR cc_start: 0.8979 (OUTLIER) cc_final: 0.8644 (m) REVERT: T 50 MET cc_start: 0.8755 (ptm) cc_final: 0.8325 (ptp) REVERT: T 110 MET cc_start: 0.8146 (mmm) cc_final: 0.7752 (mmm) REVERT: T 180 ASP cc_start: 0.7879 (t0) cc_final: 0.7270 (t0) REVERT: T 214 MET cc_start: 0.9106 (mtm) cc_final: 0.8720 (mtm) REVERT: g 62 ASP cc_start: 0.8580 (t0) cc_final: 0.8124 (t70) REVERT: g 73 THR cc_start: 0.9252 (OUTLIER) cc_final: 0.8892 (p) REVERT: g 88 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8317 (mtm-85) REVERT: g 131 MET cc_start: 0.9397 (mtm) cc_final: 0.8870 (ptp) REVERT: g 179 LEU cc_start: 0.9258 (mt) cc_final: 0.8984 (mt) REVERT: g 236 ASP cc_start: 0.9473 (t70) cc_final: 0.9259 (t70) REVERT: h 21 GLN cc_start: 0.8377 (mm-40) cc_final: 0.7818 (mp10) REVERT: h 44 VAL cc_start: 0.9133 (t) cc_final: 0.8845 (t) REVERT: h 58 ASP cc_start: 0.8083 (t0) cc_final: 0.7543 (t0) REVERT: h 64 LYS cc_start: 0.8424 (mmtp) cc_final: 0.8000 (mmmm) REVERT: h 79 MET cc_start: 0.6463 (ptp) cc_final: 0.5344 (tpt) REVERT: h 121 TYR cc_start: 0.6895 (t80) cc_final: 0.6421 (t80) REVERT: h 146 LEU cc_start: 0.9073 (tp) cc_final: 0.8413 (tt) REVERT: h 181 ASP cc_start: 0.9011 (m-30) cc_final: 0.8068 (p0) REVERT: h 219 ARG cc_start: 0.7760 (ptm-80) cc_final: 0.7143 (ptm-80) REVERT: i 6 ASP cc_start: 0.8625 (t0) cc_final: 0.8226 (t0) REVERT: i 41 ASP cc_start: 0.8920 (p0) cc_final: 0.8501 (t0) REVERT: i 48 GLU cc_start: 0.8241 (tt0) cc_final: 0.7718 (tp30) REVERT: i 70 GLU cc_start: 0.9046 (OUTLIER) cc_final: 0.7978 (pp20) REVERT: i 82 ASP cc_start: 0.9126 (OUTLIER) cc_final: 0.8724 (t0) REVERT: i 89 GLU cc_start: 0.9166 (tp30) cc_final: 0.8540 (tp30) REVERT: i 93 ILE cc_start: 0.9069 (mt) cc_final: 0.8428 (mm) REVERT: i 108 GLU cc_start: 0.8600 (tt0) cc_final: 0.7845 (tp30) REVERT: i 174 MET cc_start: 0.8870 (ptt) cc_final: 0.8449 (ppp) REVERT: j 28 LYS cc_start: 0.7661 (pptt) cc_final: 0.7118 (pptt) REVERT: k 95 GLU cc_start: 0.8306 (tm-30) cc_final: 0.7479 (tm-30) REVERT: k 165 CYS cc_start: 0.8107 (m) cc_final: 0.6944 (t) REVERT: l 24 TYR cc_start: 0.8710 (m-10) cc_final: 0.8497 (m-80) REVERT: l 41 LYS cc_start: 0.9209 (mtmt) cc_final: 0.8782 (mtmt) REVERT: l 46 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8379 (pp) REVERT: l 91 GLU cc_start: 0.8971 (mm-30) cc_final: 0.8428 (mm-30) REVERT: l 103 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8897 (tm) REVERT: l 152 ASN cc_start: 0.8334 (t0) cc_final: 0.7599 (p0) REVERT: l 180 MET cc_start: 0.8581 (mmm) cc_final: 0.8218 (mmp) REVERT: m 47 PHE cc_start: 0.8815 (m-80) cc_final: 0.8501 (m-80) REVERT: m 67 PHE cc_start: 0.8616 (m-10) cc_final: 0.7830 (m-10) REVERT: m 75 MET cc_start: 0.8219 (ttm) cc_final: 0.7929 (ttm) REVERT: m 150 MET cc_start: 0.8103 (tmm) cc_final: 0.7139 (tmm) REVERT: m 170 GLN cc_start: 0.9017 (mp10) cc_final: 0.8618 (pp30) REVERT: m 184 MET cc_start: 0.8714 (mtp) cc_final: 0.8470 (mtt) REVERT: m 186 CYS cc_start: 0.8915 (p) cc_final: 0.8359 (m) REVERT: n 85 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8400 (tm-30) REVERT: n 95 MET cc_start: 0.8399 (mmm) cc_final: 0.8115 (mmm) REVERT: n 98 ILE cc_start: 0.9160 (mm) cc_final: 0.8877 (mt) REVERT: o 22 GLU cc_start: 0.8307 (tp30) cc_final: 0.7718 (tm-30) REVERT: o 54 MET cc_start: 0.8988 (mmm) cc_final: 0.8340 (mmm) REVERT: o 86 MET cc_start: 0.8856 (tmm) cc_final: 0.8286 (tmm) REVERT: o 186 LEU cc_start: 0.6344 (OUTLIER) cc_final: 0.6118 (pp) REVERT: p 34 MET cc_start: 0.8387 (tmm) cc_final: 0.7571 (tmm) REVERT: p 89 SER cc_start: 0.9086 (m) cc_final: 0.8767 (t) REVERT: p 106 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8056 (mp0) REVERT: p 146 MET cc_start: 0.8668 (mtm) cc_final: 0.8320 (mtm) REVERT: q 38 MET cc_start: 0.8742 (mpp) cc_final: 0.8155 (mmm) REVERT: q 49 GLU cc_start: 0.7778 (mp0) cc_final: 0.7308 (mp0) REVERT: q 165 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8196 (mt-10) REVERT: q 192 ASP cc_start: 0.8967 (m-30) cc_final: 0.8573 (t0) REVERT: r 67 GLU cc_start: 0.9076 (tt0) cc_final: 0.8713 (tm-30) REVERT: r 105 ASP cc_start: 0.8300 (t0) cc_final: 0.8052 (t0) REVERT: s 69 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8187 (mt-10) REVERT: s 74 MET cc_start: 0.9284 (mmm) cc_final: 0.9039 (mtm) REVERT: s 144 MET cc_start: 0.9121 (mtm) cc_final: 0.8486 (mpp) REVERT: s 184 GLU cc_start: 0.8808 (mm-30) cc_final: 0.8252 (mm-30) REVERT: t 5 MET cc_start: 0.8494 (mmt) cc_final: 0.8269 (tpp) REVERT: t 43 MET cc_start: 0.8759 (ttp) cc_final: 0.8383 (tmm) REVERT: t 70 MET cc_start: 0.9015 (ttm) cc_final: 0.8804 (ttm) REVERT: t 96 MET cc_start: 0.8913 (tpp) cc_final: 0.8591 (tpp) REVERT: t 103 MET cc_start: 0.9059 (tpp) cc_final: 0.8628 (mmm) REVERT: t 160 LEU cc_start: 0.8847 (mt) cc_final: 0.8438 (tp) REVERT: t 180 ASP cc_start: 0.7849 (t0) cc_final: 0.7439 (t0) outliers start: 345 outliers final: 227 residues processed: 1249 average time/residue: 0.8922 time to fit residues: 2000.3335 Evaluate side-chains 1199 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 934 time to evaluate : 9.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 333 MET Chi-restraints excluded: chain U residue 346 ASN Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 694 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 794 ASP Chi-restraints excluded: chain V residue 109 ASN Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 251 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 33 LYS Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 267 LEU Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 262 ASN Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 40 LEU Chi-restraints excluded: chain Z residue 106 ILE Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 175 LEU Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain Z residue 242 LEU Chi-restraints excluded: chain a residue 39 LEU Chi-restraints excluded: chain a residue 56 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain a residue 291 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain c residue 33 ILE Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 622 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 363 CYS Chi-restraints excluded: chain C residue 365 GLU Chi-restraints excluded: chain C residue 390 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 258 MET Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 38 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 72 MET Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 111 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 139 ASP Chi-restraints excluded: chain J residue 172 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 99 ILE Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 21 THR Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 35 ILE Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 88 ILE Chi-restraints excluded: chain g residue 10 ASP Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 81 THR Chi-restraints excluded: chain g residue 88 ARG Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 186 ASP Chi-restraints excluded: chain h residue 189 HIS Chi-restraints excluded: chain h residue 222 THR Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 86 MET Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 785 optimal weight: 4.9990 chunk 506 optimal weight: 2.9990 chunk 758 optimal weight: 5.9990 chunk 382 optimal weight: 6.9990 chunk 249 optimal weight: 5.9990 chunk 245 optimal weight: 20.0000 chunk 807 optimal weight: 7.9990 chunk 864 optimal weight: 8.9990 chunk 627 optimal weight: 6.9990 chunk 118 optimal weight: 9.9990 chunk 997 optimal weight: 0.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 346 ASN U 754 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN ** V 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 30 GLN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 214 GLN ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 182 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 GLN ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS T 47 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6396 moved from start: 0.5368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 105500 Z= 0.287 Angle : 0.694 15.445 142729 Z= 0.352 Chirality : 0.044 0.230 16245 Planarity : 0.005 0.101 18459 Dihedral : 6.457 130.085 14729 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 15.10 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.23 % Favored : 91.69 % Rotamer: Outliers : 2.87 % Allowed : 16.63 % Favored : 80.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % 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: -1.07 (0.07), residues: 13243 helix: 0.53 (0.07), residues: 6033 sheet: -0.58 (0.12), residues: 1925 loop : -2.25 (0.08), residues: 5285 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP c 225 HIS 0.011 0.001 HIS C 90 PHE 0.033 0.002 PHE f 330 TYR 0.043 0.002 TYR g 96 ARG 0.011 0.001 ARG X 310 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1266 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 950 time to evaluate : 9.627 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7090 (pm20) cc_final: 0.6715 (pm20) REVERT: U 155 LEU cc_start: 0.9194 (tt) cc_final: 0.8826 (mt) REVERT: U 266 GLN cc_start: 0.9260 (tt0) cc_final: 0.8856 (mp10) REVERT: U 501 LEU cc_start: 0.8750 (OUTLIER) cc_final: 0.8429 (pp) REVERT: U 520 MET cc_start: 0.8872 (tpp) cc_final: 0.8409 (tpp) REVERT: U 654 MET cc_start: 0.9035 (tpt) cc_final: 0.8616 (tpp) REVERT: U 675 MET cc_start: 0.8799 (mmm) cc_final: 0.8484 (ttm) REVERT: U 794 ASP cc_start: 0.7101 (OUTLIER) cc_final: 0.6851 (m-30) REVERT: V 332 LEU cc_start: 0.8142 (tp) cc_final: 0.7897 (tt) REVERT: V 451 ILE cc_start: 0.8773 (mp) cc_final: 0.8517 (mt) REVERT: W 88 MET cc_start: 0.6529 (OUTLIER) cc_final: 0.4878 (tpt) REVERT: W 89 LEU cc_start: 0.6537 (OUTLIER) cc_final: 0.5846 (tp) REVERT: W 231 ILE cc_start: 0.9341 (OUTLIER) cc_final: 0.9098 (mm) REVERT: Y 54 TYR cc_start: 0.8329 (m-80) cc_final: 0.7832 (m-10) REVERT: Y 104 MET cc_start: 0.5759 (tpp) cc_final: 0.5228 (tpp) REVERT: Y 188 CYS cc_start: 0.9042 (m) cc_final: 0.7981 (t) REVERT: Y 196 GLN cc_start: 0.9270 (mm110) cc_final: 0.8471 (tp-100) REVERT: Y 200 LEU cc_start: 0.8779 (mm) cc_final: 0.8073 (mm) REVERT: Y 273 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.8161 (pm20) REVERT: Z 69 PHE cc_start: 0.7103 (t80) cc_final: 0.6717 (t80) REVERT: Z 78 MET cc_start: 0.9192 (mmm) cc_final: 0.8840 (tpp) REVERT: Z 131 LEU cc_start: 0.8114 (tp) cc_final: 0.7815 (tp) REVERT: Z 204 LYS cc_start: 0.8282 (mptt) cc_final: 0.7651 (mtmt) REVERT: Z 207 ASP cc_start: 0.8627 (t70) cc_final: 0.8361 (t0) REVERT: Z 231 GLN cc_start: 0.8167 (OUTLIER) cc_final: 0.7907 (mt0) REVERT: a 109 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7933 (mm-30) REVERT: a 261 LEU cc_start: 0.7608 (OUTLIER) cc_final: 0.6936 (mp) REVERT: a 363 MET cc_start: 0.8212 (tpp) cc_final: 0.7918 (tmm) REVERT: b 48 ASN cc_start: 0.6475 (OUTLIER) cc_final: 0.6017 (p0) REVERT: b 59 GLU cc_start: 0.6189 (OUTLIER) cc_final: 0.5886 (mp0) REVERT: b 99 HIS cc_start: 0.6673 (m90) cc_final: 0.6295 (m90) REVERT: b 107 MET cc_start: 0.5801 (mmt) cc_final: 0.5518 (mmt) REVERT: c 57 MET cc_start: 0.8994 (mtt) cc_final: 0.8668 (mtm) REVERT: c 75 MET cc_start: 0.8455 (ttt) cc_final: 0.7763 (tmm) REVERT: c 225 TRP cc_start: 0.6911 (t60) cc_final: 0.6225 (t60) REVERT: c 303 MET cc_start: 0.8766 (ttp) cc_final: 0.8528 (ttp) REVERT: d 125 LYS cc_start: 0.9167 (mmtt) cc_final: 0.8614 (mmtt) REVERT: d 201 ASN cc_start: 0.5241 (OUTLIER) cc_final: 0.5010 (p0) REVERT: f 209 MET cc_start: 0.0864 (mpp) cc_final: -0.2022 (mmm) REVERT: f 239 TYR cc_start: 0.4344 (OUTLIER) cc_final: 0.3484 (t80) REVERT: f 294 MET cc_start: 0.1563 (ppp) cc_final: 0.0745 (ptm) REVERT: f 298 LEU cc_start: 0.4426 (OUTLIER) cc_final: 0.4113 (pp) REVERT: f 321 MET cc_start: 0.2227 (tpp) cc_final: 0.1974 (tpp) REVERT: f 357 ARG cc_start: 0.3592 (tpm170) cc_final: 0.3363 (ttt180) REVERT: f 729 MET cc_start: -0.0397 (mmp) cc_final: -0.0889 (mmm) REVERT: f 787 LEU cc_start: 0.1954 (OUTLIER) cc_final: 0.0601 (pt) REVERT: f 840 LEU cc_start: 0.1183 (OUTLIER) cc_final: 0.0795 (mt) REVERT: A 70 THR cc_start: 0.4910 (t) cc_final: 0.4556 (t) REVERT: A 123 VAL cc_start: 0.8495 (m) cc_final: 0.8291 (m) REVERT: A 164 MET cc_start: 0.8844 (mtm) cc_final: 0.8466 (mtm) REVERT: A 176 ASP cc_start: 0.8968 (m-30) cc_final: 0.8524 (t0) REVERT: A 259 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8371 (tp30) REVERT: A 307 ASP cc_start: 0.7381 (t0) cc_final: 0.6788 (t70) REVERT: A 310 ASP cc_start: 0.8599 (m-30) cc_final: 0.8332 (t0) REVERT: A 312 ARG cc_start: 0.7925 (OUTLIER) cc_final: 0.6679 (pmt100) REVERT: A 319 MET cc_start: 0.8407 (mtm) cc_final: 0.7979 (mtm) REVERT: A 394 MET cc_start: 0.8892 (ttm) cc_final: 0.8678 (ttm) REVERT: A 411 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8763 (tp30) REVERT: B 334 ILE cc_start: 0.9328 (tp) cc_final: 0.9119 (tt) REVERT: B 412 MET cc_start: 0.8741 (tpp) cc_final: 0.8243 (tpp) REVERT: B 425 ASN cc_start: 0.8611 (t0) cc_final: 0.7982 (m110) REVERT: C 80 MET cc_start: 0.6831 (pmm) cc_final: 0.6622 (pmm) REVERT: C 139 MET cc_start: 0.8842 (mmp) cc_final: 0.8622 (mmp) REVERT: C 273 MET cc_start: 0.7864 (mtp) cc_final: 0.7451 (mtp) REVERT: C 335 LYS cc_start: 0.8520 (pmtt) cc_final: 0.8267 (ptmm) REVERT: D 41 TYR cc_start: 0.8366 (t80) cc_final: 0.8152 (t80) REVERT: D 123 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8902 (tt) REVERT: D 154 LEU cc_start: 0.8448 (pp) cc_final: 0.8236 (tp) REVERT: D 270 ILE cc_start: 0.8917 (mm) cc_final: 0.8587 (pt) REVERT: D 284 GLU cc_start: 0.9289 (tp30) cc_final: 0.8972 (tp30) REVERT: D 318 ASP cc_start: 0.8420 (t0) cc_final: 0.7979 (t0) REVERT: E 108 MET cc_start: 0.9025 (mmt) cc_final: 0.8525 (mmm) REVERT: E 122 MET cc_start: 0.9304 (mtp) cc_final: 0.9050 (mtm) REVERT: E 233 ASP cc_start: 0.9122 (t0) cc_final: 0.8059 (p0) REVERT: E 368 MET cc_start: 0.8480 (mmt) cc_final: 0.8252 (mmt) REVERT: E 387 LYS cc_start: 0.9040 (mmmt) cc_final: 0.8702 (mmmt) REVERT: F 206 MET cc_start: 0.8402 (tmm) cc_final: 0.7876 (tmm) REVERT: F 212 PHE cc_start: 0.9018 (m-80) cc_final: 0.8547 (m-80) REVERT: G 58 ASP cc_start: 0.8261 (m-30) cc_final: 0.7406 (p0) REVERT: G 138 MET cc_start: 0.7931 (tpt) cc_final: 0.7466 (tpt) REVERT: H 44 VAL cc_start: 0.8719 (OUTLIER) cc_final: 0.8432 (t) REVERT: H 49 GLU cc_start: 0.8574 (tm-30) cc_final: 0.8071 (tm-30) REVERT: H 150 ASP cc_start: 0.8987 (t0) cc_final: 0.8680 (t0) REVERT: H 203 MET cc_start: 0.8315 (ttm) cc_final: 0.7301 (mmt) REVERT: I 41 ASP cc_start: 0.8280 (p0) cc_final: 0.7776 (p0) REVERT: I 63 GLU cc_start: 0.8423 (tp30) cc_final: 0.8219 (tp30) REVERT: I 89 GLU cc_start: 0.8928 (tm-30) cc_final: 0.8662 (tm-30) REVERT: I 180 LYS cc_start: 0.8499 (mmtm) cc_final: 0.8213 (mmtm) REVERT: J 70 CYS cc_start: 0.8233 (m) cc_final: 0.7629 (m) REVERT: J 118 TYR cc_start: 0.8715 (OUTLIER) cc_final: 0.8371 (t80) REVERT: J 147 THR cc_start: 0.8944 (m) cc_final: 0.8707 (p) REVERT: K 32 LYS cc_start: 0.8808 (mmmm) cc_final: 0.8557 (mtmt) REVERT: L 61 LYS cc_start: 0.7630 (pttp) cc_final: 0.7228 (mmtm) REVERT: L 94 ASP cc_start: 0.8491 (p0) cc_final: 0.7959 (p0) REVERT: L 103 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8281 (tm) REVERT: L 197 GLU cc_start: 0.9183 (tp30) cc_final: 0.8382 (tp30) REVERT: L 227 ASP cc_start: 0.9163 (OUTLIER) cc_final: 0.8847 (p0) REVERT: M 184 MET cc_start: 0.9013 (mtt) cc_final: 0.8624 (mtt) REVERT: M 186 CYS cc_start: 0.8828 (p) cc_final: 0.8448 (m) REVERT: M 188 ASP cc_start: 0.9072 (m-30) cc_final: 0.8497 (t70) REVERT: N 39 ASP cc_start: 0.9088 (m-30) cc_final: 0.8433 (t70) REVERT: N 89 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8646 (ttp80) REVERT: N 119 MET cc_start: 0.8842 (ptm) cc_final: 0.8559 (ptm) REVERT: N 120 MET cc_start: 0.8527 (ttp) cc_final: 0.7745 (ttp) REVERT: N 142 THR cc_start: 0.8365 (OUTLIER) cc_final: 0.8102 (p) REVERT: O 64 GLU cc_start: 0.8639 (tt0) cc_final: 0.8295 (tm-30) REVERT: O 82 MET cc_start: 0.8206 (mtp) cc_final: 0.7985 (mtp) REVERT: P 4 MET cc_start: 0.9001 (mmm) cc_final: 0.8783 (mtt) REVERT: P 85 TYR cc_start: 0.8419 (OUTLIER) cc_final: 0.8061 (m-80) REVERT: P 134 ASP cc_start: 0.8916 (m-30) cc_final: 0.8509 (p0) REVERT: P 144 GLU cc_start: 0.7905 (mp0) cc_final: 0.7437 (mt-10) REVERT: P 191 GLU cc_start: 0.8266 (pt0) cc_final: 0.7368 (pm20) REVERT: P 204 MET cc_start: 0.8310 (tpt) cc_final: 0.7907 (tpt) REVERT: Q 38 MET cc_start: 0.9089 (mmm) cc_final: 0.8657 (mmt) REVERT: Q 40 GLU cc_start: 0.8704 (mm-30) cc_final: 0.7924 (pp20) REVERT: Q 165 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8499 (mt-10) REVERT: Q 166 GLU cc_start: 0.9148 (tm-30) cc_final: 0.8869 (tm-30) REVERT: R 26 ILE cc_start: 0.8880 (mt) cc_final: 0.8581 (mt) REVERT: S 83 MET cc_start: 0.8785 (mmm) cc_final: 0.8460 (mmt) REVERT: T 5 MET cc_start: 0.9023 (mmm) cc_final: 0.8681 (mmm) REVERT: T 26 MET cc_start: 0.8524 (mtp) cc_final: 0.8165 (mtm) REVERT: T 38 ASN cc_start: 0.8888 (t0) cc_final: 0.8243 (p0) REVERT: T 43 MET cc_start: 0.8532 (ttp) cc_final: 0.8142 (tmm) REVERT: T 49 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8604 (m) REVERT: T 50 MET cc_start: 0.8779 (ptm) cc_final: 0.8342 (ptp) REVERT: T 103 MET cc_start: 0.9297 (mmm) cc_final: 0.8454 (tpp) REVERT: T 110 MET cc_start: 0.8180 (mmm) cc_final: 0.7740 (mmm) REVERT: g 62 ASP cc_start: 0.8639 (t0) cc_final: 0.8188 (t70) REVERT: g 73 THR cc_start: 0.9190 (OUTLIER) cc_final: 0.8827 (p) REVERT: g 88 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8334 (mtm-85) REVERT: g 131 MET cc_start: 0.9289 (mtm) cc_final: 0.8893 (ptp) REVERT: g 179 LEU cc_start: 0.9277 (mt) cc_final: 0.9010 (mt) REVERT: g 236 ASP cc_start: 0.9471 (t70) cc_final: 0.9250 (t70) REVERT: h 21 GLN cc_start: 0.8427 (mm-40) cc_final: 0.7873 (mp10) REVERT: h 58 ASP cc_start: 0.8046 (t0) cc_final: 0.7648 (t0) REVERT: h 64 LYS cc_start: 0.8524 (mmtp) cc_final: 0.8102 (mmmm) REVERT: h 79 MET cc_start: 0.6591 (ptp) cc_final: 0.5550 (tpt) REVERT: h 121 TYR cc_start: 0.7059 (t80) cc_final: 0.6500 (t80) REVERT: h 146 LEU cc_start: 0.9064 (tp) cc_final: 0.8388 (tt) REVERT: h 181 ASP cc_start: 0.9038 (m-30) cc_final: 0.8049 (p0) REVERT: i 6 ASP cc_start: 0.8629 (t0) cc_final: 0.8252 (t0) REVERT: i 41 ASP cc_start: 0.8917 (p0) cc_final: 0.8493 (t0) REVERT: i 48 GLU cc_start: 0.8255 (tt0) cc_final: 0.7793 (tp30) REVERT: i 70 GLU cc_start: 0.9110 (OUTLIER) cc_final: 0.8008 (pp20) REVERT: i 82 ASP cc_start: 0.9169 (OUTLIER) cc_final: 0.8790 (t0) REVERT: i 89 GLU cc_start: 0.9168 (tp30) cc_final: 0.8573 (tp30) REVERT: i 93 ILE cc_start: 0.9057 (mt) cc_final: 0.8459 (mm) REVERT: i 103 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8547 (mt-10) REVERT: i 108 GLU cc_start: 0.8672 (tt0) cc_final: 0.7946 (tp30) REVERT: i 174 MET cc_start: 0.8876 (ptt) cc_final: 0.8432 (ppp) REVERT: j 28 LYS cc_start: 0.7543 (pptt) cc_final: 0.7023 (pptt) REVERT: k 95 GLU cc_start: 0.8651 (tm-30) cc_final: 0.8226 (tm-30) REVERT: k 165 CYS cc_start: 0.8304 (m) cc_final: 0.6998 (t) REVERT: k 189 MET cc_start: 0.7020 (mmm) cc_final: 0.6744 (mmm) REVERT: l 46 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8421 (pp) REVERT: l 91 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8457 (mm-30) REVERT: l 103 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8898 (tm) REVERT: l 152 ASN cc_start: 0.8365 (t0) cc_final: 0.7658 (p0) REVERT: l 180 MET cc_start: 0.8630 (mmm) cc_final: 0.8404 (mmp) REVERT: m 47 PHE cc_start: 0.8865 (m-80) cc_final: 0.8473 (m-80) REVERT: m 67 PHE cc_start: 0.8664 (m-10) cc_final: 0.8014 (m-10) REVERT: m 117 MET cc_start: 0.9175 (tpp) cc_final: 0.8846 (mmm) REVERT: m 150 MET cc_start: 0.8125 (tmm) cc_final: 0.7316 (tmm) REVERT: m 170 GLN cc_start: 0.9014 (mp10) cc_final: 0.8629 (pp30) REVERT: m 184 MET cc_start: 0.8691 (mtp) cc_final: 0.8452 (mtt) REVERT: m 186 CYS cc_start: 0.8898 (p) cc_final: 0.8427 (m) REVERT: n 85 GLU cc_start: 0.8749 (tm-30) cc_final: 0.8368 (tm-30) REVERT: n 95 MET cc_start: 0.8383 (mmm) cc_final: 0.8095 (mmm) REVERT: n 98 ILE cc_start: 0.9204 (mm) cc_final: 0.8661 (mm) REVERT: n 147 MET cc_start: 0.6900 (mmp) cc_final: 0.6691 (mmp) REVERT: o 22 GLU cc_start: 0.8285 (tp30) cc_final: 0.7663 (tm-30) REVERT: o 54 MET cc_start: 0.8887 (mmm) cc_final: 0.8250 (mmm) REVERT: o 86 MET cc_start: 0.8854 (tmm) cc_final: 0.8399 (tmm) REVERT: p 34 MET cc_start: 0.8350 (tmm) cc_final: 0.7519 (tmm) REVERT: p 89 SER cc_start: 0.9101 (m) cc_final: 0.8872 (t) REVERT: p 106 GLU cc_start: 0.8666 (mt-10) cc_final: 0.7994 (mp0) REVERT: q 38 MET cc_start: 0.8783 (mpp) cc_final: 0.8157 (mmm) REVERT: q 49 GLU cc_start: 0.7783 (mp0) cc_final: 0.7326 (mp0) REVERT: q 58 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8416 (mp0) REVERT: q 165 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8329 (mt-10) REVERT: r 67 GLU cc_start: 0.9102 (tt0) cc_final: 0.8736 (tm-30) REVERT: r 105 ASP cc_start: 0.8313 (t0) cc_final: 0.8045 (t0) REVERT: s 69 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8189 (mt-10) REVERT: s 74 MET cc_start: 0.9218 (mmm) cc_final: 0.9005 (mtm) REVERT: s 144 MET cc_start: 0.9168 (mtm) cc_final: 0.8588 (mpp) REVERT: t 5 MET cc_start: 0.8445 (mmt) cc_final: 0.8225 (tpp) REVERT: t 70 MET cc_start: 0.9039 (ttm) cc_final: 0.8837 (ttm) REVERT: t 96 MET cc_start: 0.8839 (tpp) cc_final: 0.8541 (tpp) REVERT: t 103 MET cc_start: 0.8910 (tpp) cc_final: 0.8455 (mmm) REVERT: t 160 LEU cc_start: 0.8845 (mt) cc_final: 0.8429 (tp) outliers start: 316 outliers final: 222 residues processed: 1210 average time/residue: 0.8880 time to fit residues: 1926.9025 Evaluate side-chains 1154 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 901 time to evaluate : 9.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 333 MET Chi-restraints excluded: chain U residue 346 ASN Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 465 LEU Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 694 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 794 ASP Chi-restraints excluded: chain V residue 109 ASN Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 103 THR Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 262 ASN Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 106 ILE Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 175 LEU Chi-restraints excluded: chain Z residue 192 THR Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain Z residue 242 LEU Chi-restraints excluded: chain a residue 39 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain a residue 291 LEU Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain b residue 169 HIS Chi-restraints excluded: chain c residue 30 GLN Chi-restraints excluded: chain c residue 33 ILE Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 50 LEU Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 347 ASP Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 280 SER Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 363 CYS Chi-restraints excluded: chain C residue 365 GLU Chi-restraints excluded: chain C residue 390 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 258 MET Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 38 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 16 SER Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 111 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 139 ASP Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 21 THR Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 22 ILE Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 47 ASN Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 10 ASP Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 88 ARG Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 186 ASP Chi-restraints excluded: chain h residue 222 THR Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 107 MET Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 68 ILE Chi-restraints excluded: chain n residue 86 MET Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1154 optimal weight: 20.0000 chunk 1216 optimal weight: 7.9990 chunk 1109 optimal weight: 10.0000 chunk 1182 optimal weight: 5.9990 chunk 1215 optimal weight: 8.9990 chunk 711 optimal weight: 3.9990 chunk 515 optimal weight: 4.9990 chunk 928 optimal weight: 1.9990 chunk 363 optimal weight: 8.9990 chunk 1068 optimal weight: 0.7980 chunk 1118 optimal weight: 0.4980 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 346 ASN U 754 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 292 GLN X 296 ASN Y 381 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 GLN Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 267 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 110 ASN E 262 ASN ** H 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6377 moved from start: 0.5494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 105500 Z= 0.211 Angle : 0.674 15.981 142729 Z= 0.337 Chirality : 0.044 0.226 16245 Planarity : 0.004 0.102 18459 Dihedral : 6.295 131.647 14726 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 14.35 Ramachandran Plot: Outliers : 0.06 % Allowed : 7.94 % Favored : 92.00 % Rotamer: Outliers : 2.55 % Allowed : 17.16 % Favored : 80.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % 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: -0.93 (0.07), residues: 13243 helix: 0.65 (0.07), residues: 6041 sheet: -0.50 (0.12), residues: 1926 loop : -2.19 (0.08), residues: 5276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP c 225 HIS 0.019 0.001 HIS C 90 PHE 0.031 0.001 PHE f 330 TYR 0.034 0.001 TYR L 24 ARG 0.010 0.000 ARG W 417 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1254 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 973 time to evaluate : 9.616 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7074 (pm20) cc_final: 0.6674 (pm20) REVERT: U 155 LEU cc_start: 0.9161 (tt) cc_final: 0.8805 (mt) REVERT: U 266 GLN cc_start: 0.9248 (tt0) cc_final: 0.8616 (mp10) REVERT: U 269 ARG cc_start: 0.8637 (ptt-90) cc_final: 0.7744 (tpt170) REVERT: U 501 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8444 (pp) REVERT: U 520 MET cc_start: 0.8828 (tpp) cc_final: 0.8325 (tpp) REVERT: U 654 MET cc_start: 0.9019 (tpt) cc_final: 0.8593 (tpp) REVERT: V 332 LEU cc_start: 0.8267 (tp) cc_final: 0.7853 (tt) REVERT: V 451 ILE cc_start: 0.8773 (mp) cc_final: 0.8534 (mt) REVERT: V 494 MET cc_start: 0.8972 (tmm) cc_final: 0.8189 (tpp) REVERT: W 88 MET cc_start: 0.6481 (OUTLIER) cc_final: 0.4783 (tpt) REVERT: W 89 LEU cc_start: 0.6529 (OUTLIER) cc_final: 0.5803 (tp) REVERT: W 231 ILE cc_start: 0.9301 (OUTLIER) cc_final: 0.9080 (mm) REVERT: Y 54 TYR cc_start: 0.8238 (m-80) cc_final: 0.7746 (m-10) REVERT: Y 98 SER cc_start: 0.7910 (OUTLIER) cc_final: 0.7677 (p) REVERT: Y 104 MET cc_start: 0.5767 (tpp) cc_final: 0.5280 (tpp) REVERT: Y 188 CYS cc_start: 0.8997 (m) cc_final: 0.7936 (t) REVERT: Y 196 GLN cc_start: 0.9279 (mm110) cc_final: 0.8631 (tp-100) REVERT: Y 273 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8137 (pm20) REVERT: Z 78 MET cc_start: 0.9167 (mmm) cc_final: 0.8872 (tpp) REVERT: Z 131 LEU cc_start: 0.8108 (tp) cc_final: 0.7804 (tp) REVERT: Z 204 LYS cc_start: 0.8287 (mptt) cc_final: 0.7647 (mttt) REVERT: Z 207 ASP cc_start: 0.8629 (t70) cc_final: 0.8341 (t0) REVERT: Z 231 GLN cc_start: 0.8125 (OUTLIER) cc_final: 0.7784 (mt0) REVERT: a 109 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8060 (mm-30) REVERT: a 261 LEU cc_start: 0.7504 (OUTLIER) cc_final: 0.6797 (mp) REVERT: a 363 MET cc_start: 0.8358 (tpp) cc_final: 0.8000 (tmm) REVERT: b 48 ASN cc_start: 0.6493 (OUTLIER) cc_final: 0.6046 (p0) REVERT: b 59 GLU cc_start: 0.6227 (OUTLIER) cc_final: 0.5905 (mp0) REVERT: b 169 HIS cc_start: 0.7217 (OUTLIER) cc_final: 0.6442 (p-80) REVERT: c 57 MET cc_start: 0.8967 (mtt) cc_final: 0.8546 (mtm) REVERT: c 75 MET cc_start: 0.8469 (ttt) cc_final: 0.7751 (tmm) REVERT: c 225 TRP cc_start: 0.6685 (t60) cc_final: 0.6140 (t60) REVERT: d 125 LYS cc_start: 0.9183 (mmtt) cc_final: 0.8607 (mmtt) REVERT: d 201 ASN cc_start: 0.5298 (OUTLIER) cc_final: 0.4967 (p0) REVERT: f 58 MET cc_start: 0.2857 (mmm) cc_final: -0.0009 (ttp) REVERT: f 298 LEU cc_start: 0.4406 (OUTLIER) cc_final: 0.4063 (pp) REVERT: f 407 MET cc_start: 0.3582 (mpp) cc_final: 0.3374 (mpp) REVERT: f 702 PRO cc_start: 0.2291 (Cg_exo) cc_final: 0.1934 (Cg_endo) REVERT: f 729 MET cc_start: -0.0142 (mmp) cc_final: -0.0618 (mmm) REVERT: f 787 LEU cc_start: 0.2011 (OUTLIER) cc_final: 0.0535 (pt) REVERT: f 840 LEU cc_start: 0.1392 (OUTLIER) cc_final: 0.1163 (mt) REVERT: A 164 MET cc_start: 0.8846 (mtm) cc_final: 0.8480 (mtm) REVERT: A 176 ASP cc_start: 0.8875 (m-30) cc_final: 0.8440 (t0) REVERT: A 259 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8338 (tp30) REVERT: A 307 ASP cc_start: 0.7321 (t0) cc_final: 0.6725 (t70) REVERT: A 319 MET cc_start: 0.8297 (mtm) cc_final: 0.7940 (mtm) REVERT: A 394 MET cc_start: 0.8886 (ttm) cc_final: 0.8684 (ttm) REVERT: A 411 GLU cc_start: 0.9204 (mt-10) cc_final: 0.8786 (tp30) REVERT: B 174 MET cc_start: 0.9007 (ptp) cc_final: 0.8802 (pmm) REVERT: B 334 ILE cc_start: 0.9315 (tp) cc_final: 0.9098 (tt) REVERT: B 412 MET cc_start: 0.8735 (tpp) cc_final: 0.8213 (tpp) REVERT: B 425 ASN cc_start: 0.8542 (t0) cc_final: 0.7911 (m110) REVERT: C 139 MET cc_start: 0.8837 (mmp) cc_final: 0.8627 (mmp) REVERT: C 273 MET cc_start: 0.7933 (mtp) cc_final: 0.7701 (mtp) REVERT: C 335 LYS cc_start: 0.8556 (pmtt) cc_final: 0.8338 (ptmm) REVERT: C 391 MET cc_start: 0.6994 (mmp) cc_final: 0.6732 (tpp) REVERT: D 123 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.8979 (tt) REVERT: D 153 MET cc_start: 0.8566 (ttt) cc_final: 0.8190 (ttp) REVERT: D 270 ILE cc_start: 0.8916 (mm) cc_final: 0.8606 (pt) REVERT: D 284 GLU cc_start: 0.9304 (tp30) cc_final: 0.8997 (tp30) REVERT: D 318 ASP cc_start: 0.8374 (t0) cc_final: 0.7947 (t0) REVERT: E 87 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8237 (tp) REVERT: E 102 MET cc_start: 0.7755 (mtm) cc_final: 0.7473 (mtp) REVERT: E 108 MET cc_start: 0.8999 (mmt) cc_final: 0.8695 (mmm) REVERT: E 122 MET cc_start: 0.9279 (mtp) cc_final: 0.9038 (mtm) REVERT: E 233 ASP cc_start: 0.9089 (t0) cc_final: 0.8042 (p0) REVERT: E 383 LYS cc_start: 0.7648 (mmtm) cc_final: 0.6678 (ttmt) REVERT: E 387 LYS cc_start: 0.9049 (mmmt) cc_final: 0.8718 (mmmt) REVERT: F 206 MET cc_start: 0.8429 (tmm) cc_final: 0.7912 (tmm) REVERT: F 212 PHE cc_start: 0.8934 (m-80) cc_final: 0.8539 (m-80) REVERT: G 34 GLN cc_start: 0.8154 (mm-40) cc_final: 0.7728 (mp10) REVERT: G 58 ASP cc_start: 0.8108 (m-30) cc_final: 0.7279 (p0) REVERT: G 113 MET cc_start: 0.8574 (mmt) cc_final: 0.7847 (mmm) REVERT: G 138 MET cc_start: 0.8047 (tpt) cc_final: 0.7744 (tpt) REVERT: H 44 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8434 (t) REVERT: H 49 GLU cc_start: 0.8571 (tm-30) cc_final: 0.8098 (tm-30) REVERT: H 150 ASP cc_start: 0.9006 (t0) cc_final: 0.8706 (t0) REVERT: H 203 MET cc_start: 0.8288 (ttm) cc_final: 0.7295 (mmt) REVERT: I 41 ASP cc_start: 0.8281 (p0) cc_final: 0.7730 (p0) REVERT: I 89 GLU cc_start: 0.8894 (tm-30) cc_final: 0.8615 (tm-30) REVERT: J 24 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8621 (mm-30) REVERT: J 56 GLU cc_start: 0.8912 (pm20) cc_final: 0.8539 (pm20) REVERT: J 70 CYS cc_start: 0.8249 (m) cc_final: 0.7727 (m) REVERT: J 105 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8321 (tm-30) REVERT: J 118 TYR cc_start: 0.8683 (OUTLIER) cc_final: 0.8371 (t80) REVERT: J 147 THR cc_start: 0.8900 (m) cc_final: 0.8676 (p) REVERT: K 20 ARG cc_start: 0.7994 (pmm-80) cc_final: 0.7481 (ptm160) REVERT: K 69 GLU cc_start: 0.8125 (pm20) cc_final: 0.7923 (tt0) REVERT: L 61 LYS cc_start: 0.7693 (pttp) cc_final: 0.7225 (mmtm) REVERT: L 94 ASP cc_start: 0.8451 (p0) cc_final: 0.7945 (p0) REVERT: L 103 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8276 (tm) REVERT: L 197 GLU cc_start: 0.9150 (tp30) cc_final: 0.8304 (tp30) REVERT: L 227 ASP cc_start: 0.9154 (OUTLIER) cc_final: 0.8843 (p0) REVERT: M 184 MET cc_start: 0.9060 (mtt) cc_final: 0.8789 (mtt) REVERT: M 186 CYS cc_start: 0.8855 (p) cc_final: 0.8505 (m) REVERT: M 188 ASP cc_start: 0.9060 (m-30) cc_final: 0.8466 (t70) REVERT: N 39 ASP cc_start: 0.9084 (m-30) cc_final: 0.8480 (t0) REVERT: N 89 ARG cc_start: 0.8851 (OUTLIER) cc_final: 0.8596 (ttp80) REVERT: N 119 MET cc_start: 0.8851 (ptm) cc_final: 0.8579 (ptm) REVERT: N 120 MET cc_start: 0.8514 (ttp) cc_final: 0.7828 (ttp) REVERT: N 142 THR cc_start: 0.8369 (OUTLIER) cc_final: 0.8101 (p) REVERT: O 64 GLU cc_start: 0.8603 (tt0) cc_final: 0.8271 (tm-30) REVERT: O 82 MET cc_start: 0.8215 (mtp) cc_final: 0.7918 (mtp) REVERT: P 4 MET cc_start: 0.8955 (mmm) cc_final: 0.8699 (mtt) REVERT: P 85 TYR cc_start: 0.8328 (OUTLIER) cc_final: 0.8001 (m-80) REVERT: P 106 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8421 (mt-10) REVERT: P 134 ASP cc_start: 0.8915 (m-30) cc_final: 0.8531 (p0) REVERT: P 144 GLU cc_start: 0.7849 (mp0) cc_final: 0.7373 (mt-10) REVERT: P 191 GLU cc_start: 0.8243 (pt0) cc_final: 0.7325 (pm20) REVERT: P 204 MET cc_start: 0.8317 (tpt) cc_final: 0.7906 (tpt) REVERT: Q 38 MET cc_start: 0.9147 (mmm) cc_final: 0.8716 (mmt) REVERT: Q 40 GLU cc_start: 0.8620 (mm-30) cc_final: 0.7657 (pp20) REVERT: Q 165 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8538 (mt-10) REVERT: Q 166 GLU cc_start: 0.9150 (tm-30) cc_final: 0.8852 (tm-30) REVERT: R 26 ILE cc_start: 0.8886 (mt) cc_final: 0.8585 (mt) REVERT: T 5 MET cc_start: 0.9009 (mmm) cc_final: 0.8716 (mmm) REVERT: T 26 MET cc_start: 0.8577 (mtp) cc_final: 0.7852 (mtt) REVERT: T 38 ASN cc_start: 0.8873 (t0) cc_final: 0.8069 (p0) REVERT: T 43 MET cc_start: 0.8381 (ttp) cc_final: 0.7987 (tmm) REVERT: T 49 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8719 (m) REVERT: T 50 MET cc_start: 0.8702 (ptm) cc_final: 0.8301 (ptp) REVERT: T 103 MET cc_start: 0.9307 (mmm) cc_final: 0.8537 (tpp) REVERT: T 110 MET cc_start: 0.8179 (mmm) cc_final: 0.7721 (mmm) REVERT: g 62 ASP cc_start: 0.8650 (t0) cc_final: 0.8175 (t70) REVERT: g 73 THR cc_start: 0.9209 (OUTLIER) cc_final: 0.8841 (p) REVERT: g 88 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8235 (mtm-85) REVERT: g 131 MET cc_start: 0.9366 (mtm) cc_final: 0.8943 (ptp) REVERT: g 179 LEU cc_start: 0.9283 (mt) cc_final: 0.9006 (mt) REVERT: g 236 ASP cc_start: 0.9488 (t70) cc_final: 0.9256 (t70) REVERT: h 21 GLN cc_start: 0.8396 (mm-40) cc_final: 0.7823 (mp10) REVERT: h 44 VAL cc_start: 0.8953 (t) cc_final: 0.8746 (t) REVERT: h 58 ASP cc_start: 0.7842 (t0) cc_final: 0.7450 (t0) REVERT: h 64 LYS cc_start: 0.8445 (mmtp) cc_final: 0.8024 (mmmm) REVERT: h 79 MET cc_start: 0.6523 (ptp) cc_final: 0.5548 (tpt) REVERT: h 121 TYR cc_start: 0.7131 (t80) cc_final: 0.6505 (t80) REVERT: h 146 LEU cc_start: 0.9045 (tp) cc_final: 0.8363 (tt) REVERT: h 181 ASP cc_start: 0.9023 (m-30) cc_final: 0.8043 (p0) REVERT: i 6 ASP cc_start: 0.8657 (t0) cc_final: 0.8258 (t0) REVERT: i 41 ASP cc_start: 0.8858 (p0) cc_final: 0.8415 (t0) REVERT: i 48 GLU cc_start: 0.8247 (tt0) cc_final: 0.7686 (tp30) REVERT: i 70 GLU cc_start: 0.9106 (OUTLIER) cc_final: 0.8002 (pp20) REVERT: i 82 ASP cc_start: 0.9171 (OUTLIER) cc_final: 0.8781 (t0) REVERT: i 89 GLU cc_start: 0.9158 (tp30) cc_final: 0.8555 (tp30) REVERT: i 93 ILE cc_start: 0.9014 (mt) cc_final: 0.8387 (mm) REVERT: i 103 GLU cc_start: 0.9176 (mm-30) cc_final: 0.8606 (mt-10) REVERT: i 108 GLU cc_start: 0.8614 (tt0) cc_final: 0.7897 (tp30) REVERT: i 174 MET cc_start: 0.8911 (ptt) cc_final: 0.8481 (ppp) REVERT: j 28 LYS cc_start: 0.7511 (pptt) cc_final: 0.7009 (pptt) REVERT: k 95 GLU cc_start: 0.8494 (tm-30) cc_final: 0.8082 (tm-30) REVERT: k 165 CYS cc_start: 0.8291 (m) cc_final: 0.6982 (t) REVERT: l 41 LYS cc_start: 0.9195 (mtmt) cc_final: 0.8782 (mtmt) REVERT: l 46 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8394 (pp) REVERT: l 91 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8464 (mm-30) REVERT: l 103 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8808 (tm) REVERT: l 152 ASN cc_start: 0.8362 (t0) cc_final: 0.7658 (p0) REVERT: l 180 MET cc_start: 0.8666 (mmm) cc_final: 0.8386 (mmp) REVERT: m 47 PHE cc_start: 0.8785 (m-80) cc_final: 0.8408 (m-80) REVERT: m 67 PHE cc_start: 0.8658 (m-10) cc_final: 0.7999 (m-10) REVERT: m 117 MET cc_start: 0.9117 (tpp) cc_final: 0.8798 (mmm) REVERT: m 150 MET cc_start: 0.8111 (tmm) cc_final: 0.7144 (tmm) REVERT: m 170 GLN cc_start: 0.9021 (mp10) cc_final: 0.8628 (pp30) REVERT: m 184 MET cc_start: 0.8699 (mtp) cc_final: 0.8435 (mtt) REVERT: m 186 CYS cc_start: 0.8897 (p) cc_final: 0.8454 (m) REVERT: n 85 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8401 (tm-30) REVERT: n 95 MET cc_start: 0.8360 (mmm) cc_final: 0.8066 (mmm) REVERT: n 98 ILE cc_start: 0.9191 (mm) cc_final: 0.8913 (mt) REVERT: n 147 MET cc_start: 0.7003 (mmp) cc_final: 0.6792 (mmp) REVERT: o 22 GLU cc_start: 0.8239 (tp30) cc_final: 0.7611 (tm-30) REVERT: o 54 MET cc_start: 0.8869 (mmm) cc_final: 0.8230 (mmm) REVERT: o 86 MET cc_start: 0.8843 (tmm) cc_final: 0.8417 (tmm) REVERT: o 135 MET cc_start: 0.8688 (tpp) cc_final: 0.8069 (tpp) REVERT: p 34 MET cc_start: 0.8327 (tmm) cc_final: 0.7435 (tmm) REVERT: p 89 SER cc_start: 0.9109 (m) cc_final: 0.8872 (t) REVERT: p 106 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8004 (mp0) REVERT: p 146 MET cc_start: 0.8542 (mtm) cc_final: 0.8310 (mtm) REVERT: q 38 MET cc_start: 0.8816 (mpp) cc_final: 0.8084 (mmm) REVERT: q 49 GLU cc_start: 0.7829 (mp0) cc_final: 0.7328 (mp0) REVERT: r 67 GLU cc_start: 0.9075 (tt0) cc_final: 0.8720 (tm-30) REVERT: r 105 ASP cc_start: 0.8357 (t0) cc_final: 0.8079 (t0) REVERT: s 69 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8177 (mt-10) REVERT: s 144 MET cc_start: 0.9195 (mtm) cc_final: 0.8635 (mpp) REVERT: t 5 MET cc_start: 0.8441 (mmt) cc_final: 0.8225 (tpp) REVERT: t 70 MET cc_start: 0.9026 (ttm) cc_final: 0.8733 (ttm) REVERT: t 96 MET cc_start: 0.8823 (tpp) cc_final: 0.8534 (tpp) REVERT: t 103 MET cc_start: 0.8888 (tpp) cc_final: 0.8399 (mmm) REVERT: t 160 LEU cc_start: 0.8845 (mt) cc_final: 0.8440 (tp) REVERT: t 180 ASP cc_start: 0.7810 (t0) cc_final: 0.7415 (t0) outliers start: 281 outliers final: 201 residues processed: 1200 average time/residue: 0.8817 time to fit residues: 1896.1943 Evaluate side-chains 1151 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 919 time to evaluate : 9.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 333 MET Chi-restraints excluded: chain U residue 346 ASN Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 467 ASN Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 694 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 103 THR Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 262 ASN Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 98 SER Chi-restraints excluded: chain Y residue 186 LEU Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 175 LEU Chi-restraints excluded: chain Z residue 192 THR Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain Z residue 242 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain a residue 291 LEU Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain b residue 169 HIS Chi-restraints excluded: chain c residue 33 ILE Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 50 LEU Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 287 ASP Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 280 SER Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 49 ARG Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 365 GLU Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 85 ILE Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 MET Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 38 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 16 SER Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 64 LYS Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 111 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 35 ILE Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 47 ASN Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 88 ARG Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 222 THR Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 225 ILE Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 107 MET Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 68 ILE Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 124 LEU Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1178 optimal weight: 4.9990 chunk 776 optimal weight: 0.9980 chunk 1250 optimal weight: 0.9990 chunk 763 optimal weight: 6.9990 chunk 593 optimal weight: 1.9990 chunk 869 optimal weight: 6.9990 chunk 1312 optimal weight: 5.9990 chunk 1207 optimal weight: 2.9990 chunk 1044 optimal weight: 4.9990 chunk 108 optimal weight: 7.9990 chunk 807 optimal weight: 0.9980 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 346 ASN U 754 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN Y 136 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 102 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6362 moved from start: 0.5600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 105500 Z= 0.181 Angle : 0.669 15.631 142729 Z= 0.332 Chirality : 0.043 0.239 16245 Planarity : 0.004 0.100 18459 Dihedral : 6.182 133.270 14726 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 13.65 Ramachandran Plot: Outliers : 0.06 % Allowed : 7.76 % Favored : 92.18 % Rotamer: Outliers : 2.36 % Allowed : 17.33 % Favored : 80.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.82 (0.07), residues: 13243 helix: 0.74 (0.07), residues: 6048 sheet: -0.42 (0.12), residues: 1926 loop : -2.14 (0.09), residues: 5269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.001 TRP c 225 HIS 0.019 0.001 HIS b 99 PHE 0.030 0.001 PHE Z 69 TYR 0.032 0.001 TYR g 96 ARG 0.006 0.000 ARG A 258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1245 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 985 time to evaluate : 9.593 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 40 GLU cc_start: 0.7236 (pm20) cc_final: 0.6859 (pm20) REVERT: U 155 LEU cc_start: 0.9198 (tt) cc_final: 0.8845 (mt) REVERT: U 266 GLN cc_start: 0.9233 (tt0) cc_final: 0.8616 (mp10) REVERT: U 269 ARG cc_start: 0.8593 (ptt-90) cc_final: 0.7743 (tpt170) REVERT: U 501 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8458 (pp) REVERT: U 520 MET cc_start: 0.8614 (tpp) cc_final: 0.8112 (tpp) REVERT: U 654 MET cc_start: 0.9031 (tpt) cc_final: 0.8582 (tpp) REVERT: V 451 ILE cc_start: 0.8821 (mp) cc_final: 0.8598 (mt) REVERT: V 494 MET cc_start: 0.8931 (tmm) cc_final: 0.8149 (tpp) REVERT: W 88 MET cc_start: 0.6427 (OUTLIER) cc_final: 0.4751 (tpt) REVERT: W 89 LEU cc_start: 0.6469 (OUTLIER) cc_final: 0.5720 (tp) REVERT: W 231 ILE cc_start: 0.9265 (OUTLIER) cc_final: 0.9034 (mm) REVERT: W 267 LEU cc_start: 0.8309 (mm) cc_final: 0.7810 (mm) REVERT: Y 104 MET cc_start: 0.5541 (tpp) cc_final: 0.5234 (tpp) REVERT: Y 126 LYS cc_start: 0.9318 (mmmt) cc_final: 0.9006 (pptt) REVERT: Y 188 CYS cc_start: 0.8960 (m) cc_final: 0.7897 (t) REVERT: Y 196 GLN cc_start: 0.9287 (mm110) cc_final: 0.8610 (tp-100) REVERT: Y 273 GLN cc_start: 0.8313 (OUTLIER) cc_final: 0.7952 (pm20) REVERT: Z 78 MET cc_start: 0.9168 (mmm) cc_final: 0.8887 (tpp) REVERT: Z 131 LEU cc_start: 0.8092 (tp) cc_final: 0.7790 (tp) REVERT: Z 143 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.8080 (pm20) REVERT: Z 204 LYS cc_start: 0.8278 (mptt) cc_final: 0.7646 (mttt) REVERT: Z 207 ASP cc_start: 0.8627 (t70) cc_final: 0.8345 (t0) REVERT: Z 228 TYR cc_start: 0.8818 (m-10) cc_final: 0.8280 (m-80) REVERT: Z 231 GLN cc_start: 0.7961 (OUTLIER) cc_final: 0.7720 (mt0) REVERT: a 109 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8197 (mm-30) REVERT: a 261 LEU cc_start: 0.7522 (OUTLIER) cc_final: 0.6810 (mp) REVERT: a 363 MET cc_start: 0.8348 (tpp) cc_final: 0.7963 (tmm) REVERT: b 48 ASN cc_start: 0.6512 (OUTLIER) cc_final: 0.6043 (p0) REVERT: b 99 HIS cc_start: 0.6110 (m90) cc_final: 0.5746 (m90) REVERT: b 107 MET cc_start: 0.5658 (mmt) cc_final: 0.5364 (mmt) REVERT: b 169 HIS cc_start: 0.7273 (OUTLIER) cc_final: 0.6547 (p-80) REVERT: c 57 MET cc_start: 0.8957 (mtt) cc_final: 0.8721 (mtm) REVERT: c 75 MET cc_start: 0.8415 (ttt) cc_final: 0.7798 (tmm) REVERT: c 225 TRP cc_start: 0.6625 (t60) cc_final: 0.6156 (t60) REVERT: c 292 MET cc_start: 0.8945 (ttm) cc_final: 0.8722 (ttm) REVERT: d 125 LYS cc_start: 0.9201 (mmtt) cc_final: 0.8623 (mmtt) REVERT: d 201 ASN cc_start: 0.5384 (OUTLIER) cc_final: 0.5043 (p0) REVERT: f 58 MET cc_start: 0.2803 (mmm) cc_final: -0.0120 (ttp) REVERT: f 209 MET cc_start: 0.0716 (mpp) cc_final: -0.1892 (mmm) REVERT: f 275 MET cc_start: 0.4344 (mmt) cc_final: 0.4035 (mmt) REVERT: f 298 LEU cc_start: 0.4217 (OUTLIER) cc_final: 0.3952 (pp) REVERT: f 729 MET cc_start: -0.0245 (mmp) cc_final: -0.0724 (mmm) REVERT: f 787 LEU cc_start: 0.1962 (OUTLIER) cc_final: 0.0584 (pt) REVERT: A 164 MET cc_start: 0.8877 (mtm) cc_final: 0.8544 (mtm) REVERT: A 176 ASP cc_start: 0.8857 (m-30) cc_final: 0.8343 (t0) REVERT: A 259 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8334 (tp30) REVERT: A 307 ASP cc_start: 0.7263 (t0) cc_final: 0.6675 (t70) REVERT: A 312 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.6548 (pmt100) REVERT: A 319 MET cc_start: 0.8240 (mtm) cc_final: 0.7827 (mtm) REVERT: A 411 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8781 (tp30) REVERT: B 174 MET cc_start: 0.9075 (ptp) cc_final: 0.8810 (pmm) REVERT: B 316 LEU cc_start: 0.8818 (mm) cc_final: 0.8494 (mm) REVERT: B 334 ILE cc_start: 0.9258 (tp) cc_final: 0.9031 (tt) REVERT: B 412 MET cc_start: 0.8719 (tpp) cc_final: 0.8238 (tpp) REVERT: B 425 ASN cc_start: 0.8501 (t0) cc_final: 0.7912 (m110) REVERT: C 384 GLU cc_start: 0.8654 (tp30) cc_final: 0.8415 (tp30) REVERT: C 391 MET cc_start: 0.6899 (mmp) cc_final: 0.6678 (tpp) REVERT: D 123 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.8963 (tt) REVERT: D 127 ASN cc_start: 0.8486 (OUTLIER) cc_final: 0.8116 (t0) REVERT: D 153 MET cc_start: 0.8442 (ttt) cc_final: 0.8103 (ttp) REVERT: D 246 MET cc_start: 0.9015 (mtp) cc_final: 0.8617 (mtt) REVERT: D 270 ILE cc_start: 0.8905 (mm) cc_final: 0.8596 (pt) REVERT: D 284 GLU cc_start: 0.9305 (tp30) cc_final: 0.9015 (tp30) REVERT: D 296 MET cc_start: 0.9413 (ttp) cc_final: 0.9114 (ttp) REVERT: D 318 ASP cc_start: 0.8419 (t0) cc_final: 0.8018 (t0) REVERT: E 87 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8166 (tp) REVERT: E 102 MET cc_start: 0.7812 (mtm) cc_final: 0.7540 (mtp) REVERT: E 108 MET cc_start: 0.8966 (mmt) cc_final: 0.8690 (mmm) REVERT: E 122 MET cc_start: 0.9268 (mtp) cc_final: 0.9064 (mtm) REVERT: E 198 VAL cc_start: 0.7983 (t) cc_final: 0.7154 (t) REVERT: E 233 ASP cc_start: 0.9078 (t0) cc_final: 0.8043 (p0) REVERT: E 383 LYS cc_start: 0.7622 (mmtm) cc_final: 0.6429 (ttmt) REVERT: E 387 LYS cc_start: 0.9040 (mmmt) cc_final: 0.8706 (mmmt) REVERT: F 206 MET cc_start: 0.8419 (tmm) cc_final: 0.7902 (tmm) REVERT: F 212 PHE cc_start: 0.8872 (m-80) cc_final: 0.8470 (m-80) REVERT: G 34 GLN cc_start: 0.8126 (mm-40) cc_final: 0.7674 (mp10) REVERT: G 58 ASP cc_start: 0.8170 (m-30) cc_final: 0.7357 (p0) REVERT: G 113 MET cc_start: 0.8538 (mmt) cc_final: 0.7792 (mmm) REVERT: G 138 MET cc_start: 0.8034 (tpt) cc_final: 0.7679 (tpt) REVERT: H 44 VAL cc_start: 0.8658 (OUTLIER) cc_final: 0.8331 (t) REVERT: H 49 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8084 (tm-30) REVERT: H 150 ASP cc_start: 0.9025 (t0) cc_final: 0.8702 (t0) REVERT: H 203 MET cc_start: 0.8192 (ttm) cc_final: 0.7185 (mmt) REVERT: I 41 ASP cc_start: 0.8326 (p0) cc_final: 0.7821 (p0) REVERT: I 89 GLU cc_start: 0.8876 (tm-30) cc_final: 0.8592 (tm-30) REVERT: J 24 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8603 (mm-30) REVERT: J 56 GLU cc_start: 0.8960 (pm20) cc_final: 0.8598 (pm20) REVERT: J 70 CYS cc_start: 0.8229 (m) cc_final: 0.7724 (m) REVERT: J 105 GLU cc_start: 0.8610 (tm-30) cc_final: 0.8300 (tm-30) REVERT: J 147 THR cc_start: 0.8872 (m) cc_final: 0.8651 (p) REVERT: K 20 ARG cc_start: 0.7909 (pmm-80) cc_final: 0.7438 (ptm160) REVERT: K 69 GLU cc_start: 0.8176 (pm20) cc_final: 0.7963 (tt0) REVERT: L 61 LYS cc_start: 0.7679 (pttp) cc_final: 0.7221 (mmtm) REVERT: L 94 ASP cc_start: 0.8232 (p0) cc_final: 0.7805 (p0) REVERT: L 103 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8302 (tm) REVERT: L 176 MET cc_start: 0.8798 (tpp) cc_final: 0.8409 (ttt) REVERT: L 197 GLU cc_start: 0.9152 (tp30) cc_final: 0.8305 (tp30) REVERT: M 184 MET cc_start: 0.9065 (mtt) cc_final: 0.8786 (mtt) REVERT: M 186 CYS cc_start: 0.8835 (p) cc_final: 0.8486 (m) REVERT: M 188 ASP cc_start: 0.9049 (m-30) cc_final: 0.8462 (t70) REVERT: N 39 ASP cc_start: 0.9057 (m-30) cc_final: 0.8506 (t0) REVERT: N 89 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.8566 (ttp80) REVERT: N 119 MET cc_start: 0.8839 (ptm) cc_final: 0.8576 (ptm) REVERT: N 120 MET cc_start: 0.8433 (ttp) cc_final: 0.7782 (ttp) REVERT: N 142 THR cc_start: 0.8373 (OUTLIER) cc_final: 0.8101 (p) REVERT: O 64 GLU cc_start: 0.8513 (tt0) cc_final: 0.8186 (tm-30) REVERT: O 82 MET cc_start: 0.8222 (mtp) cc_final: 0.7920 (mtp) REVERT: O 135 MET cc_start: 0.8964 (tpp) cc_final: 0.8375 (tpt) REVERT: P 85 TYR cc_start: 0.8250 (OUTLIER) cc_final: 0.7954 (m-80) REVERT: P 106 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8443 (mt-10) REVERT: P 144 GLU cc_start: 0.7834 (mp0) cc_final: 0.7375 (mt-10) REVERT: P 191 GLU cc_start: 0.8182 (pt0) cc_final: 0.7278 (pm20) REVERT: P 204 MET cc_start: 0.8261 (tpt) cc_final: 0.7827 (tpt) REVERT: Q 38 MET cc_start: 0.9150 (mmm) cc_final: 0.8739 (mmt) REVERT: Q 40 GLU cc_start: 0.8581 (mm-30) cc_final: 0.7578 (pp20) REVERT: Q 49 GLU cc_start: 0.7971 (pt0) cc_final: 0.7731 (pm20) REVERT: Q 165 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8533 (mt-10) REVERT: Q 166 GLU cc_start: 0.9166 (tm-30) cc_final: 0.8861 (tm-30) REVERT: R 26 ILE cc_start: 0.8855 (mt) cc_final: 0.8572 (mt) REVERT: T 5 MET cc_start: 0.9116 (mmm) cc_final: 0.8870 (mmm) REVERT: T 26 MET cc_start: 0.8545 (mtp) cc_final: 0.7865 (mtt) REVERT: T 38 ASN cc_start: 0.8824 (t0) cc_final: 0.8013 (p0) REVERT: T 43 MET cc_start: 0.8333 (ttp) cc_final: 0.7978 (tmm) REVERT: T 49 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8640 (m) REVERT: T 50 MET cc_start: 0.8630 (ptm) cc_final: 0.8212 (ptt) REVERT: T 103 MET cc_start: 0.9329 (mmm) cc_final: 0.8601 (tpp) REVERT: T 110 MET cc_start: 0.8170 (mmm) cc_final: 0.7703 (mmm) REVERT: g 62 ASP cc_start: 0.8677 (t0) cc_final: 0.8239 (t70) REVERT: g 73 THR cc_start: 0.9193 (OUTLIER) cc_final: 0.8826 (p) REVERT: g 88 ARG cc_start: 0.8652 (OUTLIER) cc_final: 0.8205 (mtm-85) REVERT: g 131 MET cc_start: 0.9349 (mtm) cc_final: 0.8947 (ptp) REVERT: g 179 LEU cc_start: 0.9285 (mt) cc_final: 0.9008 (mt) REVERT: g 236 ASP cc_start: 0.9479 (t70) cc_final: 0.9246 (t70) REVERT: h 21 GLN cc_start: 0.8403 (mm-40) cc_final: 0.7799 (mp10) REVERT: h 44 VAL cc_start: 0.9028 (t) cc_final: 0.8734 (t) REVERT: h 58 ASP cc_start: 0.7828 (t0) cc_final: 0.7429 (t0) REVERT: h 64 LYS cc_start: 0.8451 (mmtp) cc_final: 0.7956 (mmmm) REVERT: h 79 MET cc_start: 0.6467 (ptp) cc_final: 0.5530 (tpt) REVERT: h 121 TYR cc_start: 0.7028 (t80) cc_final: 0.6476 (t80) REVERT: h 181 ASP cc_start: 0.9013 (m-30) cc_final: 0.8028 (p0) REVERT: h 203 MET cc_start: 0.8651 (mmp) cc_final: 0.8409 (mmp) REVERT: i 6 ASP cc_start: 0.8712 (t0) cc_final: 0.8330 (t0) REVERT: i 41 ASP cc_start: 0.8852 (p0) cc_final: 0.8417 (t0) REVERT: i 48 GLU cc_start: 0.8241 (tt0) cc_final: 0.7653 (tp30) REVERT: i 70 GLU cc_start: 0.9120 (OUTLIER) cc_final: 0.8046 (pp20) REVERT: i 82 ASP cc_start: 0.9153 (OUTLIER) cc_final: 0.8761 (t0) REVERT: i 89 GLU cc_start: 0.9145 (tp30) cc_final: 0.8735 (tp30) REVERT: i 93 ILE cc_start: 0.8989 (mt) cc_final: 0.8582 (mm) REVERT: i 108 GLU cc_start: 0.8568 (tt0) cc_final: 0.7853 (tp30) REVERT: i 174 MET cc_start: 0.8911 (ptt) cc_final: 0.8508 (ppp) REVERT: j 28 LYS cc_start: 0.7676 (pptt) cc_final: 0.7174 (pptt) REVERT: k 95 GLU cc_start: 0.8490 (tm-30) cc_final: 0.8062 (tm-30) REVERT: k 165 CYS cc_start: 0.8278 (m) cc_final: 0.6923 (t) REVERT: l 46 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8371 (pp) REVERT: l 91 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8420 (mm-30) REVERT: l 103 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8712 (tm) REVERT: l 152 ASN cc_start: 0.8359 (t0) cc_final: 0.7654 (p0) REVERT: m 47 PHE cc_start: 0.8783 (m-80) cc_final: 0.8431 (m-80) REVERT: m 67 PHE cc_start: 0.8622 (m-10) cc_final: 0.7932 (m-10) REVERT: m 150 MET cc_start: 0.8082 (tmm) cc_final: 0.7112 (tmm) REVERT: m 170 GLN cc_start: 0.9027 (mp10) cc_final: 0.8638 (pp30) REVERT: m 184 MET cc_start: 0.8689 (mtp) cc_final: 0.8425 (mtt) REVERT: m 186 CYS cc_start: 0.8985 (p) cc_final: 0.8536 (m) REVERT: n 85 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8407 (tm-30) REVERT: n 95 MET cc_start: 0.8374 (mmm) cc_final: 0.8033 (mmm) REVERT: n 98 ILE cc_start: 0.9194 (mm) cc_final: 0.8938 (mt) REVERT: n 147 MET cc_start: 0.6905 (mmp) cc_final: 0.6694 (mmp) REVERT: o 22 GLU cc_start: 0.8246 (tp30) cc_final: 0.7614 (tm-30) REVERT: o 30 ASN cc_start: 0.9083 (t0) cc_final: 0.8862 (t0) REVERT: o 54 MET cc_start: 0.8913 (mmm) cc_final: 0.8392 (mmm) REVERT: o 86 MET cc_start: 0.8838 (tmm) cc_final: 0.8095 (tmm) REVERT: o 127 MET cc_start: 0.8021 (mmm) cc_final: 0.7575 (mtm) REVERT: o 157 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8418 (tp30) REVERT: p 89 SER cc_start: 0.9117 (m) cc_final: 0.8882 (t) REVERT: p 106 GLU cc_start: 0.8630 (mt-10) cc_final: 0.8004 (mp0) REVERT: p 146 MET cc_start: 0.8572 (mtm) cc_final: 0.8334 (mtm) REVERT: q 38 MET cc_start: 0.8960 (mpp) cc_final: 0.8283 (mmm) REVERT: q 49 GLU cc_start: 0.7871 (mp0) cc_final: 0.7355 (mp0) REVERT: r 67 GLU cc_start: 0.9019 (tt0) cc_final: 0.8733 (tm-30) REVERT: r 105 ASP cc_start: 0.8333 (t0) cc_final: 0.8073 (t0) REVERT: s 69 GLU cc_start: 0.8491 (mt-10) cc_final: 0.8118 (mt-10) REVERT: s 144 MET cc_start: 0.9188 (mtm) cc_final: 0.8625 (mpp) REVERT: t 70 MET cc_start: 0.9037 (ttm) cc_final: 0.8751 (ttm) REVERT: t 96 MET cc_start: 0.8812 (tpp) cc_final: 0.8528 (tpp) REVERT: t 103 MET cc_start: 0.8884 (tpp) cc_final: 0.8378 (mmm) REVERT: t 160 LEU cc_start: 0.8860 (mt) cc_final: 0.8447 (tp) REVERT: t 180 ASP cc_start: 0.7727 (t0) cc_final: 0.7325 (t0) outliers start: 260 outliers final: 193 residues processed: 1193 average time/residue: 0.8778 time to fit residues: 1883.8029 Evaluate side-chains 1166 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 944 time to evaluate : 9.565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 138 PHE Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain U residue 333 MET Chi-restraints excluded: chain U residue 346 ASN Chi-restraints excluded: chain U residue 425 THR Chi-restraints excluded: chain U residue 501 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 689 ILE Chi-restraints excluded: chain U residue 693 LEU Chi-restraints excluded: chain U residue 694 ILE Chi-restraints excluded: chain U residue 707 ASN Chi-restraints excluded: chain U residue 725 MET Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain V residue 263 LEU Chi-restraints excluded: chain V residue 270 LEU Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 231 ILE Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 450 GLU Chi-restraints excluded: chain X residue 56 LEU Chi-restraints excluded: chain X residue 77 LEU Chi-restraints excluded: chain X residue 103 THR Chi-restraints excluded: chain X residue 227 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 262 ASN Chi-restraints excluded: chain X residue 318 ILE Chi-restraints excluded: chain X residue 384 VAL Chi-restraints excluded: chain X residue 388 PHE Chi-restraints excluded: chain Y residue 70 LEU Chi-restraints excluded: chain Y residue 235 ASP Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 273 GLN Chi-restraints excluded: chain Y residue 275 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Y residue 376 LEU Chi-restraints excluded: chain Y residue 378 ASN Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 143 GLU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 175 LEU Chi-restraints excluded: chain Z residue 192 THR Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 231 GLN Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 261 LEU Chi-restraints excluded: chain a residue 291 LEU Chi-restraints excluded: chain b residue 38 HIS Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain b residue 78 VAL Chi-restraints excluded: chain b residue 169 HIS Chi-restraints excluded: chain c residue 33 ILE Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 212 LEU Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 50 LEU Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 201 ASN Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 98 PHE Chi-restraints excluded: chain f residue 217 LEU Chi-restraints excluded: chain f residue 283 THR Chi-restraints excluded: chain f residue 287 ASP Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 770 HIS Chi-restraints excluded: chain f residue 787 LEU Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 169 LYS Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain B residue 51 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 280 SER Chi-restraints excluded: chain B residue 358 GLU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 365 GLU Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 85 ILE Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 127 ASN Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 75 ASN Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 MET Chi-restraints excluded: chain E residue 347 CYS Chi-restraints excluded: chain E residue 382 SER Chi-restraints excluded: chain E residue 386 TYR Chi-restraints excluded: chain F residue 123 VAL Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 308 ARG Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 38 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 211 LYS Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 14 SER Chi-restraints excluded: chain H residue 16 SER Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 165 LYS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 53 LEU Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 76 CYS Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 89 ARG Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 43 CYS Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain P residue 73 LEU Chi-restraints excluded: chain P residue 85 TYR Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 158 MET Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 58 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 88 ARG Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 186 ASP Chi-restraints excluded: chain h residue 222 THR Chi-restraints excluded: chain i residue 44 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 GLU Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 107 CYS Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 114 GLN Chi-restraints excluded: chain k residue 202 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 161 ILE Chi-restraints excluded: chain l residue 189 LYS Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 136 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 86 MET Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 93 TYR Chi-restraints excluded: chain p residue 115 LYS Chi-restraints excluded: chain p residue 168 SER Chi-restraints excluded: chain p residue 172 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 132 HIS Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 154 ASP Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain s residue 179 PHE Chi-restraints excluded: chain t residue 7 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 50 MET Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 640 optimal weight: 4.9990 chunk 829 optimal weight: 5.9990 chunk 1112 optimal weight: 20.0000 chunk 320 optimal weight: 8.9990 chunk 963 optimal weight: 0.0370 chunk 154 optimal weight: 10.0000 chunk 290 optimal weight: 0.9990 chunk 1046 optimal weight: 5.9990 chunk 437 optimal weight: 8.9990 chunk 1074 optimal weight: 0.7980 chunk 132 optimal weight: 0.0870 overall best weight: 1.3840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 346 ASN U 754 HIS ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 792 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 352 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN E 262 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN T 47 ASN j 116 GLN ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.094248 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3379 r_free = 0.3379 target = 0.068092 restraints weight = 380409.022| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3425 r_free = 0.3425 target = 0.070039 restraints weight = 166878.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 70)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.071246 restraints weight = 94608.928| |-----------------------------------------------------------------------------| r_work (final): 0.3417 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3418 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3418 r_free = 0.3418 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3418 r_free = 0.3418 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 9 | |-----------------------------------------------------------------------------| r_final: 0.3418 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.5676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.128 105500 Z= 0.178 Angle : 0.669 15.303 142729 Z= 0.331 Chirality : 0.043 0.298 16245 Planarity : 0.004 0.101 18459 Dihedral : 6.069 134.041 14720 Min Nonbonded Distance : 1.930 Molprobity Statistics. All-atom Clashscore : 13.67 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.62 % Favored : 92.33 % Rotamer: Outliers : 2.13 % Allowed : 17.82 % Favored : 80.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.07), residues: 13243 helix: 0.79 (0.07), residues: 6030 sheet: -0.37 (0.12), residues: 1927 loop : -2.13 (0.08), residues: 5286 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP X 225 HIS 0.010 0.001 HIS V 214 PHE 0.044 0.001 PHE f 760 TYR 0.048 0.001 TYR g 96 ARG 0.013 0.000 ARG f 369 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33219.54 seconds wall clock time: 579 minutes 55.23 seconds (34795.23 seconds total)