Starting phenix.real_space_refine on Fri Feb 23 06:42:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msg_9219/02_2024/6msg_9219_updated.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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 13 5.49 5 Mg 3 5.21 5 S 603 5.16 5 C 65908 2.51 5 N 17952 2.21 5 O 19919 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 616": "NH1" <-> "NH2" Residue "V ARG 236": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 368": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 144": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 329": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "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 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 342": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Y ARG 379": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 196": "NH1" <-> "NH2" Residue "a ARG 226": "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 "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "e ARG 57": "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 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "B ARG 322": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 201": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 239": "NH1" <-> "NH2" Residue "C ARG 258": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ARG 274": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "D ARG 326": "NH1" <-> "NH2" Residue "D ARG 338": "NH1" <-> "NH2" Residue "E ARG 113": "NH1" <-> "NH2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E ARG 185": "NH1" <-> "NH2" Residue "E ARG 241": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 255": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 347": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "u ARG 42": "NH1" <-> "NH2" Residue "u ARG 72": "NH1" <-> "NH2" Residue "u ARG 74": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "H ARG 4": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "J PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "P PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "h ARG 4": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "j PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "p PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" 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: 104399 Number of models: 1 Model: "" Number of chains: 54 Chain: "U" Number of atoms: 6414 Number of conformers: 1 Conformer: "" Number of residues, atoms: 822, 6414 Classifications: {'peptide': 822} Link IDs: {'PTRANS': 31, 'TRANS': 790} Chain breaks: 2 Chain: "V" Number of atoms: 3852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 480, 3852 Classifications: {'peptide': 480} Link IDs: {'PTRANS': 22, 'TRANS': 457} Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 446} 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: {'CIS': 1, 'PTRANS': 10, 'TRANS': 368} 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: {'CIS': 1, 'PTRANS': 10, 'TRANS': 275} 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: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 33, 'TRANS': 851} Chain: "A" Number of atoms: 2767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 356, 2767 Classifications: {'peptide': 356} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PTRANS': 22, 'TRANS': 332} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "B" Number of atoms: 2691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2691 Classifications: {'peptide': 347} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 329} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "C" Number of atoms: 3105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3105 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 379} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 9 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: 3040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3040 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 3097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3097 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 19, 'TRANS': 369} Chain: "F" Number of atoms: 3098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3098 Classifications: {'peptide': 395} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 17, 'TRANS': 376} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 603 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "v" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 120 Classifications: {'peptide': 24} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'TRANS': 23} Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {'UNK:plan-1': 24} Unresolved non-hydrogen planarities: 24 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: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 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: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 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: "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: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "C" 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: "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: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 12 residue: pdb=" N ALA X 359 " occ=0.50 ... (3 atoms not shown) pdb=" CB ALA X 359 " occ=0.50 residue: pdb=" N GLN X 380 " occ=0.50 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.50 residue: pdb=" N GLY Z 30 " occ=0.38 ... (2 atoms not shown) pdb=" O GLY Z 30 " occ=0.38 residue: pdb=" N ILE b 90 " occ=0.46 ... (6 atoms not shown) pdb=" CD1 ILE b 90 " occ=0.46 residue: pdb=" N SER b 115 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER b 115 " occ=0.70 residue: pdb=" N ILE b 140 " occ=0.39 ... (6 atoms not shown) pdb=" CD1 ILE b 140 " occ=0.39 residue: pdb=" N VAL b 173 " occ=0.89 ... (5 atoms not shown) pdb=" CG2 VAL b 173 " occ=0.89 residue: pdb=" N GLY b 191 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY b 191 " occ=0.50 residue: pdb=" N ILE d 63 " occ=0.78 ... (6 atoms not shown) pdb=" CD1 ILE d 63 " occ=0.78 residue: pdb=" N SER d 70 " occ=0.95 ... (4 atoms not shown) pdb=" OG SER d 70 " occ=0.95 residue: pdb=" N MET d 95 " occ=0.66 ... (6 atoms not shown) pdb=" CE MET d 95 " occ=0.66 residue: pdb=" N MET d 144 " occ=0.52 ... (6 atoms not shown) pdb=" CE MET d 144 " occ=0.52 Time building chain proxies: 40.37, per 1000 atoms: 0.39 Number of scatterers: 104399 At special positions: 0 Unit cell: (336.335, 200.705, 215.775, 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 603 16.00 P 13 15.00 Mg 3 11.99 O 19919 8.00 N 17952 7.00 C 65908 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS U 633 " - pdb=" SG CYS U 659 " distance=2.03 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.04 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.02 Simple disulfide: pdb=" SG CYS S 43 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.02 Simple disulfide: pdb=" SG CYS s 43 " - pdb=" SG CYS s 196 " distance=2.03 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: 31.36 Conformation dependent library (CDL) restraints added in 14.9 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=" NE2 HIS c 113 " 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25056 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: 476 helices and 86 sheets defined 54.9% alpha, 13.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 46.13 Creating SS restraints... Processing helix chain 'U' and resid 7 through 14 removed outlier: 3.580A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP U 13 " --> pdb=" O ILE U 9 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLU U 14 " --> pdb=" O SER U 10 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 31 removed outlier: 3.790A pdb=" N PHE U 22 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) Processing helix chain 'U' and resid 35 through 52 removed outlier: 4.968A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N SER U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASP U 43 " --> pdb=" O SER U 39 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS U 44 " --> pdb=" O GLU U 40 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU U 50 " --> pdb=" O GLU U 46 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASP U 51 " --> pdb=" O VAL U 47 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 3.715A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 3.945A pdb=" N SER U 77 " --> pdb=" O ALA U 73 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 4.022A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 119 removed outlier: 3.654A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ASP U 117 " --> pdb=" O VAL U 113 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU U 118 " --> pdb=" O GLU U 114 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 127 through 145 removed outlier: 3.717A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE U 133 " --> pdb=" O ARG U 129 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.802A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE U 153 " --> pdb=" O GLN U 149 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 170 removed outlier: 3.852A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N SER U 170 " --> pdb=" O THR U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 187 removed outlier: 3.832A pdb=" N LEU U 177 " --> pdb=" O VAL U 173 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.161A pdb=" N ASN U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N MET U 206 " --> pdb=" O VAL U 202 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASN U 207 " --> pdb=" O LYS U 203 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU U 208 " --> pdb=" O ILE U 204 " (cutoff:3.500A) Processing helix chain 'U' and resid 213 through 224 removed outlier: 4.809A pdb=" N CYS U 217 " --> pdb=" O PHE U 213 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ASP U 224 " --> pdb=" O LEU U 220 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.603A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ILE U 232 " --> pdb=" O ALA U 228 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASP U 240 " --> pdb=" O LEU U 236 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 256 removed outlier: 4.101A pdb=" N ALA U 245 " --> pdb=" O ASN U 241 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE U 250 " --> pdb=" O TYR U 246 " (cutoff:3.500A) Processing helix chain 'U' and resid 258 through 270 removed outlier: 6.294A pdb=" N SER U 262 " --> pdb=" O GLN U 258 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N SER U 263 " --> pdb=" O GLN U 259 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG U 269 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR U 270 " --> pdb=" O GLN U 266 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 331 removed outlier: 3.577A pdb=" N LYS U 327 " --> pdb=" O LEU U 323 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE U 328 " --> pdb=" O LYS U 324 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU U 329 " --> pdb=" O MET U 325 " (cutoff:3.500A) Processing helix chain 'U' and resid 332 through 346 removed outlier: 3.592A pdb=" N HIS U 338 " --> pdb=" O ALA U 334 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N ASN U 346 " --> pdb=" O LEU U 342 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 360 removed outlier: 4.330A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ALA U 359 " --> pdb=" O ASN U 355 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N VAL U 360 " --> pdb=" O THR U 356 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 5.354A pdb=" N ALA U 368 " --> pdb=" O VAL U 364 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N PHE U 375 " --> pdb=" O ILE U 371 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 389 removed outlier: 5.030A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASN U 389 " --> pdb=" O PHE U 385 " (cutoff:3.500A) Processing helix chain 'U' and resid 390 through 396 removed outlier: 3.596A pdb=" N ARG U 395 " --> pdb=" O GLU U 391 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.113A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS U 413 " --> pdb=" O GLY U 409 " (cutoff:3.500A) Processing helix chain 'U' and resid 416 through 427 removed outlier: 5.839A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N THR U 425 " --> pdb=" O GLN U 421 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N TYR U 426 " --> pdb=" O LEU U 422 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU U 427 " --> pdb=" O MET U 423 " (cutoff:3.500A) Processing helix chain 'U' and resid 435 through 451 removed outlier: 4.061A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA U 451 " --> pdb=" O GLY U 447 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 4.024A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 3.707A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER U 478 " --> pdb=" O ARG U 474 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 504 removed outlier: 4.958A pdb=" N ASP U 504 " --> pdb=" O ASN U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 6.464A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.512A pdb=" N ILE U 529 " --> pdb=" O ASN U 525 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N GLU U 530 " --> pdb=" O ALA U 526 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.251A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL U 550 " --> pdb=" O ARG U 546 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 3.617A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.549A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.830A pdb=" N ASP U 609 " --> pdb=" O VAL U 605 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.547A pdb=" N SER U 621 " --> pdb=" O ALA U 617 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ILE U 625 " --> pdb=" O SER U 621 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 641 removed outlier: 4.504A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.560A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 661 removed outlier: 3.547A pdb=" N ARG U 649 " --> pdb=" O ASN U 645 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N CYS U 660 " --> pdb=" O LEU U 656 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ALA U 661 " --> pdb=" O GLY U 657 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 678 removed outlier: 6.339A pdb=" N ILE U 669 " --> pdb=" O ASN U 665 " (cutoff:3.500A) Proline residue: U 674 - end of helix removed outlier: 3.956A pdb=" N ASN U 677 " --> pdb=" O GLU U 673 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASP U 678 " --> pdb=" O PRO U 674 " (cutoff:3.500A) Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.620A pdb=" N ARG U 684 " --> pdb=" O VAL U 680 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 3.622A 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 719 Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.778A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 773 removed outlier: 3.697A pdb=" N VAL U 760 " --> pdb=" O HIS U 756 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE U 766 " --> pdb=" O GLY U 762 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N TRP U 770 " --> pdb=" O PHE U 766 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N PHE U 771 " --> pdb=" O THR U 767 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TRP U 772 " --> pdb=" O GLN U 768 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N PHE U 773 " --> pdb=" O PHE U 769 " (cutoff:3.500A) Processing helix chain 'U' and resid 774 through 784 removed outlier: 4.926A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 774 through 784' Processing helix chain 'V' and resid 19 through 53 removed outlier: 4.607A pdb=" N GLU V 23 " --> pdb=" O PRO V 19 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 3.667A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 76 removed outlier: 4.529A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP V 74 " --> pdb=" O VAL V 70 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 95 removed outlier: 4.483A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 5.069A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 121 removed outlier: 3.905A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 141 removed outlier: 3.581A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix removed outlier: 3.888A pdb=" N THR V 141 " --> pdb=" O GLU V 137 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 166 Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.101A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 192 removed outlier: 4.617A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 200 through 222 removed outlier: 5.005A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR V 218 " --> pdb=" O HIS V 214 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU V 221 " --> pdb=" O VAL V 217 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 5.472A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 262 removed outlier: 6.459A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 263 through 274 removed outlier: 5.287A pdb=" N ALA V 267 " --> pdb=" O LEU V 263 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS V 273 " --> pdb=" O LYS V 269 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N SER V 274 " --> pdb=" O LEU V 270 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.660A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU V 300 " --> pdb=" O LYS V 296 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 317 removed outlier: 3.616A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Proline residue: V 317 - end of helix Processing helix chain 'V' and resid 322 through 340 removed outlier: 6.299A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N HIS V 329 " --> pdb=" O LYS V 325 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY V 340 " --> pdb=" O GLU V 336 " (cutoff:3.500A) Processing helix chain 'V' and resid 353 through 370 removed outlier: 6.539A pdb=" N LEU V 357 " --> pdb=" O LEU V 353 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Proline residue: V 359 - end of helix removed outlier: 3.709A pdb=" N LEU V 362 " --> pdb=" O MET V 358 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU V 363 " --> pdb=" O PRO V 359 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.080A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 4.078A pdb=" N GLY V 390 " --> pdb=" O PHE V 386 " (cutoff:3.500A) Processing helix chain 'V' and resid 393 through 414 removed outlier: 4.419A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE V 403 " --> pdb=" O ARG V 399 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL V 407 " --> pdb=" O ILE V 403 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.859A pdb=" N GLN V 427 " --> pdb=" O ALA V 423 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.826A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 5.129A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.642A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASP V 485 " --> pdb=" O SER V 481 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA V 493 " --> pdb=" O MET V 489 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 16 removed outlier: 3.799A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 38 removed outlier: 4.115A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 4.460A pdb=" N GLY W 38 " --> pdb=" O LEU W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 64 removed outlier: 3.586A pdb=" N ARG W 55 " --> pdb=" O GLU W 51 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 87 removed outlier: 4.203A pdb=" N LYS W 72 " --> pdb=" O VAL W 68 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ILE W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 96 through 115 removed outlier: 5.612A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLN W 106 " --> pdb=" O ALA W 102 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 134 removed outlier: 4.144A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE W 125 " --> pdb=" O LYS W 121 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLU W 133 " --> pdb=" O ARG W 129 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 155 removed outlier: 3.693A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) Processing helix chain 'W' and resid 157 through 172 removed outlier: 3.740A pdb=" N GLU W 161 " --> pdb=" O GLY W 157 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA W 162 " --> pdb=" O ASP W 158 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 197 removed outlier: 3.614A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS W 197 " --> pdb=" O CYS W 193 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.694A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLN W 203 " --> pdb=" O TYR W 199 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS W 207 " --> pdb=" O GLN W 203 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ASN W 210 " --> pdb=" O SER W 206 " (cutoff:3.500A) Processing helix chain 'W' and resid 220 through 238 removed outlier: 4.104A pdb=" N LEU W 224 " --> pdb=" O GLU W 220 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LYS W 225 " --> pdb=" O LYS W 221 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 257 removed outlier: 4.398A pdb=" N ILE W 243 " --> pdb=" O SER W 239 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix removed outlier: 5.099A pdb=" N GLN W 257 " --> pdb=" O THR W 253 " (cutoff:3.500A) Processing helix chain 'W' and resid 260 through 278 removed outlier: 4.661A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ALA W 277 " --> pdb=" O TYR W 273 " (cutoff:3.500A) Proline residue: W 278 - end of helix Processing helix chain 'W' and resid 280 through 291 removed outlier: 6.459A pdb=" N SER W 284 " --> pdb=" O ASP W 280 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP W 285 " --> pdb=" O ASN W 281 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU W 286 " --> pdb=" O GLU W 282 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SER W 291 " --> pdb=" O VAL W 287 " (cutoff:3.500A) Processing helix chain 'W' and resid 299 through 310 removed outlier: 4.395A pdb=" N LYS W 303 " --> pdb=" O ILE W 299 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 325 removed outlier: 3.636A pdb=" N GLU W 322 " --> pdb=" O SER W 318 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR W 324 " --> pdb=" O LEU W 320 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY W 325 " --> pdb=" O VAL W 321 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 341 removed outlier: 3.734A pdb=" N THR W 338 " --> pdb=" O GLU W 334 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASP W 339 " --> pdb=" O SER W 335 " (cutoff:3.500A) Processing helix chain 'W' and resid 344 through 370 removed outlier: 3.601A pdb=" N ARG W 350 " --> pdb=" O GLU W 346 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET W 366 " --> pdb=" O ASN W 362 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 Processing helix chain 'W' and resid 385 through 400 Processing helix chain 'W' and resid 420 through 435 removed outlier: 3.927A pdb=" N LEU W 435 " --> pdb=" O LYS W 431 " (cutoff:3.500A) Processing helix chain 'W' and resid 437 through 454 removed outlier: 3.579A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.537A pdb=" N SER X 49 " --> pdb=" O VAL X 45 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA X 58 " --> pdb=" O GLY X 54 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 80 removed outlier: 4.205A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 5.485A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ILE X 80 " --> pdb=" O PHE X 76 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 99 removed outlier: 5.244A pdb=" N ALA X 86 " --> pdb=" O LYS X 82 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ARG X 87 " --> pdb=" O ALA X 83 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU X 88 " --> pdb=" O LYS X 84 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.931A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N CYS X 110 " --> pdb=" O GLU X 106 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.512A pdb=" N ARG X 126 " --> pdb=" O ARG X 122 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA X 131 " --> pdb=" O GLN X 127 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.151A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LYS X 158 " --> pdb=" O LEU X 154 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N LYS X 159 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ASP X 161 " --> pdb=" O LEU X 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.640A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN X 170 " --> pdb=" O LEU X 166 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU X 180 " --> pdb=" O THR X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 201 removed outlier: 3.861A pdb=" N ALA X 186 " --> pdb=" O ASN X 182 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N TYR X 201 " --> pdb=" O ALA X 197 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 222 removed outlier: 3.575A pdb=" N THR X 209 " --> pdb=" O LYS X 205 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY X 215 " --> pdb=" O ASP X 211 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 5.085A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N TYR X 229 " --> pdb=" O TRP X 225 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP X 240 " --> pdb=" O PHE X 236 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.394A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 3.696A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU X 270 " --> pdb=" O ASP X 266 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLY X 273 " --> pdb=" O ALA X 269 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.713A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 4.428A 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: 3.511A pdb=" N CYS X 289 " --> pdb=" O GLU X 285 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 4.194A pdb=" N ARG X 310 " --> pdb=" O LEU X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 319 through 340 removed outlier: 3.712A pdb=" N ILE X 336 " --> pdb=" O GLU X 332 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N VAL X 338 " --> pdb=" O ASN X 334 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 4.530A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 5.140A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 422 removed outlier: 4.398A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA X 400 " --> pdb=" O THR X 396 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU X 402 " --> pdb=" O GLU X 398 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL X 411 " --> pdb=" O MET X 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N THR X 422 " --> pdb=" O ALA X 418 " (cutoff:3.500A) Processing helix chain 'Y' and resid 15 through 28 removed outlier: 4.068A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN Y 21 " --> pdb=" O LEU Y 17 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 48 removed outlier: 4.370A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ARG Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLU Y 40 " --> pdb=" O ALA Y 36 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N MET Y 42 " --> pdb=" O ARG Y 38 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 60 removed outlier: 3.930A pdb=" N LYS Y 59 " --> pdb=" O GLU Y 55 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER Y 60 " --> pdb=" O ALA Y 56 " (cutoff:3.500A) Processing helix chain 'Y' and resid 66 through 92 removed outlier: 3.832A pdb=" N LEU Y 70 " --> pdb=" O ASP Y 66 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASP Y 85 " --> pdb=" O LEU Y 81 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU Y 86 " --> pdb=" O LYS Y 82 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 114 Processing helix chain 'Y' and resid 116 through 132 removed outlier: 3.755A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N VAL Y 132 " --> pdb=" O TYR Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 4.436A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 167 removed outlier: 4.405A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR Y 161 " --> pdb=" O ILE Y 157 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 168 through 173 removed outlier: 4.376A pdb=" N GLY Y 172 " --> pdb=" O ILE Y 168 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N ASP Y 173 " --> pdb=" O GLU Y 169 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 168 through 173' Processing helix chain 'Y' and resid 176 through 191 removed outlier: 3.578A pdb=" N ILE Y 191 " --> pdb=" O TYR Y 187 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 203 removed outlier: 5.137A pdb=" N ALA Y 198 " --> pdb=" O PHE Y 194 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU Y 202 " --> pdb=" O ALA Y 198 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ASP Y 203 " --> pdb=" O GLU Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 215 through 232 removed outlier: 3.695A pdb=" N VAL Y 226 " --> pdb=" O TYR Y 222 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N MET Y 228 " --> pdb=" O VAL Y 224 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA Y 230 " --> pdb=" O VAL Y 226 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N GLU Y 232 " --> pdb=" O MET Y 228 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 241 removed outlier: 4.047A pdb=" N LYS Y 239 " --> pdb=" O ASP Y 235 " (cutoff:3.500A) Processing helix chain 'Y' and resid 244 through 254 removed outlier: 4.080A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.575A 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: 3.635A pdb=" N CYS Y 266 " --> pdb=" O SER Y 262 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 283 removed outlier: 3.826A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA Y 276 " --> pdb=" O PHE Y 272 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS Y 283 " --> pdb=" O GLU Y 279 " (cutoff:3.500A) Processing helix chain 'Y' and resid 288 through 310 removed outlier: 5.074A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 3.594A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 5.714A pdb=" N ILE Y 330 " --> pdb=" O GLY Y 326 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP Y 331 " --> pdb=" O VAL Y 327 " (cutoff:3.500A) Processing helix chain 'Y' and resid 360 through 389 removed outlier: 6.656A pdb=" N TRP Y 364 " --> pdb=" O ASP Y 360 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLN Y 365 " --> pdb=" O SER Y 361 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASP Y 374 " --> pdb=" O ILE Y 370 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU Y 375 " --> pdb=" O LYS Y 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG Y 379 " --> pdb=" O LEU Y 375 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL Y 386 " --> pdb=" O LYS Y 382 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE Y 387 " --> pdb=" O LEU Y 383 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 13 through 28 removed outlier: 5.542A pdb=" N LEU Z 17 " --> pdb=" O PRO Z 13 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE Z 26 " --> pdb=" O HIS Z 22 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLY Z 27 " --> pdb=" O PHE Z 23 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'Z' and resid 103 through 117 removed outlier: 4.767A pdb=" N ALA Z 107 " --> pdb=" O LYS Z 103 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU Z 111 " --> pdb=" O ALA Z 107 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 4.043A pdb=" N VAL Z 172 " --> pdb=" O GLU Z 168 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU Z 173 " --> pdb=" O GLU Z 169 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N HIS Z 174 " --> pdb=" O VAL Z 170 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU Z 175 " --> pdb=" O GLY Z 171 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 218 removed outlier: 6.300A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLY Z 200 " --> pdb=" O HIS Z 196 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU Z 201 " --> pdb=" O GLY Z 197 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASN Z 202 " --> pdb=" O LEU Z 198 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) Processing helix chain 'Z' and resid 223 through 237 removed outlier: 3.748A pdb=" N ILE Z 227 " --> pdb=" O ASN Z 223 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N TYR Z 228 " --> pdb=" O HIS Z 224 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL Z 233 " --> pdb=" O GLN Z 229 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASN Z 235 " --> pdb=" O GLN Z 231 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU Z 236 " --> pdb=" O ASP Z 232 " (cutoff:3.500A) Processing helix chain 'Z' and resid 247 through 290 removed outlier: 3.808A pdb=" N LYS Z 252 " --> pdb=" O ALA Z 248 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP Z 255 " --> pdb=" O LEU Z 251 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL Z 260 " --> pdb=" O GLN Z 256 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU Z 262 " --> pdb=" O VAL Z 258 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA Z 263 " --> pdb=" O VAL Z 259 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N SER Z 268 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLY Z 290 " --> pdb=" O GLU Z 286 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.120A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 5.034A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 3.995A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 88 removed outlier: 4.184A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL a 83 " --> pdb=" O ILE a 79 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR a 88 " --> pdb=" O VAL a 84 " (cutoff:3.500A) Processing helix chain 'a' and resid 90 through 105 removed outlier: 4.652A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL a 104 " --> pdb=" O THR a 100 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.535A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) Processing helix chain 'a' and resid 130 through 143 removed outlier: 3.632A pdb=" N VAL a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 164 removed outlier: 6.675A pdb=" N HIS a 152 " --> pdb=" O VAL a 148 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLN a 164 " --> pdb=" O SER a 160 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 184 removed outlier: 3.785A pdb=" N TYR a 173 " --> pdb=" O HIS a 169 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU a 180 " --> pdb=" O ALA a 176 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.773A pdb=" N GLN a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 215 through 220 removed outlier: 5.461A pdb=" N HIS a 219 " --> pdb=" O GLU a 215 " (cutoff:3.500A) Proline residue: a 220 - end of helix No H-bonds generated for 'chain 'a' and resid 215 through 220' Processing helix chain 'a' and resid 221 through 230 removed outlier: 4.443A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ASP a 229 " --> pdb=" O LEU a 225 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ARG a 230 " --> pdb=" O ARG a 226 " (cutoff:3.500A) Processing helix chain 'a' and resid 231 through 243 removed outlier: 4.596A pdb=" N ASP a 235 " --> pdb=" O GLN a 231 " (cutoff:3.500A) Processing helix chain 'a' and resid 246 through 258 removed outlier: 3.803A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLN a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 5.333A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N PHE a 282 " --> pdb=" O MET a 278 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ARG a 284 " --> pdb=" O MET a 280 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.905A pdb=" N ILE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.538A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 4.053A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 removed outlier: 3.619A pdb=" N ASN b 44 " --> pdb=" O LYS b 40 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 5.355A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 100 removed outlier: 3.833A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.575A pdb=" N LEU b 127 " --> pdb=" O ASP b 123 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 3.719A pdb=" N THR b 154 " --> pdb=" O THR b 150 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASN b 161 " --> pdb=" O VAL b 157 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 187 removed outlier: 4.510A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.467A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 3.527A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS c 40 " --> pdb=" O LEU c 36 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.682A pdb=" N GLN c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA c 93 " --> pdb=" O PRO c 89 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS c 94 " --> pdb=" O VAL c 90 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.609A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.872A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 5.611A 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 180 through 186 removed outlier: 4.155A pdb=" N LEU c 184 " --> pdb=" O ASN c 180 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ASN c 185 " --> pdb=" O LEU c 181 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LYS c 186 " --> pdb=" O GLY c 182 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 180 through 186' Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.939A pdb=" N ILE c 193 " --> pdb=" O ILE c 189 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 211 through 222 removed outlier: 6.198A pdb=" N LYS c 215 " --> pdb=" O GLU c 211 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N HIS c 221 " --> pdb=" O LEU c 217 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 266 removed outlier: 3.698A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N SER c 243 " --> pdb=" O LYS c 239 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LYS c 257 " --> pdb=" O LYS c 253 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA c 258 " --> pdb=" O ASN c 254 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N THR c 266 " --> pdb=" O GLU c 262 " (cutoff:3.500A) Processing helix chain 'c' and resid 271 through 276 removed outlier: 5.383A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY c 276 " --> pdb=" O ILE c 272 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 271 through 276' Processing helix chain 'c' and resid 280 through 309 removed outlier: 4.268A pdb=" N LEU c 284 " --> pdb=" O PRO c 280 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N GLU c 286 " --> pdb=" O ARG c 282 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA c 302 " --> pdb=" O GLN c 298 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU c 304 " --> pdb=" O LEU c 300 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 33 removed outlier: 4.970A pdb=" N CYS d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY d 20 " --> pdb=" O LEU d 16 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU d 33 " --> pdb=" O VAL d 29 " (cutoff:3.500A) Processing helix chain 'd' and resid 41 through 66 removed outlier: 3.881A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.516A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 92 through 110 removed outlier: 4.974A pdb=" N HIS d 96 " --> pdb=" O SER d 92 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY d 100 " --> pdb=" O HIS d 96 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 120 removed outlier: 3.754A pdb=" N HIS d 116 " --> pdb=" O VAL d 112 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR d 117 " --> pdb=" O ALA d 113 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix Processing helix chain 'd' and resid 147 through 158 removed outlier: 3.610A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N ASN d 157 " --> pdb=" O LEU d 153 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.768A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG d 175 " --> pdb=" O LEU d 171 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP d 176 " --> pdb=" O ASP d 172 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 3.825A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.341A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 255 Proline residue: d 238 - end of helix removed outlier: 3.790A pdb=" N GLU d 241 " --> pdb=" O ILE d 237 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU d 242 " --> pdb=" O PRO d 238 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N MET d 255 " --> pdb=" O ARG d 251 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 70 removed outlier: 6.405A pdb=" N LYS e 62 " --> pdb=" O ALA e 58 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS e 66 " --> pdb=" O LYS e 62 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N SER e 70 " --> pdb=" O LYS e 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 3.869A 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: 3.793A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU f 47 " --> pdb=" O GLN f 43 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 62 removed outlier: 3.918A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N GLU f 61 " --> pdb=" O GLU f 57 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N ARG f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) Processing helix chain 'f' and resid 63 through 72 Processing helix chain 'f' and resid 79 through 95 removed outlier: 3.758A pdb=" N ARG f 83 " --> pdb=" O ARG f 79 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 4.750A 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: 4.722A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.778A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.769A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 3.670A pdb=" N TYR f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.021A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.848A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.392A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 6.068A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE f 221 " --> pdb=" O LEU f 217 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.901A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.089A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 262 removed outlier: 4.611A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.609A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 294 removed outlier: 4.037A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 301 through 306 removed outlier: 4.621A pdb=" N LEU f 305 " --> pdb=" O HIS f 301 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N GLU f 306 " --> pdb=" O GLY f 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 301 through 306' Processing helix chain 'f' and resid 315 through 334 removed outlier: 4.063A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N VAL f 324 " --> pdb=" O ILE f 320 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N GLN f 325 " --> pdb=" O MET f 321 " (cutoff:3.500A) Processing helix chain 'f' and resid 335 through 340 removed outlier: 3.884A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 359 removed outlier: 4.482A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS f 352 " --> pdb=" O ILE f 348 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N PHE f 358 " --> pdb=" O GLU f 354 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.106A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER f 375 " --> pdb=" O ASN f 371 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.516A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.856A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 3.582A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.580A pdb=" N LYS f 441 " --> pdb=" O GLU f 437 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU f 446 " --> pdb=" O SER f 442 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.917A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.104A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 4.311A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 4.752A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.794A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.151A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.208A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.007A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.144A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.224A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 615 removed outlier: 3.531A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 4.132A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.347A 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 658 removed outlier: 3.723A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 4.331A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.748A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N HIS f 715 " --> pdb=" O SER f 711 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 3.651A pdb=" N ALA f 728 " --> pdb=" O ASN f 724 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 3.967A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASP f 755 " --> pdb=" O TYR f 751 " (cutoff:3.500A) Processing helix chain 'f' and resid 774 through 786 Proline residue: f 780 - end of helix removed outlier: 5.347A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 794 through 801 removed outlier: 4.423A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 92 removed outlier: 4.149A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N LYS A 84 " --> pdb=" O LEU A 80 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLN A 85 " --> pdb=" O ALA A 81 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N THR A 86 " --> pdb=" O ALA A 82 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 159 through 166 removed outlier: 5.888A pdb=" N MET A 163 " --> pdb=" O PRO A 159 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N VAL A 166 " --> pdb=" O THR A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 197 removed outlier: 3.847A pdb=" N ILE A 184 " --> pdb=" O CYS A 180 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 3.815A 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: 3.655A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY A 205 " --> pdb=" O PHE A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 234 removed outlier: 3.619A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ALA A 230 " --> pdb=" O ALA A 226 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ARG A 232 " --> pdb=" O ALA A 228 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N THR A 233 " --> pdb=" O VAL A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 247 removed outlier: 3.891A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N GLN A 247 " --> pdb=" O SER A 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 247' Processing helix chain 'A' and resid 251 through 268 removed outlier: 4.404A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG A 258 " --> pdb=" O ALA A 254 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 309 removed outlier: 4.677A pdb=" N ARG A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ASP A 307 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N GLY A 308 " --> pdb=" O ASN A 304 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N PHE A 309 " --> pdb=" O GLN A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 334 Proline residue: A 334 - end of helix Processing helix chain 'A' and resid 347 through 363 removed outlier: 6.401A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N SER A 361 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N MET A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N SER A 363 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 5.112A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA A 374 " --> pdb=" O PHE A 370 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.832A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.860A pdb=" N PHE A 409 " --> pdb=" O THR A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.790A pdb=" N VAL A 177 " --> pdb=" O TYR A 174 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLY A 178 " --> pdb=" O SER A 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 103 removed outlier: 3.884A pdb=" N ARG B 103 " --> pdb=" O VAL B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 176 removed outlier: 4.141A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N VAL B 173 " --> pdb=" O PRO B 169 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N MET B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS B 175 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N VAL B 176 " --> pdb=" O THR B 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 168 through 176' Processing helix chain 'B' and resid 190 through 206 removed outlier: 3.853A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N GLU B 196 " --> pdb=" O ASN B 192 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU B 203 " --> pdb=" O GLU B 199 " (cutoff:3.500A) Proline residue: B 204 - end of helix Processing helix chain 'B' and resid 208 through 215 removed outlier: 4.254A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.976A pdb=" N GLN B 242 " --> pdb=" O ALA B 238 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 7.783A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 5.179A 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 277 removed outlier: 3.683A pdb=" N LEU B 266 " --> pdb=" O ASP B 262 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL B 267 " --> pdb=" O GLY B 263 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG B 268 " --> pdb=" O PRO B 264 " (cutoff:3.500A) Processing helix chain 'B' and resid 299 through 318 removed outlier: 4.590A pdb=" N ARG B 303 " --> pdb=" O SER B 299 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLU B 304 " --> pdb=" O GLY B 300 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N THR B 308 " --> pdb=" O GLU B 304 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 344 removed outlier: 3.876A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Proline residue: B 344 - end of helix Processing helix chain 'B' and resid 357 through 371 removed outlier: 4.046A pdb=" N LYS B 361 " --> pdb=" O ASP B 357 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE B 364 " --> pdb=" O THR B 360 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ARG B 371 " --> pdb=" O ILE B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 388 removed outlier: 4.862A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N ASP B 388 " --> pdb=" O ILE B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.650A pdb=" N ALA B 406 " --> pdb=" O ALA B 402 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG B 410 " --> pdb=" O ALA B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 426 removed outlier: 3.525A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 68 removed outlier: 5.138A pdb=" N ALA C 16 " --> pdb=" O GLU C 12 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N SER C 18 " --> pdb=" O GLY C 14 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY C 19 " --> pdb=" O LYS C 15 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ARG C 21 " --> pdb=" O GLY C 17 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N GLN C 22 " --> pdb=" O SER C 18 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N TYR C 23 " --> pdb=" O GLY C 19 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU C 58 " --> pdb=" O ALA C 54 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 170 removed outlier: 4.106A pdb=" N ILE C 158 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LYS C 159 " --> pdb=" O ASP C 155 " (cutoff:3.500A) removed outlier: 4.511A 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 171 through 179 removed outlier: 4.483A pdb=" N PHE C 175 " --> pdb=" O HIS C 171 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA C 177 " --> pdb=" O GLU C 173 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLY C 179 " --> pdb=" O PHE C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 5.233A pdb=" N LEU C 199 " --> pdb=" O GLY C 195 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR C 207 " --> pdb=" O VAL C 203 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N ASP C 208 " --> pdb=" O ALA C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 225 through 242 removed outlier: 4.008A pdb=" N VAL C 231 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N ARG C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU C 233 " --> pdb=" O ARG C 229 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 256 removed outlier: 4.253A pdb=" N ILE C 254 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N GLY C 255 " --> pdb=" O ILE C 251 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N SER C 256 " --> pdb=" O ASP C 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 250 through 256' Processing helix chain 'C' and resid 266 through 281 removed outlier: 6.654A pdb=" N GLN C 270 " --> pdb=" O ASP C 266 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR C 272 " --> pdb=" O GLU C 268 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU C 275 " --> pdb=" O ARG C 271 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU C 280 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 removed outlier: 4.493A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ARG C 307 " --> pdb=" O SER C 303 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 302 through 307' Processing helix chain 'C' and resid 321 through 337 removed outlier: 4.117A pdb=" N LYS C 335 " --> pdb=" O ILE C 331 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N MET C 336 " --> pdb=" O HIS C 332 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N ASN C 337 " --> pdb=" O SER C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.842A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N MET C 351 " --> pdb=" O ILE C 347 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 6.734A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 392 removed outlier: 3.795A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 406 removed outlier: 3.721A pdb=" N LEU C 404 " --> pdb=" O SER C 400 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N TRP C 405 " --> pdb=" O ILE C 401 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LYS C 406 " --> pdb=" O LYS C 402 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 400 through 406' Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.703A pdb=" N MET C 150 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ILE C 151 " --> pdb=" O TYR C 148 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY C 152 " --> pdb=" O GLU C 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'D' and resid 40 through 85 removed outlier: 4.332A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LYS D 46 " --> pdb=" O SER D 42 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN D 48 " --> pdb=" O TYR D 44 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ILE D 61 " --> pdb=" O GLN D 57 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN D 67 " --> pdb=" O ASP D 63 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU D 71 " --> pdb=" O ASN D 67 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN D 83 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER D 84 " --> pdb=" O LYS D 80 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N ILE D 85 " --> pdb=" O ARG D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 181 removed outlier: 3.753A pdb=" N ARG D 178 " --> pdb=" O LYS D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 187 Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 4.769A pdb=" N LEU D 215 " --> pdb=" O GLY D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 3.840A pdb=" N VAL D 247 " --> pdb=" O GLY D 243 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 5.507A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 298 removed outlier: 3.978A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG D 287 " --> pdb=" O ARG D 283 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE D 288 " --> pdb=" O GLU D 284 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU D 290 " --> pdb=" O GLN D 286 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N MET D 296 " --> pdb=" O LEU D 292 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLY D 298 " --> pdb=" O ASN D 294 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 324 removed outlier: 3.675A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Proline residue: D 324 - end of helix Processing helix chain 'D' and resid 338 through 353 removed outlier: 6.917A pdb=" N ARG D 342 " --> pdb=" O ARG D 338 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 360 through 366 removed outlier: 4.181A pdb=" N VAL D 364 " --> pdb=" O LEU D 360 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ALA D 365 " --> pdb=" O GLU D 361 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 360 through 366' Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.909A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLU D 389 " --> pdb=" O LEU D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 396 through 408 removed outlier: 5.438A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 236 removed outlier: 4.574A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 52 removed outlier: 4.255A pdb=" N LEU E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N TYR E 12 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ARG E 13 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS E 14 " --> pdb=" O GLN E 10 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N LYS E 15 " --> pdb=" O ASP E 11 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU E 17 " --> pdb=" O ARG E 13 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LYS E 27 " --> pdb=" O ASP E 23 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.093A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.191A 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: 4.201A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASN E 121 " --> pdb=" O PRO E 117 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N MET E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N SER E 123 " --> pdb=" O VAL E 119 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 116 through 125' Processing helix chain 'E' and resid 138 through 154 removed outlier: 3.770A pdb=" N GLU E 144 " --> pdb=" O GLU E 140 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.898A 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 155 through 163 removed outlier: 4.529A pdb=" N PHE E 159 " --> pdb=" O ASN E 155 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N VAL E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N GLY E 163 " --> pdb=" O PHE E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 5.224A pdb=" N LEU E 183 " --> pdb=" O GLY E 179 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.748A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 239 removed outlier: 4.362A pdb=" N ILE E 238 " --> pdb=" O GLU E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 265 removed outlier: 4.696A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 5.887A pdb=" N ARG E 309 " --> pdb=" O ASN E 305 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU E 310 " --> pdb=" O GLU E 306 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU E 313 " --> pdb=" O ARG E 309 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 335 Processing helix chain 'E' and resid 339 through 358 removed outlier: 3.644A pdb=" N ASN E 345 " --> pdb=" O ALA E 341 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE E 355 " --> pdb=" O GLY E 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 381 removed outlier: 3.705A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU E 381 " --> pdb=" O SER E 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 35 removed outlier: 3.550A pdb=" N ILE F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU F 32 " --> pdb=" O GLY F 28 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL F 33 " --> pdb=" O ILE F 29 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU F 34 " --> pdb=" O GLY F 30 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N LYS F 35 " --> pdb=" O GLU F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 84 removed outlier: 3.840A pdb=" N ARG F 44 " --> pdb=" O GLU F 40 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N THR F 45 " --> pdb=" O ILE F 41 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG F 46 " --> pdb=" O ILE F 42 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU F 47 " --> pdb=" O GLN F 43 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ASP F 49 " --> pdb=" O THR F 45 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS F 53 " --> pdb=" O ASP F 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ILE F 54 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU F 60 " --> pdb=" O LYS F 56 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.715A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.647A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.412A 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: 3.746A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N VAL F 203 " --> pdb=" O VAL F 199 " (cutoff:3.500A) removed outlier: 6.813A 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: 3.907A pdb=" N ASN F 214 " --> pdb=" O GLU F 210 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 233 through 244 removed outlier: 4.100A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.159A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLN F 258 " --> pdb=" O PRO F 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 252 through 258' Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.486A pdb=" N LYS F 266 " --> pdb=" O GLY F 262 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG F 269 " --> pdb=" O ALA F 265 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 293 removed outlier: 4.343A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N THR F 293 " --> pdb=" O ASP F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 319 removed outlier: 4.477A pdb=" N GLU F 305 " --> pdb=" O ALA F 301 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL F 306 " --> pdb=" O GLY F 302 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N THR F 309 " --> pdb=" O GLU F 305 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU F 313 " --> pdb=" O THR F 309 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU F 317 " --> pdb=" O LEU F 313 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ASP F 318 " --> pdb=" O LEU F 314 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 5.132A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) Processing helix chain 'F' and resid 358 through 372 removed outlier: 3.510A pdb=" N GLN F 367 " --> pdb=" O ALA F 363 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE F 368 " --> pdb=" O ARG F 364 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N LYS F 372 " --> pdb=" O ILE F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 5.543A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.505A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.618A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL F 427 " --> pdb=" O GLY F 423 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN F 428 " --> pdb=" O ILE F 424 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA F 429 " --> pdb=" O LEU F 425 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 34 removed outlier: 3.941A pdb=" N VAL u 26 " --> pdb=" O THR u 22 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 42 removed outlier: 3.968A pdb=" N GLN u 41 " --> pdb=" O PRO u 37 " (cutoff:3.500A) removed outlier: 5.696A pdb=" N ARG u 42 " --> pdb=" O PRO u 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 37 through 42' Processing helix chain 'u' and resid 55 through 60 removed outlier: 4.362A pdb=" N TYR u 59 " --> pdb=" O THR u 55 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN u 60 " --> pdb=" O LEU u 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 55 through 60' Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.444A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.010A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N THR G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 67' Processing helix chain 'G' and resid 83 through 105 removed outlier: 3.733A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA G 99 " --> pdb=" O ARG G 95 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS G 102 " --> pdb=" O ALA G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.762A pdb=" N CYS G 115 " --> pdb=" O VAL G 111 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS G 116 " --> pdb=" O ASP G 112 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 4.033A pdb=" N SER G 175 " --> pdb=" O LYS G 171 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N SER G 177 " --> pdb=" O THR G 173 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 5.913A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.673A pdb=" N LEU G 242 " --> pdb=" O HIS G 238 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.445A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.011A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N THR g 67 " --> pdb=" O SER g 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 62 through 67' Processing helix chain 'g' and resid 83 through 105 removed outlier: 3.732A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA g 99 " --> pdb=" O ARG g 95 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS g 102 " --> pdb=" O ALA g 98 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.761A pdb=" N CYS g 115 " --> pdb=" O VAL g 111 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS g 116 " --> pdb=" O ASP g 112 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 4.034A pdb=" N SER g 175 " --> pdb=" O LYS g 171 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N SER g 177 " --> pdb=" O THR g 173 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 5.912A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.673A pdb=" N LEU g 242 " --> pdb=" O HIS g 238 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.546A pdb=" N GLU H 23 " --> pdb=" O LEU H 19 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.460A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.852A 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 101 removed outlier: 3.891A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN H 96 " --> pdb=" O LYS H 92 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR H 98 " --> pdb=" O ALA H 94 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 125 removed outlier: 3.774A pdb=" N VAL H 111 " --> pdb=" O THR H 107 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLN H 112 " --> pdb=" O ALA H 108 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU H 120 " --> pdb=" O SER H 116 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR H 122 " --> pdb=" O MET H 118 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N GLY H 125 " --> pdb=" O TYR H 121 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.653A pdb=" N LYS H 196 " --> pdb=" O ILE H 192 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N PHE H 199 " --> pdb=" O LEU H 195 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 4.179A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 231 removed outlier: 4.036A pdb=" N ALA H 231 " --> pdb=" O LYS H 227 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.546A pdb=" N GLU h 23 " --> pdb=" O LEU h 19 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.459A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.851A 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 101 removed outlier: 3.892A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLN h 96 " --> pdb=" O LYS h 92 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR h 97 " --> pdb=" O LEU h 93 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR h 98 " --> pdb=" O ALA h 94 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 125 removed outlier: 3.774A pdb=" N VAL h 111 " --> pdb=" O THR h 107 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLN h 112 " --> pdb=" O ALA h 108 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU h 120 " --> pdb=" O SER h 116 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N THR h 122 " --> pdb=" O MET h 118 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N GLY h 125 " --> pdb=" O TYR h 121 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.652A pdb=" N LYS h 196 " --> pdb=" O ILE h 192 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N PHE h 199 " --> pdb=" O LEU h 195 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 4.179A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 231 removed outlier: 4.037A pdb=" N ALA h 231 " --> pdb=" O LYS h 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 29 removed outlier: 5.192A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TYR I 23 " --> pdb=" O TYR I 19 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA I 24 " --> pdb=" O GLN I 20 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.591A pdb=" N ASN I 84 " --> pdb=" O THR I 80 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN I 95 " --> pdb=" O ARG I 91 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU I 98 " --> pdb=" O ALA I 94 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.524A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA I 113 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N PHE I 124 " --> pdb=" O ALA I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 179 removed outlier: 4.618A pdb=" N ALA I 170 " --> pdb=" O ASN I 166 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 3.677A pdb=" N ALA I 189 " --> pdb=" O THR I 185 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.964A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.824A 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: 5.637A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG I 249 " --> pdb=" O ALA I 245 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 29 removed outlier: 5.191A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TYR i 23 " --> pdb=" O TYR i 19 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA i 24 " --> pdb=" O GLN i 20 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.591A pdb=" N ASN i 84 " --> pdb=" O THR i 80 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN i 95 " --> pdb=" O ARG i 91 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU i 98 " --> pdb=" O ALA i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.525A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA i 113 " --> pdb=" O GLN i 109 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE i 124 " --> pdb=" O ALA i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 166 through 179 removed outlier: 4.619A pdb=" N ALA i 170 " --> pdb=" O ASN i 166 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ALA i 171 " --> pdb=" O ASN i 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER i 173 " --> pdb=" O ALA i 169 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 3.677A pdb=" N ALA i 189 " --> pdb=" O THR i 185 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.964A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.825A 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: 5.637A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG i 249 " --> pdb=" O ALA i 245 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 29 removed outlier: 5.343A pdb=" N GLU J 20 " --> pdb=" O LEU J 16 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.807A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.505A pdb=" N ILE J 107 " --> pdb=" O THR J 103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.502A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ASN J 175 " --> pdb=" O PHE J 171 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYR J 176 " --> pdb=" O LEU J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 184 removed outlier: 4.509A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N ASP J 184 " --> pdb=" O ALA J 180 " (cutoff:3.500A) Processing helix chain 'J' and resid 185 through 199 removed outlier: 3.941A pdb=" N GLU J 197 " --> pdb=" O LYS J 193 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 239 removed outlier: 3.516A pdb=" N GLU J 237 " --> pdb=" O GLU J 233 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU J 238 " --> pdb=" O LYS J 234 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ASN J 239 " --> pdb=" O GLU J 235 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 29 removed outlier: 5.344A pdb=" N GLU j 20 " --> pdb=" O LEU j 16 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.806A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.505A pdb=" N ILE j 107 " --> pdb=" O THR j 103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.503A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASN j 175 " --> pdb=" O PHE j 171 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYR j 176 " --> pdb=" O LEU j 172 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 184 removed outlier: 4.509A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N ASP j 184 " --> pdb=" O ALA j 180 " (cutoff:3.500A) Processing helix chain 'j' and resid 185 through 199 removed outlier: 3.942A pdb=" N GLU j 197 " --> pdb=" O LYS j 193 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 239 removed outlier: 3.515A pdb=" N GLU j 237 " --> pdb=" O GLU j 233 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU j 238 " --> pdb=" O LYS j 234 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N ASN j 239 " --> pdb=" O GLU j 235 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 4.415A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 65 removed outlier: 4.604A pdb=" N ILE K 64 " --> pdb=" O GLU K 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N GLU K 65 " --> pdb=" O PRO K 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 60 through 65' Processing helix chain 'K' and resid 81 through 103 removed outlier: 3.850A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N HIS K 99 " --> pdb=" O GLU K 95 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 3.579A pdb=" N ALA K 115 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA K 120 " --> pdb=" O VAL K 116 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N PHE K 123 " --> pdb=" O LEU K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 185 removed outlier: 3.786A pdb=" N GLN K 178 " --> pdb=" O SER K 174 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TYR K 185 " --> pdb=" O LEU K 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.583A pdb=" N LEU K 199 " --> pdb=" O ILE K 195 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE K 200 " --> pdb=" O LYS K 196 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.268A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.465A 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: 3.697A pdb=" N LEU K 234 " --> pdb=" O THR K 230 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE K 241 " --> pdb=" O VAL K 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 4.415A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 60 through 65 removed outlier: 4.603A pdb=" N ILE k 64 " --> pdb=" O GLU k 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N GLU k 65 " --> pdb=" O PRO k 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 60 through 65' Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.850A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR k 96 " --> pdb=" O ALA k 92 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N HIS k 99 " --> pdb=" O GLU k 95 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 123 removed outlier: 3.579A pdb=" N ALA k 115 " --> pdb=" O SER k 111 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA k 120 " --> pdb=" O VAL k 116 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N PHE k 123 " --> pdb=" O LEU k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 174 through 185 removed outlier: 3.787A pdb=" N GLN k 178 " --> pdb=" O SER k 174 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TYR k 185 " --> pdb=" O LEU k 181 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.582A pdb=" N LEU k 199 " --> pdb=" O ILE k 195 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE k 200 " --> pdb=" O LYS k 196 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.267A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.465A 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: 3.697A pdb=" N LEU k 234 " --> pdb=" O THR k 230 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE k 241 " --> pdb=" O VAL k 237 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.546A pdb=" N GLU L 23 " --> pdb=" O ILE L 19 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.641A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.654A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.240A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 5.429A pdb=" N LEU L 187 " --> pdb=" O ASN L 183 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N HIS L 190 " --> pdb=" O GLU L 186 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLY L 191 " --> pdb=" O LEU L 187 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG L 193 " --> pdb=" O LYS L 189 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU L 195 " --> pdb=" O GLY L 191 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 206 through 211 removed outlier: 7.261A pdb=" N VAL L 210 " --> pdb=" O THR L 206 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N SER L 211 " --> pdb=" O THR L 207 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 206 through 211' Processing helix chain 'L' and resid 228 through 234 removed outlier: 4.147A pdb=" N PHE L 232 " --> pdb=" O ASP L 228 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU L 234 " --> pdb=" O SER L 230 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.545A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.642A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.654A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.240A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 5.428A pdb=" N LEU l 187 " --> pdb=" O ASN l 183 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS l 190 " --> pdb=" O GLU l 186 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLY l 191 " --> pdb=" O LEU l 187 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG l 193 " --> pdb=" O LYS l 189 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU l 195 " --> pdb=" O GLY l 191 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 206 through 211 removed outlier: 7.261A pdb=" N VAL l 210 " --> pdb=" O THR l 206 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N SER l 211 " --> pdb=" O THR l 207 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 206 through 211' Processing helix chain 'l' and resid 228 through 234 removed outlier: 4.147A pdb=" N PHE l 232 " --> pdb=" O ASP l 228 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU l 234 " --> pdb=" O SER l 230 " (cutoff:3.500A) Processing helix chain 'M' and resid 20 through 33 removed outlier: 3.808A pdb=" N LYS M 28 " --> pdb=" O GLU M 24 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.603A pdb=" N SER M 86 " --> pdb=" O ALA M 82 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN M 97 " --> pdb=" O GLU M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.654A pdb=" N TYR M 118 " --> pdb=" O ARG M 114 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 169 through 180 removed outlier: 3.760A pdb=" N THR M 174 " --> pdb=" O GLN M 170 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 4.148A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LYS M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 233 through 242 removed outlier: 4.412A pdb=" N LYS M 237 " --> pdb=" O GLU M 233 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR M 238 " --> pdb=" O GLU M 234 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 33 removed outlier: 3.808A pdb=" N LYS m 28 " --> pdb=" O GLU m 24 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.602A pdb=" N SER m 86 " --> pdb=" O ALA m 82 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN m 97 " --> pdb=" O GLU m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.653A pdb=" N TYR m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 169 through 180 removed outlier: 3.761A pdb=" N THR m 174 " --> pdb=" O GLN m 170 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 4.148A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 242 removed outlier: 4.412A pdb=" N LYS m 237 " --> pdb=" O GLU m 233 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TYR m 238 " --> pdb=" O GLU m 234 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 4.437A pdb=" N THR N 52 " --> pdb=" O SER N 48 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.550A pdb=" N MET N 86 " --> pdb=" O LEU N 82 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG N 89 " --> pdb=" O GLU N 85 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.597A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.534A pdb=" N ALA N 157 " --> pdb=" O LEU N 153 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA N 163 " --> pdb=" O ALA N 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 removed outlier: 4.437A pdb=" N THR n 52 " --> pdb=" O SER n 48 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE n 68 " --> pdb=" O GLY n 64 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.549A pdb=" N MET n 86 " --> pdb=" O LEU n 82 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG n 89 " --> pdb=" O GLU n 85 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.597A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.964A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.533A pdb=" N ALA n 157 " --> pdb=" O LEU n 153 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.539A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.697A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.710A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.539A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.697A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.711A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.887A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.698A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 4.242A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.611A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N TRP P 154 " --> pdb=" O CYS P 150 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.695A pdb=" N GLN P 169 " --> pdb=" O GLU P 165 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.888A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.698A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 4.243A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.610A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N TRP p 154 " --> pdb=" O CYS p 150 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.695A pdb=" N GLN p 169 " --> pdb=" O GLU p 165 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 72 removed outlier: 7.381A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N PHE Q 56 " --> pdb=" O ASP Q 52 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLN Q 61 " --> pdb=" O ALA Q 57 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.529A pdb=" N CYS Q 91 " --> pdb=" O ASN Q 87 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 147 removed outlier: 4.308A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 170 removed outlier: 3.819A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN Q 168 " --> pdb=" O LEU Q 164 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 72 removed outlier: 7.381A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N PHE q 56 " --> pdb=" O ASP q 52 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLN q 61 " --> pdb=" O ALA q 57 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.530A pdb=" N CYS q 91 " --> pdb=" O ASN q 87 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 134 through 147 removed outlier: 4.308A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 170 removed outlier: 3.818A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN q 168 " --> pdb=" O LEU q 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.503A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG R 57 " --> pdb=" O SER R 53 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.834A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.540A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG R 141 " --> pdb=" O GLY R 137 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY R 142 " --> pdb=" O VAL R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 removed outlier: 3.574A pdb=" N ARG R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.686A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER R 200 " --> pdb=" O HIS R 196 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.503A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG r 57 " --> pdb=" O SER r 53 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.834A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.541A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG r 141 " --> pdb=" O GLY r 137 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.575A pdb=" N ARG r 166 " --> pdb=" O GLN r 162 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.685A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER r 200 " --> pdb=" O HIS r 196 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.617A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.797A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 removed outlier: 3.518A pdb=" N LEU S 145 " --> pdb=" O ALA S 141 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN S 146 " --> pdb=" O SER S 142 " (cutoff:3.500A) Proline residue: S 147 - end of helix removed outlier: 3.604A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.555A pdb=" N PHE S 179 " --> pdb=" O VAL S 175 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.617A pdb=" N LYS s 66 " --> pdb=" O LEU s 62 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.797A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 removed outlier: 3.518A pdb=" N LEU s 145 " --> pdb=" O ALA s 141 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN s 146 " --> pdb=" O SER s 142 " (cutoff:3.500A) Proline residue: s 147 - end of helix removed outlier: 3.604A pdb=" N ASN s 151 " --> pdb=" O PRO s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 186 removed outlier: 3.555A pdb=" N PHE s 179 " --> pdb=" O VAL s 175 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.542A pdb=" N TYR T 62 " --> pdb=" O ALA T 58 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.878A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 146 removed outlier: 4.533A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) Processing helix chain 'T' and resid 147 through 157 removed outlier: 3.823A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS T 156 " --> pdb=" O GLU T 152 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 210 through 215 removed outlier: 4.417A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 210 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.541A pdb=" N TYR t 62 " --> pdb=" O ALA t 58 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE t 72 " --> pdb=" O GLY t 68 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.878A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 146 removed outlier: 4.533A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) Processing helix chain 't' and resid 147 through 157 removed outlier: 3.823A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS t 156 " --> pdb=" O GLU t 152 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 210 through 215 removed outlier: 4.417A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 210 through 215' Processing sheet with id= 1, first strand: chain 'U' and resid 802 through 805 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'V' and resid 449 through 452 removed outlier: 3.571A pdb=" N TYR V 457 " --> pdb=" O ASN V 452 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 407 No H-bonds generated for sheet with id= 3 Processing sheet with id= 4, first strand: chain 'X' and resid 376 through 380 removed outlier: 3.697A pdb=" N VAL X 384 " --> pdb=" O ASP X 379 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 8 through 12 Processing sheet with id= 6, first strand: chain 'Z' and resid 37 through 40 removed outlier: 4.326A pdb=" N ASN Z 52 " --> pdb=" O LEU Z 40 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'Z' and resid 92 through 97 removed outlier: 3.708A pdb=" N ILE Z 124 " --> pdb=" O HIS Z 96 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N SER Z 119 " --> pdb=" O SER Z 140 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER Z 140 " --> pdb=" O SER Z 119 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU Z 156 " --> pdb=" O ILE Z 139 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'a' and resid 320 through 326 removed outlier: 4.905A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'b' and resid 47 through 53 removed outlier: 4.155A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ARG b 108 " --> pdb=" O SER b 5 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 29 through 33 removed outlier: 4.067A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'c' and resid 53 through 58 removed outlier: 5.018A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'c' and resid 141 through 145 Processing sheet with id= 13, first strand: chain 'A' and resid 111 through 115 removed outlier: 6.323A pdb=" N ALA A 119 " --> pdb=" O VAL A 115 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 236 through 240 removed outlier: 3.826A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N MET A 319 " --> pdb=" O VAL A 212 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ARG A 339 " --> pdb=" O GLY A 211 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LEU A 213 " --> pdb=" O ARG A 339 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE A 341 " --> pdb=" O LEU A 213 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N PHE A 215 " --> pdb=" O ILE A 341 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 107 through 112 No H-bonds generated for sheet with id= 15 Processing sheet with id= 16, first strand: chain 'B' and resid 120 through 125 removed outlier: 3.529A pdb=" N HIS B 131 " --> pdb=" O VAL B 123 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 246 through 250 removed outlier: 3.723A pdb=" N ILE B 281 " --> pdb=" O THR B 246 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE B 283 " --> pdb=" O LEU B 248 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA B 330 " --> pdb=" O ILE B 284 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG B 349 " --> pdb=" O GLY B 221 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 71 through 77 removed outlier: 3.606A pdb=" N GLY C 74 " --> pdb=" O VAL C 114 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS C 125 " --> pdb=" O ALA C 115 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 84 through 90 No H-bonds generated for sheet with id= 19 Processing sheet with id= 20, first strand: chain 'C' and resid 185 through 190 Processing sheet with id= 21, first strand: chain 'C' and resid 209 through 215 removed outlier: 4.095A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA C 294 " --> pdb=" O MET C 248 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 87 through 90 removed outlier: 5.151A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 100 through 104 removed outlier: 3.711A pdb=" N VAL D 113 " --> pdb=" O ALA D 101 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL D 103 " --> pdb=" O TYR D 111 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.530A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA D 260 " --> pdb=" O ASN D 304 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.037A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.652A 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 199 removed outlier: 6.493A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N MET E 275 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 4.388A 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: 4.061A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER F 91 " --> pdb=" O VAL F 151 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 246 through 251 removed outlier: 4.440A pdb=" N THR F 247 " --> pdb=" O PRO F 280 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU F 249 " --> pdb=" O ILE F 282 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG F 350 " --> pdb=" O GLY F 222 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR F 226 " --> pdb=" O ILE F 352 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.744A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU F 134 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'u' and resid 11 through 17 removed outlier: 4.440A pdb=" N LYS u 11 " --> pdb=" O THR u 7 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N PHE u 4 " --> pdb=" O GLU u 64 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N THR u 66 " --> pdb=" O PHE u 4 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N LYS u 6 " --> pdb=" O THR u 66 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N HIS u 68 " --> pdb=" O LYS u 6 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 68 through 72 removed outlier: 5.957A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N MET G 80 " --> pdb=" O HIS G 68 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET G 138 " --> pdb=" O CYS G 154 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY G 142 " --> pdb=" O GLN G 150 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 164 through 169 removed outlier: 6.807A pdb=" N LYS G 164 " --> pdb=" O ARG G 43 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA G 41 " --> pdb=" O THR G 166 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ILE G 50 " --> pdb=" O GLY G 218 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG G 228 " --> pdb=" O VAL G 219 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 68 through 72 removed outlier: 5.958A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET g 138 " --> pdb=" O CYS g 154 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY g 142 " --> pdb=" O GLN g 150 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'g' and resid 164 through 169 removed outlier: 6.806A pdb=" N LYS g 164 " --> pdb=" O ARG g 43 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA g 41 " --> pdb=" O THR g 166 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE g 50 " --> pdb=" O GLY g 218 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG g 228 " --> pdb=" O VAL g 219 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.822A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU H 134 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.553A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.822A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU h 134 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.553A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 33 through 38 removed outlier: 5.575A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU I 48 " --> pdb=" O THR I 33 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE I 37 " --> pdb=" O LEU I 44 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU I 44 " --> pdb=" O ILE I 37 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'I' and resid 72 through 78 removed outlier: 4.113A pdb=" N ALA I 73 " --> pdb=" O ILE I 137 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY I 157 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'i' and resid 33 through 38 removed outlier: 5.576A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU i 48 " --> pdb=" O THR i 33 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE i 37 " --> pdb=" O LEU i 44 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU i 44 " --> pdb=" O ILE i 37 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'i' and resid 72 through 78 removed outlier: 4.113A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY i 157 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 62 through 65 removed outlier: 3.786A pdb=" N CYS J 63 " --> pdb=" O MET J 71 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.792A pdb=" N ILE J 161 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'j' and resid 62 through 65 removed outlier: 3.786A pdb=" N CYS j 63 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.792A pdb=" N ILE j 161 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'K' and resid 66 through 70 removed outlier: 6.528A pdb=" N LYS K 66 " --> pdb=" O MET K 78 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET K 78 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ASP K 157 " --> pdb=" O THR K 161 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'K' and resid 167 through 171 Processing sheet with id= 49, first strand: chain 'k' and resid 66 through 70 removed outlier: 6.528A pdb=" N LYS k 66 " --> pdb=" O MET k 78 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET k 78 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ASP k 157 " --> pdb=" O THR k 161 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'k' and resid 167 through 171 Processing sheet with id= 51, first strand: chain 'L' and resid 69 through 75 removed outlier: 5.963A pdb=" N HIS L 69 " --> pdb=" O TYR L 137 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLY L 131 " --> pdb=" O ALA L 75 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.884A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'l' and resid 69 through 75 removed outlier: 5.964A pdb=" N HIS l 69 " --> pdb=" O TYR l 137 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLY l 131 " --> pdb=" O ALA l 75 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.884A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.645A pdb=" N PHE M 67 " --> pdb=" O MET M 75 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET M 136 " --> pdb=" O ALA M 76 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'M' and resid 161 through 166 removed outlier: 7.214A pdb=" N TRP M 161 " --> pdb=" O ARG M 40 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL M 53 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.645A pdb=" N PHE m 67 " --> pdb=" O MET m 75 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N MET m 136 " --> pdb=" O ALA m 76 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'm' and resid 161 through 166 removed outlier: 7.214A pdb=" N TRP m 161 " --> pdb=" O ARG m 40 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL m 53 " --> pdb=" O ALA m 208 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.771A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.455A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.771A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.456A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.402A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.409A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.431A 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: 6.401A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.409A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.651A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N LYS P 118 " --> pdb=" O ASP P 113 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.398A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.651A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N LYS p 118 " --> pdb=" O ASP p 113 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.397A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.706A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N LEU Q 45 " --> pdb=" O LEU Q 103 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N LEU Q 103 " --> pdb=" O LEU Q 45 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL Q 47 " --> pdb=" O ASN Q 101 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'Q' and resid 129 through 133 removed outlier: 3.521A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N TYR Q 3 " --> pdb=" O ASP Q 18 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP Q 18 " --> pdb=" O TYR Q 3 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY Q 187 " --> pdb=" O ASP Q 184 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.707A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N LEU q 45 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N LEU q 103 " --> pdb=" O LEU q 45 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL q 47 " --> pdb=" O ASN q 101 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'q' and resid 129 through 133 removed outlier: 3.521A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N TYR q 3 " --> pdb=" O ASP q 18 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP q 18 " --> pdb=" O TYR q 3 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY q 187 " --> pdb=" O ASP q 184 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.410A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.439A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.411A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.438A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.707A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.822A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 's' and resid 49 through 56 removed outlier: 6.707A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 's' and resid 135 through 139 removed outlier: 5.822A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.549A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.074A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 't' and resid 42 through 45 removed outlier: 3.549A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 't' and resid 136 through 139 removed outlier: 4.074A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.161A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) 4717 hydrogen bonds defined for protein. 14082 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: 51.86 Time building geometry restraints manager: 34.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 17879 1.30 - 1.43: 26340 1.43 - 1.56: 60940 1.56 - 1.70: 27 1.70 - 1.83: 1006 Bond restraints: 106192 Sorted by residual: bond pdb=" N UNK v 7 " pdb=" CA UNK v 7 " ideal model delta sigma weight residual 1.458 1.269 0.189 1.90e-02 2.77e+03 9.90e+01 bond pdb=" CA UNK v 7 " pdb=" CB UNK v 7 " ideal model delta sigma weight residual 1.530 1.332 0.198 2.00e-02 2.50e+03 9.78e+01 bond pdb=" CA LYS c 273 " pdb=" C LYS c 273 " ideal model delta sigma weight residual 1.523 1.651 -0.128 1.34e-02 5.57e+03 9.13e+01 bond pdb=" C4 ATP C 501 " pdb=" C5 ATP C 501 " ideal model delta sigma weight residual 1.388 1.470 -0.082 1.00e-02 1.00e+04 6.74e+01 bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.469 -0.081 1.00e-02 1.00e+04 6.52e+01 ... (remaining 106187 not shown) Histogram of bond angle deviations from ideal: 96.95 - 106.03: 2225 106.03 - 115.10: 64554 115.10 - 124.18: 74830 124.18 - 133.26: 1918 133.26 - 142.34: 101 Bond angle restraints: 143628 Sorted by residual: angle pdb=" PB ATP E 401 " pdb=" O3B ATP E 401 " pdb=" PG ATP E 401 " ideal model delta sigma weight residual 139.87 119.15 20.72 1.00e+00 1.00e+00 4.29e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 116.24 20.59 1.00e+00 1.00e+00 4.24e+02 angle pdb=" PB ATP C 501 " pdb=" O3B ATP C 501 " pdb=" PG ATP C 501 " ideal model delta sigma weight residual 139.87 120.79 19.08 1.00e+00 1.00e+00 3.64e+02 angle pdb=" PA ATP E 401 " pdb=" O3A ATP E 401 " pdb=" PB ATP E 401 " ideal model delta sigma weight residual 136.83 118.61 18.22 1.00e+00 1.00e+00 3.32e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 122.10 17.77 1.00e+00 1.00e+00 3.16e+02 ... (remaining 143623 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.50: 63797 32.50 - 65.00: 808 65.00 - 97.50: 105 97.50 - 130.00: 1 130.00 - 162.49: 4 Dihedral angle restraints: 64715 sinusoidal: 25773 harmonic: 38942 Sorted by residual: dihedral pdb=" CA ARG f 807 " pdb=" C ARG f 807 " pdb=" N ASN f 808 " pdb=" CA ASN f 808 " ideal model delta harmonic sigma weight residual -180.00 -114.23 -65.77 0 5.00e+00 4.00e-02 1.73e+02 dihedral pdb=" CA ALA c 271 " pdb=" C ALA c 271 " pdb=" N ILE c 272 " pdb=" CA ILE c 272 " ideal model delta harmonic sigma weight residual -180.00 -121.28 -58.72 0 5.00e+00 4.00e-02 1.38e+02 dihedral pdb=" CA MET d 255 " pdb=" C MET d 255 " pdb=" N ILE d 256 " pdb=" CA ILE d 256 " ideal model delta harmonic sigma weight residual 180.00 127.30 52.70 0 5.00e+00 4.00e-02 1.11e+02 ... (remaining 64712 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.141: 16082 0.141 - 0.283: 238 0.283 - 0.424: 13 0.424 - 0.565: 0 0.565 - 0.707: 1 Chirality restraints: 16334 Sorted by residual: chirality pdb=" CA UNK v 7 " pdb=" N UNK v 7 " pdb=" C UNK v 7 " pdb=" CB UNK v 7 " both_signs ideal model delta sigma weight residual False 2.52 1.81 0.71 2.00e-01 2.50e+01 1.25e+01 chirality pdb=" CB ILE d 256 " pdb=" CA ILE d 256 " pdb=" CG1 ILE d 256 " pdb=" CG2 ILE d 256 " both_signs ideal model delta sigma weight residual False 2.64 2.23 0.41 2.00e-01 2.50e+01 4.22e+00 chirality pdb=" CB ILE f 809 " pdb=" CA ILE f 809 " pdb=" CG1 ILE f 809 " pdb=" CG2 ILE f 809 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.03e+00 ... (remaining 16331 not shown) Planarity restraints: 18582 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP f 755 " 0.078 5.00e-02 4.00e+02 1.20e-01 2.29e+01 pdb=" N PRO f 756 " -0.207 5.00e-02 4.00e+02 pdb=" CA PRO f 756 " 0.062 5.00e-02 4.00e+02 pdb=" CD PRO f 756 " 0.066 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR f 681 " -0.039 2.00e-02 2.50e+03 2.70e-02 1.46e+01 pdb=" CG TYR f 681 " 0.062 2.00e-02 2.50e+03 pdb=" CD1 TYR f 681 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR f 681 " -0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR f 681 " -0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR f 681 " -0.008 2.00e-02 2.50e+03 pdb=" CZ TYR f 681 " -0.006 2.00e-02 2.50e+03 pdb=" OH TYR f 681 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG A 284 " 0.018 2.00e-02 2.50e+03 3.62e-02 1.31e+01 pdb=" C ARG A 284 " -0.063 2.00e-02 2.50e+03 pdb=" O ARG A 284 " 0.024 2.00e-02 2.50e+03 pdb=" N PHE A 285 " 0.021 2.00e-02 2.50e+03 ... (remaining 18579 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 1337 2.65 - 3.21: 91773 3.21 - 3.78: 156340 3.78 - 4.34: 213082 4.34 - 4.90: 343331 Nonbonded interactions: 805863 Sorted by model distance: nonbonded pdb=" O3B ATP D 501 " pdb="MG MG D 502 " model vdw 2.089 2.170 nonbonded pdb=" O1B ATP C 501 " pdb="MG MG C 502 " model vdw 2.096 2.170 nonbonded pdb=" O1B ATP D 501 " pdb="MG MG D 502 " model vdw 2.115 2.170 nonbonded pdb=" O2G ATP E 401 " pdb="MG MG E 402 " model vdw 2.126 2.170 nonbonded pdb=" OD2 ASP c 126 " pdb="ZN ZN c 401 " model vdw 2.143 2.230 ... (remaining 805858 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' 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' } 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: 12.250 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: 46.120 Check model and map are aligned: 1.180 Set scattering table: 0.750 Process input model: 276.170 Find NCS groups from input model: 6.410 Set up NCS constraints: 1.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 346.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7742 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 0.198 106192 Z= 0.353 Angle : 0.976 21.629 143628 Z= 0.537 Chirality : 0.054 0.707 16334 Planarity : 0.007 0.120 18582 Dihedral : 10.921 162.494 39641 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.61 % Favored : 91.10 % Rotamer: Outliers : 0.43 % Allowed : 4.18 % Favored : 95.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.85 % Twisted General : 0.20 % 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: -5.41 (0.05), residues: 13292 helix: -4.10 (0.03), residues: 5846 sheet: -1.97 (0.11), residues: 1859 loop : -3.43 (0.07), residues: 5587 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.003 TRP U 770 HIS 0.017 0.002 HIS e 63 PHE 0.041 0.003 PHE W 403 TYR 0.062 0.003 TYR f 681 ARG 0.012 0.001 ARG f 763 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1170 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1122 time to evaluate : 9.589 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 118 LEU cc_start: 0.6582 (OUTLIER) cc_final: 0.6308 (pp) REVERT: U 188 MET cc_start: 0.7293 (tpp) cc_final: 0.6940 (mmm) REVERT: W 413 ILE cc_start: 0.9177 (OUTLIER) cc_final: 0.8976 (pt) REVERT: W 430 GLN cc_start: 0.8680 (tp40) cc_final: 0.8427 (tm-30) REVERT: X 126 ARG cc_start: 0.7969 (ptm-80) cc_final: 0.7641 (mtm180) REVERT: X 127 GLN cc_start: 0.7687 (mt0) cc_final: 0.6272 (mm-40) REVERT: X 130 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7462 (mt-10) REVERT: X 416 ASN cc_start: 0.8441 (p0) cc_final: 0.7861 (t0) REVERT: Y 191 ILE cc_start: 0.4224 (tp) cc_final: 0.3717 (tp) REVERT: Y 282 MET cc_start: 0.7366 (tpp) cc_final: 0.6672 (tpp) REVERT: a 137 ASP cc_start: 0.8894 (t70) cc_final: 0.8560 (m-30) REVERT: a 228 THR cc_start: 0.8534 (p) cc_final: 0.8330 (t) REVERT: a 312 MET cc_start: 0.8781 (mtm) cc_final: 0.8428 (mtp) REVERT: b 181 ASP cc_start: 0.7883 (m-30) cc_final: 0.7664 (p0) REVERT: c 270 LEU cc_start: 0.7705 (OUTLIER) cc_final: 0.7404 (mt) REVERT: e 60 LEU cc_start: 0.7812 (mm) cc_final: 0.7114 (tt) REVERT: f 1 MET cc_start: 0.0338 (mpp) cc_final: -0.0051 (mmp) REVERT: f 196 MET cc_start: 0.2402 (tmt) cc_final: 0.1632 (mtp) REVERT: f 416 MET cc_start: -0.0664 (mtm) cc_final: -0.0978 (mmm) REVERT: f 473 ASN cc_start: 0.5220 (p0) cc_final: 0.4995 (t0) REVERT: f 505 MET cc_start: -0.2915 (tpp) cc_final: -0.3494 (mtp) REVERT: f 512 MET cc_start: 0.4436 (tpt) cc_final: 0.3196 (ttm) REVERT: f 688 ARG cc_start: 0.2915 (mpt180) cc_final: 0.2670 (mtt90) REVERT: f 727 PHE cc_start: 0.3373 (t80) cc_final: 0.3066 (t80) REVERT: A 362 MET cc_start: 0.7896 (ptm) cc_final: 0.7673 (ptp) REVERT: B 312 LEU cc_start: 0.9075 (tp) cc_final: 0.8803 (pp) REVERT: D 384 MET cc_start: 0.8399 (mmt) cc_final: 0.8173 (ppp) REVERT: F 296 PHE cc_start: 0.6138 (m-10) cc_final: 0.5881 (m-80) REVERT: u 9 THR cc_start: 0.4037 (p) cc_final: 0.3686 (m) REVERT: G 74 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6796 (mm-30) REVERT: G 113 MET cc_start: 0.9514 (mmp) cc_final: 0.9305 (mmm) REVERT: J 176 TYR cc_start: 0.5558 (m-10) cc_final: 0.5207 (m-10) REVERT: K 107 MET cc_start: 0.7916 (ttm) cc_final: 0.7329 (ttm) REVERT: N 147 MET cc_start: 0.8537 (mtt) cc_final: 0.8330 (mtt) REVERT: S 158 MET cc_start: 0.6898 (mtm) cc_final: 0.6393 (mtm) REVERT: h 159 LYS cc_start: 0.8893 (mttm) cc_final: 0.8213 (tmtt) REVERT: i 3 ARG cc_start: 0.7139 (ptm160) cc_final: 0.6927 (ttp80) REVERT: q 74 GLU cc_start: 0.7056 (tt0) cc_final: 0.6694 (tt0) outliers start: 48 outliers final: 5 residues processed: 1168 average time/residue: 1.1058 time to fit residues: 2159.6665 Evaluate side-chains 634 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 626 time to evaluate : 9.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 118 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain L residue 205 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 1117 optimal weight: 30.0000 chunk 1002 optimal weight: 4.9990 chunk 556 optimal weight: 20.0000 chunk 342 optimal weight: 8.9990 chunk 676 optimal weight: 40.0000 chunk 535 optimal weight: 20.0000 chunk 1036 optimal weight: 6.9990 chunk 401 optimal weight: 10.0000 chunk 630 optimal weight: 20.0000 chunk 771 optimal weight: 5.9990 chunk 1201 optimal weight: 7.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 107 HIS U 218 GLN U 366 HIS ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 412 HIS ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 721 HIS U 749 GLN ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 198 GLN ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 318 GLN V 319 HIS ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 365 GLN V 453 HIS ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN W 362 ASN W 454 ASN X 48 GLN X 178 HIS ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 349 HIS Y 48 ASN Y 136 HIS ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 251 HIS Y 302 HIS Z 96 HIS ** Z 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 18 GLN ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 52 GLN a 152 HIS a 249 GLN a 264 ASN a 287 ASN a 332 HIS b 30 GLN ** b 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN c 197 ASN c 199 HIS ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 221 HIS ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 46 GLN d 96 HIS d 97 GLN d 116 HIS d 141 GLN f 14 GLN f 43 GLN f 112 ASN f 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 180 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 327 ASN f 352 HIS ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 396 ASN f 457 ASN f 531 ASN f 565 ASN ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 815 HIS A 150 HIS ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 197 HIS A 293 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS ** B 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 GLN C 90 HIS C 171 HIS ** C 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 332 HIS ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 HIS D 187 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 302 ASN ** E 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 194 ASN E 226 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 300 HIS ** E 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 GLN ** F 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 ASN ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 307 GLN ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 323 ASN F 333 ASN H 102 GLN H 112 GLN I 53 HIS I 109 GLN ** I 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 GLN K 99 HIS K 155 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 221 GLN K 224 GLN L 68 ASN M 72 HIS M 97 ASN ** M 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 63 ASN Q 71 ASN Q 101 ASN h 112 GLN h 189 HIS i 53 HIS i 109 GLN i 119 GLN ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 18 GLN j 116 GLN ** j 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 HIS k 155 HIS k 214 ASN l 68 ASN m 72 HIS m 97 ASN ** m 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 154 GLN q 71 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 101 ASN q 132 HIS Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.2437 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 106192 Z= 0.326 Angle : 0.736 26.753 143628 Z= 0.381 Chirality : 0.044 0.257 16334 Planarity : 0.006 0.113 18582 Dihedral : 6.849 167.236 14749 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.96 % Favored : 91.84 % Rotamer: Outliers : 1.63 % Allowed : 7.94 % Favored : 90.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.16 (0.06), residues: 13292 helix: -1.40 (0.06), residues: 6023 sheet: -1.43 (0.12), residues: 1845 loop : -3.11 (0.07), residues: 5424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP U 770 HIS 0.013 0.001 HIS e 63 PHE 0.032 0.002 PHE W 309 TYR 0.026 0.002 TYR Q 59 ARG 0.017 0.001 ARG Y 358 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 807 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 626 time to evaluate : 9.928 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: U 55 ARG cc_start: 0.7892 (pmt-80) cc_final: 0.7012 (tpt90) REVERT: U 188 MET cc_start: 0.7435 (tpp) cc_final: 0.7084 (mmm) REVERT: U 797 MET cc_start: 0.6673 (tpt) cc_final: 0.5651 (tmm) REVERT: U 894 MET cc_start: 0.7766 (tpt) cc_final: 0.7139 (tmm) REVERT: V 129 ASP cc_start: 0.6404 (m-30) cc_final: 0.6163 (m-30) REVERT: W 430 GLN cc_start: 0.8781 (tp40) cc_final: 0.8483 (tm-30) REVERT: X 130 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7151 (mt-10) REVERT: Y 95 LEU cc_start: 0.5317 (mm) cc_final: 0.5058 (tp) REVERT: Z 78 MET cc_start: 0.8154 (mmt) cc_final: 0.6485 (mmt) REVERT: Z 145 HIS cc_start: 0.6052 (t-90) cc_final: 0.5549 (m-70) REVERT: b 181 ASP cc_start: 0.8003 (m-30) cc_final: 0.7798 (p0) REVERT: f 1 MET cc_start: 0.0657 (mpp) cc_final: 0.0171 (mmp) REVERT: f 271 MET cc_start: 0.5257 (mmt) cc_final: 0.4936 (ptp) REVERT: f 473 ASN cc_start: 0.5266 (p0) cc_final: 0.5047 (t0) REVERT: f 505 MET cc_start: -0.2801 (tpp) cc_final: -0.3308 (mpp) REVERT: f 512 MET cc_start: 0.4308 (tpt) cc_final: 0.3211 (ttm) REVERT: f 688 ARG cc_start: 0.3069 (mpt180) cc_final: 0.2714 (mtt90) REVERT: f 809 ILE cc_start: 0.0858 (OUTLIER) cc_final: 0.0594 (tp) REVERT: A 323 ARG cc_start: 0.7254 (ptm160) cc_final: 0.6966 (ptt-90) REVERT: A 362 MET cc_start: 0.7913 (ptm) cc_final: 0.7536 (ptp) REVERT: C 139 MET cc_start: 0.5758 (mmp) cc_final: 0.5219 (mpp) REVERT: C 248 MET cc_start: 0.8522 (mmm) cc_final: 0.8307 (mmm) REVERT: D 384 MET cc_start: 0.8531 (mmt) cc_final: 0.8250 (tmm) REVERT: E 275 MET cc_start: 0.7850 (ptp) cc_final: 0.7576 (ptp) REVERT: F 69 MET cc_start: 0.8176 (tpt) cc_final: 0.7944 (tpt) REVERT: u 1 MET cc_start: 0.5244 (ptm) cc_final: 0.3690 (ppp) REVERT: u 36 ILE cc_start: 0.5964 (mm) cc_final: 0.5048 (mt) REVERT: u 68 HIS cc_start: 0.7515 (m-70) cc_final: 0.7263 (m90) REVERT: I 6 ASP cc_start: 0.7981 (OUTLIER) cc_final: 0.7634 (m-30) REVERT: J 176 TYR cc_start: 0.5861 (m-10) cc_final: 0.5420 (m-10) REVERT: L 88 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8234 (mpp) REVERT: P 131 MET cc_start: 0.7408 (tmm) cc_final: 0.6889 (tmm) REVERT: h 159 LYS cc_start: 0.8670 (mttm) cc_final: 0.8104 (tmtt) REVERT: l 26 MET cc_start: 0.7932 (mmt) cc_final: 0.7649 (mmt) outliers start: 181 outliers final: 72 residues processed: 766 average time/residue: 0.8976 time to fit residues: 1210.6770 Evaluate side-chains 631 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 556 time to evaluate : 9.674 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 51 ASP Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 223 LYS Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 108 CYS Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 280 ASP Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain a residue 52 GLN Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 137 VAL Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 722 SER Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 138 MET Chi-restraints excluded: chain A residue 204 LEU Chi-restraints excluded: chain A residue 309 PHE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 230 VAL Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 65 GLU Chi-restraints excluded: chain F residue 285 ILE Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain K residue 12 VAL Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain g residue 210 PHE Chi-restraints excluded: chain h residue 206 ASP Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 215 TRP Chi-restraints excluded: chain o residue 181 ASN Chi-restraints excluded: chain t residue 214 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 667 optimal weight: 5.9990 chunk 372 optimal weight: 30.0000 chunk 999 optimal weight: 10.0000 chunk 818 optimal weight: 9.9990 chunk 331 optimal weight: 0.0770 chunk 1203 optimal weight: 6.9990 chunk 1300 optimal weight: 20.0000 chunk 1071 optimal weight: 8.9990 chunk 1193 optimal weight: 5.9990 chunk 410 optimal weight: 50.0000 chunk 965 optimal weight: 2.9990 overall best weight: 4.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 450 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 888 GLN V 33 GLN ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS V 326 GLN V 473 GLN W 84 ASN ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 262 ASN ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN Y 273 GLN Z 7 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 52 GLN a 143 ASN b 99 HIS ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 47 GLN e 54 ASN ** f 14 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 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 619 HIS ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 254 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 76 ASN ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 190 HIS ** M 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 221 ASN P 93 ASN R 38 ASN i 95 GLN ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 154 HIS l 21 GLN m 221 ASN p 93 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7864 moved from start: 0.2919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 106192 Z= 0.225 Angle : 0.649 25.751 143628 Z= 0.329 Chirality : 0.043 0.185 16334 Planarity : 0.004 0.104 18582 Dihedral : 6.479 168.358 14743 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.06 % Favored : 91.80 % Rotamer: Outliers : 1.91 % Allowed : 8.88 % Favored : 89.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.08 % 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: -2.09 (0.07), residues: 13292 helix: -0.17 (0.07), residues: 6015 sheet: -1.10 (0.12), residues: 1863 loop : -2.94 (0.08), residues: 5414 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP d 9 HIS 0.025 0.001 HIS D 74 PHE 0.025 0.001 PHE W 309 TYR 0.037 0.001 TYR f 681 ARG 0.009 0.000 ARG Y 38 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 795 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 583 time to evaluate : 9.725 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: U 55 ARG cc_start: 0.7879 (pmt-80) cc_final: 0.6921 (tpt90) REVERT: U 797 MET cc_start: 0.6592 (tpt) cc_final: 0.5588 (tmm) REVERT: U 894 MET cc_start: 0.7762 (tpt) cc_final: 0.7293 (tmm) REVERT: V 129 ASP cc_start: 0.6480 (m-30) cc_final: 0.6254 (m-30) REVERT: W 430 GLN cc_start: 0.8751 (tp40) cc_final: 0.8493 (tm-30) REVERT: X 130 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7279 (mt-10) REVERT: Y 73 MET cc_start: 0.9000 (ppp) cc_final: 0.8790 (ppp) REVERT: Y 200 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.9073 (mp) REVERT: Z 145 HIS cc_start: 0.6098 (t-90) cc_final: 0.5562 (m-70) REVERT: b 181 ASP cc_start: 0.8001 (m-30) cc_final: 0.7762 (p0) REVERT: c 54 MET cc_start: 0.8653 (tmm) cc_final: 0.8292 (tmm) REVERT: c 265 MET cc_start: 0.8181 (mmp) cc_final: 0.7972 (mmm) REVERT: f 1 MET cc_start: 0.0837 (mpp) cc_final: 0.0321 (mmp) REVERT: f 58 MET cc_start: 0.0362 (mmm) cc_final: -0.0987 (mtt) REVERT: f 196 MET cc_start: 0.1716 (tmt) cc_final: 0.1204 (tpt) REVERT: f 271 MET cc_start: 0.5081 (mmt) cc_final: 0.4875 (ptp) REVERT: f 416 MET cc_start: -0.1554 (mtp) cc_final: -0.2117 (mmm) REVERT: f 505 MET cc_start: -0.2775 (tpp) cc_final: -0.3169 (mpp) REVERT: f 512 MET cc_start: 0.3946 (tpt) cc_final: 0.2077 (mmt) REVERT: f 688 ARG cc_start: 0.3116 (mpt180) cc_final: 0.2747 (mtt90) REVERT: f 811 LEU cc_start: 0.2528 (OUTLIER) cc_final: 0.2066 (mp) REVERT: f 825 MET cc_start: -0.2326 (ttm) cc_final: -0.3414 (ttm) REVERT: A 362 MET cc_start: 0.8007 (ptm) cc_final: 0.7609 (ptp) REVERT: C 139 MET cc_start: 0.5353 (mmp) cc_final: 0.5125 (mmt) REVERT: C 250 GLU cc_start: 0.8074 (tp30) cc_final: 0.7687 (tp30) REVERT: C 251 ILE cc_start: 0.8607 (OUTLIER) cc_final: 0.8196 (tp) REVERT: D 384 MET cc_start: 0.8518 (mmt) cc_final: 0.8252 (tmm) REVERT: F 217 ILE cc_start: 0.7805 (OUTLIER) cc_final: 0.7415 (pt) REVERT: F 296 PHE cc_start: 0.6652 (m-80) cc_final: 0.6445 (m-10) REVERT: F 366 MET cc_start: 0.8425 (ppp) cc_final: 0.8056 (ptp) REVERT: u 1 MET cc_start: 0.5092 (ptm) cc_final: 0.3541 (ppp) REVERT: u 27 LYS cc_start: 0.8311 (mtmt) cc_final: 0.8109 (mtmm) REVERT: u 36 ILE cc_start: 0.6084 (mm) cc_final: 0.5271 (pt) REVERT: u 68 HIS cc_start: 0.7471 (m-70) cc_final: 0.7238 (m90) REVERT: I 6 ASP cc_start: 0.7943 (OUTLIER) cc_final: 0.7590 (m-30) REVERT: J 176 TYR cc_start: 0.5727 (m-10) cc_final: 0.5312 (m-10) REVERT: L 88 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8021 (mpp) REVERT: M 150 MET cc_start: 0.8326 (tmm) cc_final: 0.7954 (tmm) REVERT: Q 190 ASP cc_start: 0.8436 (OUTLIER) cc_final: 0.8205 (m-30) REVERT: h 159 LYS cc_start: 0.8604 (mttm) cc_final: 0.8117 (tmtt) REVERT: i 234 GLU cc_start: 0.8543 (OUTLIER) cc_final: 0.8343 (mt-10) REVERT: k 225 ASN cc_start: 0.7969 (p0) cc_final: 0.7681 (p0) REVERT: n 116 MET cc_start: 0.8601 (mtt) cc_final: 0.8192 (mtt) outliers start: 212 outliers final: 88 residues processed: 760 average time/residue: 0.9021 time to fit residues: 1205.7666 Evaluate side-chains 642 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 546 time to evaluate : 9.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 223 LYS Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 60 MET Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 200 LEU Chi-restraints excluded: chain Z residue 112 MET Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 309 PHE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 251 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 236 LEU Chi-restraints excluded: chain F residue 285 ILE Chi-restraints excluded: chain F residue 344 ARG Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain K residue 12 VAL Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 190 ASP Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 210 PHE Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 206 ASP Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain i residue 234 GLU Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 22 ILE Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 215 TRP Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 120 MET Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain o residue 181 ASN Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain t residue 21 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 1189 optimal weight: 9.9990 chunk 904 optimal weight: 10.0000 chunk 624 optimal weight: 9.9990 chunk 133 optimal weight: 5.9990 chunk 574 optimal weight: 6.9990 chunk 808 optimal weight: 9.9990 chunk 1207 optimal weight: 4.9990 chunk 1278 optimal weight: 2.9990 chunk 631 optimal weight: 10.0000 chunk 1144 optimal weight: 0.5980 chunk 344 optimal weight: 5.9990 overall best weight: 4.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 450 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 143 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 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 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 782 HIS ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 40 GLN C 48 GLN ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN E 190 GLN ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 262 ASN ** E 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 102 GLN H 109 GLN ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 110 HIS ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 110 HIS p 93 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7881 moved from start: 0.3342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 106192 Z= 0.213 Angle : 0.621 23.984 143628 Z= 0.314 Chirality : 0.042 0.247 16334 Planarity : 0.004 0.097 18582 Dihedral : 6.264 167.668 14743 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.03 % Favored : 91.85 % Rotamer: Outliers : 2.16 % Allowed : 9.63 % Favored : 88.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.07 % 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: -1.53 (0.07), residues: 13292 helix: 0.39 (0.07), residues: 6055 sheet: -0.76 (0.12), residues: 1859 loop : -2.82 (0.08), residues: 5378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP X 116 HIS 0.009 0.001 HIS e 63 PHE 0.020 0.001 PHE d 199 TYR 0.024 0.001 TYR D 392 ARG 0.012 0.000 ARG X 126 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 818 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 578 time to evaluate : 9.901 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: U 55 ARG cc_start: 0.7878 (pmt-80) cc_final: 0.6894 (tpt90) REVERT: U 183 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8921 (mt) REVERT: U 654 MET cc_start: 0.8562 (tpp) cc_final: 0.8361 (tpp) REVERT: U 797 MET cc_start: 0.6615 (tpt) cc_final: 0.5467 (tmm) REVERT: V 100 MET cc_start: 0.6371 (mtm) cc_final: 0.6143 (ptt) REVERT: V 102 PRO cc_start: 0.6827 (Cg_exo) cc_final: 0.6343 (Cg_endo) REVERT: V 201 ARG cc_start: 0.8670 (mtt180) cc_final: 0.7988 (ptm160) REVERT: W 366 MET cc_start: 0.8754 (mtp) cc_final: 0.8464 (ptm) REVERT: X 130 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7225 (mt-10) REVERT: a 142 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8089 (mp) REVERT: a 312 MET cc_start: 0.8935 (mtm) cc_final: 0.8717 (mtm) REVERT: b 181 ASP cc_start: 0.8027 (m-30) cc_final: 0.7788 (p0) REVERT: c 284 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8476 (tm) REVERT: f 1 MET cc_start: 0.0823 (mpp) cc_final: 0.0304 (mmp) REVERT: f 58 MET cc_start: 0.0149 (mmm) cc_final: -0.0860 (mtt) REVERT: f 196 MET cc_start: 0.1824 (tmt) cc_final: 0.1240 (tpt) REVERT: f 275 MET cc_start: 0.2346 (tpp) cc_final: 0.1893 (mtm) REVERT: f 416 MET cc_start: -0.1494 (mtp) cc_final: -0.2081 (mmm) REVERT: f 466 LEU cc_start: -0.1177 (OUTLIER) cc_final: -0.1442 (mm) REVERT: f 500 LEU cc_start: 0.3372 (OUTLIER) cc_final: 0.2971 (mt) REVERT: f 505 MET cc_start: -0.2779 (tpp) cc_final: -0.3119 (mpp) REVERT: f 512 MET cc_start: 0.3845 (tpt) cc_final: 0.1872 (mmt) REVERT: f 662 MET cc_start: 0.2262 (ppp) cc_final: 0.1916 (pmm) REVERT: f 688 ARG cc_start: 0.3174 (mpt180) cc_final: 0.2819 (mtt90) REVERT: f 811 LEU cc_start: 0.2365 (OUTLIER) cc_final: 0.1941 (mp) REVERT: A 362 MET cc_start: 0.7995 (ptm) cc_final: 0.7584 (ptp) REVERT: C 250 GLU cc_start: 0.7954 (tp30) cc_final: 0.7430 (tp30) REVERT: C 251 ILE cc_start: 0.8634 (OUTLIER) cc_final: 0.8211 (tp) REVERT: F 69 MET cc_start: 0.8147 (tpt) cc_final: 0.7933 (tpt) REVERT: F 217 ILE cc_start: 0.7890 (OUTLIER) cc_final: 0.7525 (pt) REVERT: u 1 MET cc_start: 0.5103 (ptm) cc_final: 0.3672 (ppp) REVERT: u 36 ILE cc_start: 0.6418 (mm) cc_final: 0.5926 (pt) REVERT: G 231 THR cc_start: 0.8629 (OUTLIER) cc_final: 0.8347 (p) REVERT: I 6 ASP cc_start: 0.7959 (OUTLIER) cc_final: 0.7626 (m-30) REVERT: L 88 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8161 (mpp) REVERT: M 150 MET cc_start: 0.8347 (tmm) cc_final: 0.7946 (tmm) REVERT: Q 190 ASP cc_start: 0.8475 (OUTLIER) cc_final: 0.8258 (m-30) REVERT: h 159 LYS cc_start: 0.8590 (mttm) cc_final: 0.8143 (tmtt) REVERT: k 189 MET cc_start: 0.8729 (mmm) cc_final: 0.8483 (mtp) REVERT: k 225 ASN cc_start: 0.7939 (p0) cc_final: 0.7665 (p0) outliers start: 240 outliers final: 115 residues processed: 782 average time/residue: 0.8931 time to fit residues: 1238.7987 Evaluate side-chains 669 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 542 time to evaluate : 9.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 60 MET Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 109 CYS Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain Y residue 42 MET Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 214 MET Chi-restraints excluded: chain Z residue 198 LEU Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 466 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 722 SER Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain f residue 830 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 204 LEU Chi-restraints excluded: chain A residue 309 PHE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 282 VAL Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 251 ILE Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 273 LYS Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 285 ILE Chi-restraints excluded: chain F residue 344 ARG Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain G residue 231 THR Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain K residue 12 VAL Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 190 ASP Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain g residue 210 PHE Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 206 ASP Chi-restraints excluded: chain i residue 57 ASP Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 144 LEU Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 215 TRP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain o residue 181 ASN Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 1065 optimal weight: 0.8980 chunk 725 optimal weight: 1.9990 chunk 18 optimal weight: 0.9990 chunk 952 optimal weight: 0.9990 chunk 527 optimal weight: 20.0000 chunk 1091 optimal weight: 3.9990 chunk 883 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 653 optimal weight: 7.9990 chunk 1147 optimal weight: 4.9990 chunk 322 optimal weight: 40.0000 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN U 450 HIS ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 281 ASN V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 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 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 848 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 332 ASN ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 95 GLN ** K 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 GLN ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 116 GLN m 110 HIS p 93 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.3556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 106192 Z= 0.148 Angle : 0.593 22.553 143628 Z= 0.296 Chirality : 0.042 0.210 16334 Planarity : 0.004 0.096 18582 Dihedral : 6.037 164.638 14743 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 11.13 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.55 % Favored : 92.33 % Rotamer: Outliers : 1.78 % Allowed : 10.51 % Favored : 87.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.08 % 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: -1.16 (0.07), residues: 13292 helix: 0.72 (0.07), residues: 6040 sheet: -0.58 (0.12), residues: 1863 loop : -2.66 (0.08), residues: 5389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP Z 94 HIS 0.032 0.001 HIS D 74 PHE 0.025 0.001 PHE p 117 TYR 0.021 0.001 TYR m 58 ARG 0.010 0.000 ARG B 268 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 771 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 573 time to evaluate : 9.807 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: U 55 ARG cc_start: 0.7893 (pmt-80) cc_final: 0.6899 (tpt90) REVERT: U 183 LEU cc_start: 0.9181 (OUTLIER) cc_final: 0.8954 (mt) REVERT: U 654 MET cc_start: 0.8612 (tpp) cc_final: 0.8360 (tpp) REVERT: U 797 MET cc_start: 0.6563 (tpt) cc_final: 0.5345 (tmm) REVERT: V 100 MET cc_start: 0.6390 (mtm) cc_final: 0.6143 (ptt) REVERT: V 102 PRO cc_start: 0.6793 (Cg_exo) cc_final: 0.6308 (Cg_endo) REVERT: V 132 LEU cc_start: 0.9095 (mt) cc_final: 0.8798 (tt) REVERT: W 60 MET cc_start: 0.1566 (OUTLIER) cc_final: 0.1077 (mmt) REVERT: X 130 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7210 (mt-10) REVERT: a 142 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8184 (mp) REVERT: a 188 LEU cc_start: 0.5956 (OUTLIER) cc_final: 0.5604 (pp) REVERT: a 312 MET cc_start: 0.8962 (mtm) cc_final: 0.8701 (mtm) REVERT: b 181 ASP cc_start: 0.8007 (m-30) cc_final: 0.7792 (p0) REVERT: c 54 MET cc_start: 0.8641 (tmm) cc_final: 0.8437 (tmm) REVERT: c 284 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8403 (tm) REVERT: f 1 MET cc_start: 0.0972 (mpp) cc_final: 0.0437 (mmp) REVERT: f 58 MET cc_start: -0.0075 (mmm) cc_final: -0.0849 (mtt) REVERT: f 196 MET cc_start: 0.1765 (tmt) cc_final: 0.1164 (tpt) REVERT: f 416 MET cc_start: -0.1512 (mtp) cc_final: -0.2102 (mmm) REVERT: f 500 LEU cc_start: 0.3633 (OUTLIER) cc_final: 0.3267 (mt) REVERT: f 505 MET cc_start: -0.2861 (tpp) cc_final: -0.3260 (mpp) REVERT: f 512 MET cc_start: 0.3781 (tpt) cc_final: 0.1757 (mmt) REVERT: f 688 ARG cc_start: 0.3147 (mpt180) cc_final: 0.2853 (mtt180) REVERT: f 811 LEU cc_start: 0.2234 (OUTLIER) cc_final: 0.1708 (mp) REVERT: A 164 MET cc_start: 0.1336 (mmm) cc_final: 0.0410 (mtp) REVERT: A 362 MET cc_start: 0.8004 (ptm) cc_final: 0.7585 (ptp) REVERT: B 122 ILE cc_start: 0.8493 (OUTLIER) cc_final: 0.8254 (mt) REVERT: B 225 TYR cc_start: 0.7681 (OUTLIER) cc_final: 0.7255 (p90) REVERT: B 371 ARG cc_start: 0.6399 (OUTLIER) cc_final: 0.5800 (pmt-80) REVERT: B 372 MET cc_start: 0.2287 (OUTLIER) cc_final: 0.1955 (ptm) REVERT: B 405 MET cc_start: 0.7606 (ptp) cc_final: 0.7365 (ptp) REVERT: C 250 GLU cc_start: 0.7803 (tp30) cc_final: 0.7514 (tp30) REVERT: D 230 VAL cc_start: 0.8928 (t) cc_final: 0.8508 (m) REVERT: D 274 ARG cc_start: 0.7336 (OUTLIER) cc_final: 0.7123 (ptp90) REVERT: F 69 MET cc_start: 0.8231 (tpt) cc_final: 0.8004 (tpt) REVERT: F 217 ILE cc_start: 0.7890 (OUTLIER) cc_final: 0.7514 (pt) REVERT: F 296 PHE cc_start: 0.6506 (m-80) cc_final: 0.5813 (m-10) REVERT: F 366 MET cc_start: 0.8464 (ppp) cc_final: 0.8019 (ptp) REVERT: u 1 MET cc_start: 0.5071 (ptm) cc_final: 0.3677 (ppp) REVERT: u 36 ILE cc_start: 0.6234 (mm) cc_final: 0.5727 (pt) REVERT: G 231 THR cc_start: 0.8650 (OUTLIER) cc_final: 0.8370 (p) REVERT: I 6 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7616 (m-30) REVERT: L 46 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9020 (pp) REVERT: L 88 MET cc_start: 0.8921 (OUTLIER) cc_final: 0.8227 (mpp) REVERT: M 150 MET cc_start: 0.8315 (tmm) cc_final: 0.7956 (tmm) REVERT: Q 190 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8217 (m-30) REVERT: h 159 LYS cc_start: 0.8508 (mttm) cc_final: 0.8049 (tmtt) REVERT: n 116 MET cc_start: 0.8545 (mtt) cc_final: 0.8188 (mtp) REVERT: o 64 GLU cc_start: 0.8547 (tp30) cc_final: 0.8326 (tm-30) outliers start: 198 outliers final: 106 residues processed: 738 average time/residue: 0.9084 time to fit residues: 1186.2175 Evaluate side-chains 666 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 542 time to evaluate : 9.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 60 MET Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 214 MET Chi-restraints excluded: chain Y residue 301 ILE Chi-restraints excluded: chain Z residue 198 LEU Chi-restraints excluded: chain Z residue 251 LEU Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 539 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 282 VAL Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain D residue 85 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 285 ILE Chi-restraints excluded: chain F residue 344 ARG Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain G residue 231 THR Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 190 ASP Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 206 ASP Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain m residue 215 TRP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 86 MET Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain o residue 6 VAL Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 164 LEU Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 430 optimal weight: 20.0000 chunk 1151 optimal weight: 7.9990 chunk 252 optimal weight: 8.9990 chunk 750 optimal weight: 9.9990 chunk 315 optimal weight: 30.0000 chunk 1280 optimal weight: 9.9990 chunk 1062 optimal weight: 7.9990 chunk 592 optimal weight: 20.0000 chunk 106 optimal weight: 7.9990 chunk 423 optimal weight: 8.9990 chunk 672 optimal weight: 10.0000 overall best weight: 8.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 91 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN U 464 GLN U 595 ASN ** U 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 124 ASN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN W 453 HIS ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 365 GLN Z 12 HIS ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 143 ASN ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 219 HIS a 290 GLN a 370 GLN b 30 GLN b 142 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN f 750 GLN ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN ** A 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 ASN ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 377 HIS ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 257 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS ** E 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 207 ASN ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 316 GLN I 109 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 221 GLN L 4 ASN L 21 GLN ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 71 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 196 HIS T 81 HIS ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN n 154 GLN p 93 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7972 moved from start: 0.4116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.083 106192 Z= 0.365 Angle : 0.721 22.816 143628 Z= 0.367 Chirality : 0.045 0.206 16334 Planarity : 0.005 0.096 18582 Dihedral : 6.352 167.942 14743 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 14.76 Ramachandran Plot: Outliers : 0.10 % Allowed : 9.25 % Favored : 90.65 % Rotamer: Outliers : 2.29 % Allowed : 10.82 % Favored : 86.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.07), residues: 13292 helix: 0.64 (0.07), residues: 6067 sheet: -0.64 (0.12), residues: 1933 loop : -2.68 (0.08), residues: 5292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP Z 94 HIS 0.027 0.002 HIS Y 291 PHE 0.028 0.002 PHE d 199 TYR 0.041 0.002 TYR m 125 ARG 0.014 0.001 ARG g 132 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 804 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 549 time to evaluate : 9.823 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: U 55 ARG cc_start: 0.7837 (pmt-80) cc_final: 0.6923 (tpt90) REVERT: U 654 MET cc_start: 0.8687 (tpp) cc_final: 0.8431 (tpp) REVERT: U 797 MET cc_start: 0.6739 (tpt) cc_final: 0.5472 (tmm) REVERT: V 100 MET cc_start: 0.6401 (mtm) cc_final: 0.6161 (ptt) REVERT: V 102 PRO cc_start: 0.6729 (Cg_exo) cc_final: 0.6251 (Cg_endo) REVERT: X 130 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7300 (mt-10) REVERT: a 142 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8231 (mp) REVERT: a 188 LEU cc_start: 0.6324 (OUTLIER) cc_final: 0.5939 (pp) REVERT: a 312 MET cc_start: 0.9000 (mtm) cc_final: 0.8747 (mtm) REVERT: b 181 ASP cc_start: 0.8041 (m-30) cc_final: 0.7799 (p0) REVERT: f 1 MET cc_start: 0.0969 (mpp) cc_final: 0.0417 (mmp) REVERT: f 58 MET cc_start: -0.0124 (mmm) cc_final: -0.0613 (mtt) REVERT: f 131 MET cc_start: -0.2073 (mmp) cc_final: -0.2764 (mmm) REVERT: f 196 MET cc_start: 0.1607 (tmt) cc_final: 0.1013 (tpt) REVERT: f 275 MET cc_start: 0.2358 (tpp) cc_final: 0.1822 (mtm) REVERT: f 416 MET cc_start: -0.1245 (mtp) cc_final: -0.1956 (mmm) REVERT: f 505 MET cc_start: -0.2878 (tpp) cc_final: -0.3232 (mtm) REVERT: f 512 MET cc_start: 0.3884 (tpt) cc_final: 0.1633 (mmt) REVERT: f 662 MET cc_start: 0.2461 (ppp) cc_final: 0.2094 (pmm) REVERT: f 688 ARG cc_start: 0.3118 (mpt180) cc_final: 0.2685 (mtt90) REVERT: f 835 GLU cc_start: -0.4051 (OUTLIER) cc_final: -0.4326 (pm20) REVERT: A 164 MET cc_start: 0.1076 (mmm) cc_final: 0.0350 (mtp) REVERT: A 263 MET cc_start: 0.7555 (tmm) cc_final: 0.7303 (tmm) REVERT: A 362 MET cc_start: 0.8124 (ptm) cc_final: 0.7681 (ptp) REVERT: B 122 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8379 (mt) REVERT: B 225 TYR cc_start: 0.7604 (OUTLIER) cc_final: 0.7186 (p90) REVERT: B 371 ARG cc_start: 0.6471 (OUTLIER) cc_final: 0.5586 (pmt-80) REVERT: B 372 MET cc_start: 0.2424 (OUTLIER) cc_final: 0.1977 (ptm) REVERT: C 250 GLU cc_start: 0.7923 (tp30) cc_final: 0.7695 (tp30) REVERT: D 384 MET cc_start: 0.8790 (mtm) cc_final: 0.8068 (tmm) REVERT: F 217 ILE cc_start: 0.8031 (OUTLIER) cc_final: 0.7705 (pt) REVERT: F 296 PHE cc_start: 0.6669 (m-80) cc_final: 0.6200 (m-10) REVERT: u 1 MET cc_start: 0.4949 (ptm) cc_final: 0.3448 (ppp) REVERT: I 25 MET cc_start: 0.8115 (mtm) cc_final: 0.7903 (mtm) REVERT: L 26 MET cc_start: 0.7676 (mmt) cc_final: 0.7336 (mmt) REVERT: L 88 MET cc_start: 0.8955 (OUTLIER) cc_final: 0.8303 (mpp) REVERT: M 136 MET cc_start: 0.8642 (mtp) cc_final: 0.8431 (mtt) REVERT: M 150 MET cc_start: 0.8344 (tmm) cc_final: 0.7876 (tmm) REVERT: P 204 MET cc_start: 0.8200 (mmm) cc_final: 0.7982 (mmt) REVERT: T 96 MET cc_start: 0.8728 (mmm) cc_final: 0.8455 (mmm) REVERT: g 29 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8230 (m-10) REVERT: h 159 LYS cc_start: 0.8670 (mttm) cc_final: 0.8291 (tmtt) REVERT: j 71 MET cc_start: 0.8104 (ttp) cc_final: 0.7882 (ttt) REVERT: o 127 MET cc_start: 0.8328 (mtt) cc_final: 0.8006 (mtt) outliers start: 255 outliers final: 143 residues processed: 756 average time/residue: 0.9232 time to fit residues: 1241.7459 Evaluate side-chains 684 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 531 time to evaluate : 9.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 207 ASN Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 218 TYR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 60 MET Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 280 ASP Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain X residue 127 GLN Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 129 ASP Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 214 MET Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Z residue 198 LEU Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 219 ASN Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 236 THR Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 434 TYR Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 835 GLU Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 138 MET Chi-restraints excluded: chain A residue 256 MET Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 309 PHE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 282 VAL Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 273 LYS Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 219 PHE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain F residue 285 ILE Chi-restraints excluded: chain F residue 344 ARG Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 131 MET Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 109 GLN Chi-restraints excluded: chain I residue 134 LEU Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain L residue 35 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 225 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain g residue 210 PHE Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 57 ASP Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 140 MET Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain l residue 195 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain m residue 231 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 6 VAL Chi-restraints excluded: chain o residue 181 ASN Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Chi-restraints excluded: chain t residue 43 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 1234 optimal weight: 0.9980 chunk 144 optimal weight: 20.0000 chunk 729 optimal weight: 6.9990 chunk 934 optimal weight: 10.0000 chunk 724 optimal weight: 5.9990 chunk 1077 optimal weight: 0.9980 chunk 714 optimal weight: 10.0000 chunk 1275 optimal weight: 0.7980 chunk 798 optimal weight: 0.0980 chunk 777 optimal weight: 10.0000 chunk 588 optimal weight: 4.9990 overall best weight: 1.5782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 319 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 HIS ** X 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 229 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 143 ASN a 290 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 141 GLN ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 262 ASN ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 417 HIS ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 109 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 HIS l 4 ASN p 93 ASN q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.4168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 106192 Z= 0.151 Angle : 0.607 22.606 143628 Z= 0.302 Chirality : 0.042 0.219 16334 Planarity : 0.004 0.094 18582 Dihedral : 6.015 166.071 14743 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.37 % Favored : 92.54 % Rotamer: Outliers : 1.74 % Allowed : 11.77 % Favored : 86.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.08 % 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: -0.87 (0.08), residues: 13292 helix: 0.98 (0.07), residues: 6037 sheet: -0.46 (0.12), residues: 1893 loop : -2.54 (0.08), residues: 5362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP a 356 HIS 0.015 0.001 HIS Y 291 PHE 0.020 0.001 PHE d 199 TYR 0.024 0.001 TYR B 428 ARG 0.014 0.000 ARG A 284 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 749 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 556 time to evaluate : 9.834 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 55 ARG cc_start: 0.7841 (pmt-80) cc_final: 0.6880 (tpt90) REVERT: U 654 MET cc_start: 0.8673 (tpp) cc_final: 0.8373 (tpp) REVERT: U 797 MET cc_start: 0.6666 (tpt) cc_final: 0.5491 (tmm) REVERT: V 100 MET cc_start: 0.6414 (mtm) cc_final: 0.6170 (ptt) REVERT: V 102 PRO cc_start: 0.6712 (Cg_exo) cc_final: 0.6230 (Cg_endo) REVERT: V 114 TYR cc_start: 0.6596 (OUTLIER) cc_final: 0.6300 (t80) REVERT: V 132 LEU cc_start: 0.9125 (mt) cc_final: 0.8792 (tt) REVERT: V 201 ARG cc_start: 0.8756 (mtt180) cc_final: 0.7741 (mtp180) REVERT: X 130 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7217 (mt-10) REVERT: a 142 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.8262 (mp) REVERT: a 188 LEU cc_start: 0.6260 (OUTLIER) cc_final: 0.5911 (pp) REVERT: a 312 MET cc_start: 0.8987 (mtm) cc_final: 0.8718 (mtm) REVERT: b 181 ASP cc_start: 0.8019 (m-30) cc_final: 0.7800 (p0) REVERT: f 1 MET cc_start: 0.0891 (mpp) cc_final: 0.0426 (mmp) REVERT: f 58 MET cc_start: -0.0313 (mmm) cc_final: -0.0711 (mtt) REVERT: f 196 MET cc_start: 0.1622 (tmt) cc_final: 0.0953 (tpt) REVERT: f 275 MET cc_start: 0.2549 (tpp) cc_final: 0.2148 (mtm) REVERT: f 416 MET cc_start: -0.1203 (mtp) cc_final: -0.1921 (mmm) REVERT: f 512 MET cc_start: 0.3791 (tpt) cc_final: 0.1542 (mmt) REVERT: f 524 MET cc_start: 0.2021 (ptp) cc_final: 0.1779 (ptp) REVERT: f 662 MET cc_start: 0.2382 (ppp) cc_final: 0.2175 (pmm) REVERT: f 688 ARG cc_start: 0.3117 (mpt180) cc_final: 0.2768 (mtt180) REVERT: f 835 GLU cc_start: -0.4029 (OUTLIER) cc_final: -0.4297 (pm20) REVERT: A 164 MET cc_start: 0.0889 (mmm) cc_final: 0.0253 (mtp) REVERT: A 362 MET cc_start: 0.8071 (ptm) cc_final: 0.7605 (ptp) REVERT: B 225 TYR cc_start: 0.7631 (OUTLIER) cc_final: 0.7215 (p90) REVERT: B 405 MET cc_start: 0.7370 (ptp) cc_final: 0.7106 (ptp) REVERT: D 230 VAL cc_start: 0.8968 (t) cc_final: 0.8527 (m) REVERT: D 246 MET cc_start: 0.8758 (ptp) cc_final: 0.8236 (ptm) REVERT: D 384 MET cc_start: 0.8687 (mtm) cc_final: 0.8265 (ttp) REVERT: E 277 MET cc_start: 0.8488 (mmt) cc_final: 0.7971 (mmp) REVERT: F 217 ILE cc_start: 0.7996 (OUTLIER) cc_final: 0.7655 (pt) REVERT: F 296 PHE cc_start: 0.6416 (m-80) cc_final: 0.5890 (m-10) REVERT: u 1 MET cc_start: 0.4859 (ptm) cc_final: 0.3608 (ppp) REVERT: L 26 MET cc_start: 0.7515 (mmt) cc_final: 0.7260 (mmt) REVERT: L 88 MET cc_start: 0.8929 (OUTLIER) cc_final: 0.8233 (mpp) REVERT: M 150 MET cc_start: 0.8281 (tmm) cc_final: 0.7857 (tmm) REVERT: T 96 MET cc_start: 0.8705 (mmm) cc_final: 0.8390 (mmm) REVERT: g 29 PHE cc_start: 0.8368 (OUTLIER) cc_final: 0.8015 (m-10) REVERT: h 159 LYS cc_start: 0.8532 (mttm) cc_final: 0.8092 (tmtt) REVERT: j 52 LYS cc_start: 0.6509 (mmtt) cc_final: 0.5842 (mmtt) REVERT: k 59 MET cc_start: 0.8184 (tpp) cc_final: 0.7914 (tpp) REVERT: o 127 MET cc_start: 0.8047 (mtt) cc_final: 0.7788 (mtt) outliers start: 193 outliers final: 123 residues processed: 714 average time/residue: 0.8929 time to fit residues: 1126.6740 Evaluate side-chains 668 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 537 time to evaluate : 10.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 207 ASN Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 114 TYR Chi-restraints excluded: chain V residue 150 ARG Chi-restraints excluded: chain V residue 218 TYR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 68 VAL Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain X residue 127 GLN Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 178 ASN Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 240 VAL Chi-restraints excluded: chain Y residue 301 ILE Chi-restraints excluded: chain Y residue 369 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 198 LEU Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 830 LEU Chi-restraints excluded: chain f residue 835 GLU Chi-restraints excluded: chain f residue 876 HIS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain L residue 35 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 44 CYS Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain m residue 80 LEU Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain o residue 6 VAL Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Chi-restraints excluded: chain t residue 43 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 788 optimal weight: 8.9990 chunk 509 optimal weight: 0.1980 chunk 761 optimal weight: 40.0000 chunk 384 optimal weight: 7.9990 chunk 250 optimal weight: 8.9990 chunk 247 optimal weight: 0.0030 chunk 810 optimal weight: 10.0000 chunk 868 optimal weight: 7.9990 chunk 630 optimal weight: 20.0000 chunk 118 optimal weight: 20.0000 chunk 1002 optimal weight: 10.0000 overall best weight: 5.0396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 450 HIS ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 HIS ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 GLN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 221 HIS c 237 HIS ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 53 ASN ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 HIS p 93 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 moved from start: 0.4386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 106192 Z= 0.242 Angle : 0.641 22.407 143628 Z= 0.321 Chirality : 0.043 0.256 16334 Planarity : 0.004 0.093 18582 Dihedral : 6.037 166.803 14743 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 12.88 Ramachandran Plot: Outliers : 0.10 % Allowed : 8.68 % Favored : 91.22 % Rotamer: Outliers : 1.73 % Allowed : 11.97 % Favored : 86.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.07 % 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: -0.81 (0.08), residues: 13292 helix: 1.03 (0.07), residues: 6056 sheet: -0.43 (0.12), residues: 1903 loop : -2.51 (0.08), residues: 5333 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP Z 94 HIS 0.028 0.001 HIS C 90 PHE 0.025 0.001 PHE d 199 TYR 0.027 0.001 TYR m 58 ARG 0.008 0.000 ARG A 284 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 737 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 545 time to evaluate : 9.832 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: U 55 ARG cc_start: 0.7858 (pmt-80) cc_final: 0.6957 (tpt90) REVERT: U 654 MET cc_start: 0.8725 (tpp) cc_final: 0.8359 (tpp) REVERT: U 797 MET cc_start: 0.6760 (tpt) cc_final: 0.5522 (tmm) REVERT: V 100 MET cc_start: 0.6391 (mtm) cc_final: 0.6155 (ptt) REVERT: V 102 PRO cc_start: 0.6722 (Cg_exo) cc_final: 0.6251 (Cg_endo) REVERT: V 114 TYR cc_start: 0.6548 (OUTLIER) cc_final: 0.6249 (t80) REVERT: W 335 SER cc_start: 0.7530 (OUTLIER) cc_final: 0.7099 (p) REVERT: X 130 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7254 (mt-10) REVERT: a 142 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8265 (mp) REVERT: a 188 LEU cc_start: 0.6350 (OUTLIER) cc_final: 0.5988 (pp) REVERT: b 181 ASP cc_start: 0.8055 (m-30) cc_final: 0.7820 (p0) REVERT: c 154 LYS cc_start: 0.7832 (OUTLIER) cc_final: 0.7616 (pttt) REVERT: f 1 MET cc_start: 0.0913 (mpp) cc_final: 0.0397 (mmp) REVERT: f 58 MET cc_start: -0.0300 (mmm) cc_final: -0.0597 (mtt) REVERT: f 196 MET cc_start: 0.1615 (tmt) cc_final: 0.0955 (tpt) REVERT: f 275 MET cc_start: 0.2503 (tpp) cc_final: 0.2089 (mtp) REVERT: f 416 MET cc_start: -0.1231 (mtp) cc_final: -0.1941 (mmm) REVERT: f 512 MET cc_start: 0.3898 (tpt) cc_final: 0.1530 (mmt) REVERT: f 662 MET cc_start: 0.2403 (ppp) cc_final: 0.2198 (pmm) REVERT: f 688 ARG cc_start: 0.2974 (mpt180) cc_final: 0.2590 (mtt180) REVERT: f 764 LEU cc_start: -0.1225 (OUTLIER) cc_final: -0.1547 (mm) REVERT: f 835 GLU cc_start: -0.4118 (OUTLIER) cc_final: -0.4369 (pm20) REVERT: A 163 MET cc_start: 0.6071 (mpp) cc_final: 0.5104 (pmm) REVERT: A 164 MET cc_start: 0.0727 (mmm) cc_final: -0.0314 (mmt) REVERT: B 225 TYR cc_start: 0.7643 (OUTLIER) cc_final: 0.7210 (p90) REVERT: D 230 VAL cc_start: 0.9010 (t) cc_final: 0.8572 (m) REVERT: D 384 MET cc_start: 0.8694 (mtm) cc_final: 0.8318 (ttm) REVERT: F 217 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7763 (pt) REVERT: F 296 PHE cc_start: 0.6464 (m-80) cc_final: 0.6110 (m-10) REVERT: u 1 MET cc_start: 0.4923 (ptm) cc_final: 0.3943 (tmm) REVERT: I 121 TYR cc_start: 0.8470 (OUTLIER) cc_final: 0.8053 (t80) REVERT: L 26 MET cc_start: 0.7645 (mmt) cc_final: 0.7409 (mmt) REVERT: L 88 MET cc_start: 0.8974 (OUTLIER) cc_final: 0.8325 (mpp) REVERT: M 136 MET cc_start: 0.8645 (mtp) cc_final: 0.8371 (mtt) REVERT: M 150 MET cc_start: 0.8292 (tmm) cc_final: 0.7883 (tmm) REVERT: P 204 MET cc_start: 0.8186 (mmm) cc_final: 0.7951 (mmt) REVERT: T 96 MET cc_start: 0.8672 (mmm) cc_final: 0.8359 (mmm) REVERT: g 29 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8008 (m-10) REVERT: h 159 LYS cc_start: 0.8590 (mttm) cc_final: 0.8137 (tmtt) REVERT: j 52 LYS cc_start: 0.6782 (mmtt) cc_final: 0.5997 (mmtt) REVERT: k 59 MET cc_start: 0.8192 (tpp) cc_final: 0.7912 (tpp) REVERT: o 127 MET cc_start: 0.8235 (mtt) cc_final: 0.7982 (mtt) outliers start: 192 outliers final: 136 residues processed: 700 average time/residue: 0.9142 time to fit residues: 1138.5442 Evaluate side-chains 683 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 535 time to evaluate : 9.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 207 ASN Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 114 TYR Chi-restraints excluded: chain V residue 150 ARG Chi-restraints excluded: chain V residue 218 TYR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 275 VAL Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 68 VAL Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 335 SER Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain X residue 127 GLN Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 129 ASP Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 178 ASN Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 214 MET Chi-restraints excluded: chain Y residue 240 VAL Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 369 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 764 LEU Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 830 LEU Chi-restraints excluded: chain f residue 835 GLU Chi-restraints excluded: chain f residue 876 HIS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 138 MET Chi-restraints excluded: chain A residue 204 LEU Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain D residue 273 LYS Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 219 PHE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 121 TYR Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain L residue 35 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 225 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 44 CYS Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain k residue 33 LEU Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 195 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 225 ASP Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain o residue 6 VAL Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Chi-restraints excluded: chain t residue 43 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 1159 optimal weight: 1.9990 chunk 1221 optimal weight: 5.9990 chunk 1114 optimal weight: 10.0000 chunk 1188 optimal weight: 0.0770 chunk 715 optimal weight: 20.0000 chunk 517 optimal weight: 10.0000 chunk 933 optimal weight: 2.9990 chunk 364 optimal weight: 20.0000 chunk 1073 optimal weight: 3.9990 chunk 1123 optimal weight: 0.6980 chunk 1184 optimal weight: 8.9990 overall best weight: 1.9544 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 HIS ** X 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 65 GLN Q 132 HIS ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN p 93 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7905 moved from start: 0.4465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 106192 Z= 0.152 Angle : 0.605 21.983 143628 Z= 0.300 Chirality : 0.042 0.220 16334 Planarity : 0.004 0.092 18582 Dihedral : 5.878 165.471 14743 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.08 % Allowed : 7.52 % Favored : 92.39 % Rotamer: Outliers : 1.48 % Allowed : 12.38 % Favored : 86.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.08), residues: 13292 helix: 1.16 (0.07), residues: 6043 sheet: -0.35 (0.12), residues: 1898 loop : -2.43 (0.08), residues: 5351 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP a 356 HIS 0.010 0.001 HIS C 90 PHE 0.020 0.001 PHE d 199 TYR 0.022 0.001 TYR m 58 ARG 0.005 0.000 ARG A 284 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 709 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 545 time to evaluate : 9.766 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: U 55 ARG cc_start: 0.7811 (pmt-80) cc_final: 0.6923 (tpt90) REVERT: U 654 MET cc_start: 0.8701 (tpp) cc_final: 0.8385 (tpp) REVERT: U 797 MET cc_start: 0.6798 (tpt) cc_final: 0.5631 (tmm) REVERT: V 100 MET cc_start: 0.6399 (mtm) cc_final: 0.6163 (ptt) REVERT: V 102 PRO cc_start: 0.6679 (Cg_exo) cc_final: 0.6214 (Cg_endo) REVERT: V 114 TYR cc_start: 0.6616 (OUTLIER) cc_final: 0.6311 (t80) REVERT: V 132 LEU cc_start: 0.9106 (mt) cc_final: 0.8772 (tt) REVERT: W 16 MET cc_start: 0.4689 (tpp) cc_final: 0.3810 (mmt) REVERT: W 312 MET cc_start: 0.4509 (tpp) cc_final: 0.4021 (ttm) REVERT: W 335 SER cc_start: 0.7495 (OUTLIER) cc_final: 0.7069 (p) REVERT: X 130 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7237 (mt-10) REVERT: a 142 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8176 (mp) REVERT: a 188 LEU cc_start: 0.6325 (OUTLIER) cc_final: 0.5978 (pp) REVERT: b 181 ASP cc_start: 0.8034 (m-30) cc_final: 0.7824 (p0) REVERT: e 1 MET cc_start: 0.8471 (tpt) cc_final: 0.8249 (tpt) REVERT: e 43 TRP cc_start: 0.5920 (t-100) cc_final: 0.5720 (t-100) REVERT: f 100 ARG cc_start: -0.0846 (mmp80) cc_final: -0.2175 (mpt-90) REVERT: f 196 MET cc_start: 0.1534 (tmt) cc_final: 0.0863 (tpt) REVERT: f 275 MET cc_start: 0.2503 (tpp) cc_final: 0.2166 (mtp) REVERT: f 416 MET cc_start: -0.1177 (mtp) cc_final: -0.1875 (mmm) REVERT: f 512 MET cc_start: 0.3873 (tpt) cc_final: 0.1651 (tpp) REVERT: f 662 MET cc_start: 0.2508 (ppp) cc_final: 0.2268 (pmm) REVERT: f 688 ARG cc_start: 0.2936 (mpt180) cc_final: 0.2559 (mtt180) REVERT: f 764 LEU cc_start: -0.1291 (OUTLIER) cc_final: -0.1610 (mm) REVERT: f 800 LEU cc_start: 0.4263 (OUTLIER) cc_final: 0.3653 (tp) REVERT: f 835 GLU cc_start: -0.4160 (OUTLIER) cc_final: -0.4403 (pm20) REVERT: A 164 MET cc_start: 0.0783 (mmm) cc_final: -0.0088 (mtp) REVERT: B 225 TYR cc_start: 0.7609 (OUTLIER) cc_final: 0.7205 (p90) REVERT: D 246 MET cc_start: 0.8806 (ptp) cc_final: 0.8264 (ptm) REVERT: D 384 MET cc_start: 0.8645 (mtm) cc_final: 0.8291 (ttm) REVERT: F 217 ILE cc_start: 0.8039 (OUTLIER) cc_final: 0.7703 (pt) REVERT: F 225 MET cc_start: 0.7971 (mpp) cc_final: 0.7708 (mpp) REVERT: F 296 PHE cc_start: 0.6378 (m-80) cc_final: 0.6007 (m-10) REVERT: u 1 MET cc_start: 0.4910 (ptm) cc_final: 0.4110 (tmm) REVERT: u 68 HIS cc_start: 0.7504 (m90) cc_final: 0.7162 (m90) REVERT: J 159 ASN cc_start: 0.7438 (OUTLIER) cc_final: 0.7089 (m-40) REVERT: J 176 TYR cc_start: 0.5831 (m-10) cc_final: 0.5364 (m-80) REVERT: K 228 MET cc_start: 0.7907 (ppp) cc_final: 0.7584 (ppp) REVERT: L 26 MET cc_start: 0.7545 (mmt) cc_final: 0.7336 (mmt) REVERT: L 88 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8305 (mpp) REVERT: M 150 MET cc_start: 0.8250 (tmm) cc_final: 0.7855 (tmm) REVERT: N 147 MET cc_start: 0.8219 (mtp) cc_final: 0.8018 (mtt) REVERT: T 96 MET cc_start: 0.8709 (mmm) cc_final: 0.8390 (mmm) REVERT: g 29 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7921 (m-10) REVERT: h 159 LYS cc_start: 0.8497 (mttm) cc_final: 0.8064 (tmtt) REVERT: k 59 MET cc_start: 0.8205 (tpp) cc_final: 0.7922 (tpp) REVERT: k 226 PHE cc_start: 0.7981 (m-10) cc_final: 0.7684 (m-10) REVERT: s 115 GLU cc_start: 0.8376 (pm20) cc_final: 0.7315 (pm20) outliers start: 164 outliers final: 119 residues processed: 683 average time/residue: 0.8944 time to fit residues: 1077.8543 Evaluate side-chains 665 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 534 time to evaluate : 9.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 207 ASN Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 114 TYR Chi-restraints excluded: chain V residue 150 ARG Chi-restraints excluded: chain V residue 218 TYR Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 68 VAL Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 335 SER Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain X residue 127 GLN Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 240 VAL Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 301 ILE Chi-restraints excluded: chain Y residue 369 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 251 LEU Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 764 LEU Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 800 LEU Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 830 LEU Chi-restraints excluded: chain f residue 835 GLU Chi-restraints excluded: chain f residue 876 HIS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain D residue 273 LYS Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 219 PHE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 159 ASN Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain L residue 35 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 44 CYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain h residue 206 ASP Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 136 TYR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 6 VAL Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Chi-restraints excluded: chain t residue 43 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 780 optimal weight: 9.9990 chunk 1256 optimal weight: 4.9990 chunk 766 optimal weight: 9.9990 chunk 596 optimal weight: 10.0000 chunk 873 optimal weight: 10.0000 chunk 1318 optimal weight: 10.0000 chunk 1213 optimal weight: 0.6980 chunk 1049 optimal weight: 1.9990 chunk 108 optimal weight: 30.0000 chunk 810 optimal weight: 5.9990 chunk 643 optimal weight: 5.9990 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 HIS Y 94 ASN ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7931 moved from start: 0.4582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 106192 Z= 0.202 Angle : 0.622 22.424 143628 Z= 0.309 Chirality : 0.042 0.219 16334 Planarity : 0.004 0.092 18582 Dihedral : 5.879 165.215 14743 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.37 % Favored : 91.55 % Rotamer: Outliers : 1.39 % Allowed : 12.48 % Favored : 86.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.08), residues: 13292 helix: 1.17 (0.07), residues: 6079 sheet: -0.33 (0.12), residues: 1890 loop : -2.42 (0.08), residues: 5323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP a 356 HIS 0.025 0.001 HIS C 90 PHE 0.027 0.001 PHE f 259 TYR 0.051 0.001 TYR V 211 ARG 0.007 0.000 ARG t 179 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26584 Ramachandran restraints generated. 13292 Oldfield, 0 Emsley, 13292 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 702 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 547 time to evaluate : 9.703 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: U 55 ARG cc_start: 0.7838 (pmt-80) cc_final: 0.6960 (tpt90) REVERT: U 654 MET cc_start: 0.8731 (tpp) cc_final: 0.8357 (tpp) REVERT: U 797 MET cc_start: 0.6788 (tpt) cc_final: 0.5587 (tmm) REVERT: V 100 MET cc_start: 0.6418 (mtm) cc_final: 0.6182 (ptt) REVERT: V 102 PRO cc_start: 0.6703 (Cg_exo) cc_final: 0.6239 (Cg_endo) REVERT: V 114 TYR cc_start: 0.6560 (OUTLIER) cc_final: 0.6259 (t80) REVERT: W 16 MET cc_start: 0.4602 (tpp) cc_final: 0.3729 (mmt) REVERT: W 241 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8853 (pp) REVERT: W 312 MET cc_start: 0.4817 (tpp) cc_final: 0.4304 (ttm) REVERT: W 335 SER cc_start: 0.7545 (OUTLIER) cc_final: 0.7137 (p) REVERT: X 130 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7249 (mt-10) REVERT: a 142 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8187 (mp) REVERT: a 188 LEU cc_start: 0.6367 (OUTLIER) cc_final: 0.6008 (pp) REVERT: b 181 ASP cc_start: 0.8042 (m-30) cc_final: 0.7827 (p0) REVERT: e 1 MET cc_start: 0.8473 (tpt) cc_final: 0.8256 (tpt) REVERT: e 43 TRP cc_start: 0.6007 (t-100) cc_final: 0.5803 (t-100) REVERT: f 100 ARG cc_start: -0.1009 (mmp80) cc_final: -0.2312 (mpt-90) REVERT: f 196 MET cc_start: 0.1560 (tmt) cc_final: 0.0882 (tpt) REVERT: f 275 MET cc_start: 0.2407 (tpp) cc_final: 0.2055 (mtp) REVERT: f 416 MET cc_start: -0.1177 (mtp) cc_final: -0.1908 (mmm) REVERT: f 512 MET cc_start: 0.3890 (tpt) cc_final: 0.3091 (ttp) REVERT: f 662 MET cc_start: 0.2550 (ppp) cc_final: 0.2310 (pmm) REVERT: f 688 ARG cc_start: 0.2874 (mpt180) cc_final: 0.2510 (mtt180) REVERT: f 764 LEU cc_start: -0.1239 (OUTLIER) cc_final: -0.1584 (mm) REVERT: f 800 LEU cc_start: 0.4214 (OUTLIER) cc_final: 0.3576 (tp) REVERT: f 835 GLU cc_start: -0.4169 (OUTLIER) cc_final: -0.4412 (pm20) REVERT: A 164 MET cc_start: 0.0509 (mmm) cc_final: 0.0038 (mtp) REVERT: B 225 TYR cc_start: 0.7607 (OUTLIER) cc_final: 0.7177 (p90) REVERT: D 204 MET cc_start: 0.8740 (ptp) cc_final: 0.8369 (pmm) REVERT: D 230 VAL cc_start: 0.8993 (t) cc_final: 0.8578 (m) REVERT: D 384 MET cc_start: 0.8661 (mtm) cc_final: 0.8322 (ttm) REVERT: E 277 MET cc_start: 0.8449 (mmt) cc_final: 0.8090 (mmp) REVERT: F 36 MET cc_start: 0.6708 (tpp) cc_final: 0.6483 (tpp) REVERT: F 217 ILE cc_start: 0.8053 (OUTLIER) cc_final: 0.7725 (pt) REVERT: F 225 MET cc_start: 0.7914 (mpp) cc_final: 0.7650 (mpp) REVERT: F 296 PHE cc_start: 0.6359 (m-80) cc_final: 0.6089 (m-10) REVERT: u 1 MET cc_start: 0.5145 (ptm) cc_final: 0.4508 (tmm) REVERT: u 68 HIS cc_start: 0.7590 (m90) cc_final: 0.7235 (m90) REVERT: K 228 MET cc_start: 0.7867 (ppp) cc_final: 0.7463 (ppp) REVERT: L 26 MET cc_start: 0.7573 (mmt) cc_final: 0.7343 (mmt) REVERT: L 88 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8315 (mpp) REVERT: M 150 MET cc_start: 0.8231 (tmm) cc_final: 0.7847 (tmm) REVERT: N 147 MET cc_start: 0.8321 (mtp) cc_final: 0.8113 (mtt) REVERT: P 34 MET cc_start: 0.8417 (ppp) cc_final: 0.8169 (tmm) REVERT: T 96 MET cc_start: 0.8698 (mmm) cc_final: 0.8372 (mmm) REVERT: g 29 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.8057 (m-10) REVERT: h 159 LYS cc_start: 0.8538 (mttm) cc_final: 0.8099 (tmtt) REVERT: k 59 MET cc_start: 0.8222 (tpp) cc_final: 0.7951 (tpp) outliers start: 155 outliers final: 122 residues processed: 670 average time/residue: 0.9618 time to fit residues: 1147.5858 Evaluate side-chains 674 residues out of total 11422 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 540 time to evaluate : 8.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 177 LEU Chi-restraints excluded: chain U residue 207 ASN Chi-restraints excluded: chain U residue 215 ASN Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 114 TYR Chi-restraints excluded: chain V residue 150 ARG Chi-restraints excluded: chain V residue 218 TYR Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 353 LEU Chi-restraints excluded: chain W residue 68 VAL Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 241 LEU Chi-restraints excluded: chain W residue 280 ASP Chi-restraints excluded: chain W residue 335 SER Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 438 LEU Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 96 PHE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 126 ARG Chi-restraints excluded: chain X residue 127 GLN Chi-restraints excluded: chain X residue 308 ASP Chi-restraints excluded: chain Y residue 129 ASP Chi-restraints excluded: chain Y residue 155 ASP Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 240 VAL Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 301 ILE Chi-restraints excluded: chain Y residue 369 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain a residue 82 HIS Chi-restraints excluded: chain a residue 142 LEU Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 732 VAL Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 764 LEU Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 800 LEU Chi-restraints excluded: chain f residue 809 ILE Chi-restraints excluded: chain f residue 830 LEU Chi-restraints excluded: chain f residue 835 GLU Chi-restraints excluded: chain f residue 876 HIS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 225 TYR Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 219 PHE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain u residue 25 ASN Chi-restraints excluded: chain u residue 73 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain L residue 35 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 88 MET Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain M residue 58 TYR Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 44 CYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain g residue 112 ASP Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain i residue 235 GLN Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 192 LEU Chi-restraints excluded: chain m residue 75 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 136 TYR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 6 VAL Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain s residue 127 VAL Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 26 MET Chi-restraints excluded: chain t residue 43 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1323 random chunks: chunk 833 optimal weight: 10.0000 chunk 1118 optimal weight: 8.9990 chunk 321 optimal weight: 20.0000 chunk 967 optimal weight: 20.0000 chunk 154 optimal weight: 7.9990 chunk 291 optimal weight: 8.9990 chunk 1051 optimal weight: 10.0000 chunk 439 optimal weight: 50.0000 chunk 1079 optimal weight: 0.6980 chunk 133 optimal weight: 40.0000 chunk 193 optimal weight: 30.0000 overall best weight: 7.3390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 198 GLN V 453 HIS ** W 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN W 453 HIS ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 237 HIS ** d 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 GLN O 66 HIS ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.047228 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.034522 restraints weight = 1081115.904| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.035031 restraints weight = 570530.199| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.035031 restraints weight = 388908.838| |-----------------------------------------------------------------------------| r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3090 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3090 r_free = 0.3090 target_work(ls_wunit_k1) = 0.033 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3088 r_free = 0.3088 target_work(ls_wunit_k1) = 0.033 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3088 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.4876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 106192 Z= 0.313 Angle : 0.692 22.402 143628 Z= 0.348 Chirality : 0.044 0.217 16334 Planarity : 0.004 0.091 18582 Dihedral : 6.171 168.445 14743 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 14.72 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.89 % Favored : 91.03 % Rotamer: Outliers : 1.51 % Allowed : 12.46 % Favored : 86.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 0.21 % Twisted General : 0.07 % 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: -0.80 (0.08), residues: 13292 helix: 0.96 (0.07), residues: 6130 sheet: -0.38 (0.12), residues: 1907 loop : -2.46 (0.08), residues: 5255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP U 770 HIS 0.011 0.001 HIS Y 291 PHE 0.029 0.002 PHE d 199 TYR 0.034 0.002 TYR V 211 ARG 0.015 0.001 ARG Y 293 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26023.27 seconds wall clock time: 457 minutes 57.74 seconds (27477.74 seconds total)