Starting phenix.real_space_refine on Fri Feb 23 11:18:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msj_9221/02_2024/6msj_9221_updated.pdb" } resolution = 3.3 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 14 5.49 5 Mg 4 5.21 5 S 608 5.16 5 C 66494 2.51 5 N 18103 2.21 5 O 20092 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 55": "NH1" <-> "NH2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 616": "NH1" <-> "NH2" Residue "V ARG 236": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 355": "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 TYR 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W GLU 237": "OE1" <-> "OE2" 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 TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "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 23": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 32": "NH1" <-> "NH2" Residue "B ARG 249": "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 GLU 146": "OE1" <-> "OE2" 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 "D TYR 417": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "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 "G ARG 11": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "H ARG 219": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ARG 50": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "J ARG 163": "NH1" <-> "NH2" Residue "J ARG 169": "NH1" <-> "NH2" Residue "K ARG 10": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "K PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 89": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 182": "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 "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 89": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 182": "NH1" <-> "NH2" 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: 105316 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6828 Number of conformers: 1 Conformer: "" Number of residues, atoms: 872, 6828 Classifications: {'peptide': 872} Link IDs: {'PTRANS': 31, 'TRANS': 840} Chain breaks: 1 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': 2, 'PTRANS': 8, 'TRANS': 445} 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: 3229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 413, 3229 Classifications: {'peptide': 413} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PTRANS': 23, 'TRANS': 388} 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: 3207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3207 Classifications: {'peptide': 411} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 21, 'TRANS': 389} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 23 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: {'CIS': 1, 'PTRANS': 17, 'TRANS': 361} Chain: "E" Number of atoms: 3097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3097 Classifications: {'peptide': 389} Link IDs: {'CIS': 1, 'PTRANS': 19, 'TRANS': 368} 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': 2, 'PCIS': 1, 'PTRANS': 16, 'TRANS': 375} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 180 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 180 Classifications: {'peptide': 36} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'TRANS': 35} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 108 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'UNK:plan-1': 36} Unresolved non-hydrogen planarities: 36 Chain: "G" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1836 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 8, 'TRANS': 230} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'GLU:plan': 3} Unresolved non-hydrogen planarities: 12 Chain: "H" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1723 Classifications: {'peptide': 230} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 218} Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 92 Unresolved non-hydrogen dihedrals: 64 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3, 'ASN:plan1': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 42 Chain: "I" Number of atoms: 1908 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1908 Classifications: {'peptide': 248} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'CIS': 3, 'PTRANS': 5, 'TRANS': 239} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "J" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1739 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 42} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 150 Unresolved non-hydrogen angles: 183 Unresolved non-hydrogen dihedrals: 121 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 9, 'ARG:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 64 Chain: "K" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1729 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 218} Chain breaks: 1 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 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: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 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: 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: 39.85, per 1000 atoms: 0.38 Number of scatterers: 105316 At special positions: 0 Unit cell: (330.17, 193.855, 211.665, 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 608 16.00 P 14 15.00 Mg 4 11.99 O 20092 8.00 N 18103 7.00 C 66494 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, 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=2.03 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " 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: 31.42 Conformation dependent library (CDL) restraints added in 14.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 113 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25262 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 490 helices and 87 sheets defined 55.3% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 49.10 Creating SS restraints... Processing helix chain 'U' and resid 7 through 15 removed outlier: 4.435A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU U 14 " --> pdb=" O SER U 10 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N ASP U 15 " --> pdb=" O LEU U 11 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 35 removed outlier: 3.828A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N PHE U 22 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N ASN U 32 " --> pdb=" O ASN U 28 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ASP U 33 " --> pdb=" O ALA U 29 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TRP U 35 " --> pdb=" O VAL U 31 " (cutoff:3.500A) Processing helix chain 'U' and resid 39 through 46 removed outlier: 5.045A pdb=" N ASP U 43 " --> pdb=" O SER U 39 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LYS U 44 " --> pdb=" O GLU U 40 " (cutoff:3.500A) Processing helix chain 'U' and resid 57 through 72 removed outlier: 4.011A pdb=" N VAL U 63 " --> pdb=" O PHE U 59 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL U 67 " --> pdb=" O VAL U 63 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.071A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 4.753A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 119 removed outlier: 3.866A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 3.940A 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: 3.895A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.312A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE U 153 " --> pdb=" O GLN U 149 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 4.103A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 187 removed outlier: 3.630A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU U 187 " --> pdb=" O LEU U 183 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.001A pdb=" N ASN U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 214 through 224 removed outlier: 5.388A pdb=" N ILE U 221 " --> pdb=" O CYS U 217 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N PHE U 222 " --> pdb=" O GLN U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.765A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASP U 240 " --> pdb=" O LEU U 236 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 256 removed outlier: 4.175A pdb=" N ALA U 245 " --> pdb=" O ASN U 241 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N TYR U 246 " --> pdb=" O LEU U 242 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHE U 250 " --> pdb=" O TYR U 246 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 270 removed outlier: 5.986A pdb=" N SER U 262 " --> pdb=" O GLN U 258 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG U 269 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR U 270 " --> pdb=" O GLN U 266 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 331 removed outlier: 3.520A pdb=" N LEU U 329 " --> pdb=" O MET U 325 " (cutoff:3.500A) Processing helix chain 'U' and resid 332 through 346 removed outlier: 3.677A pdb=" N GLU U 336 " --> pdb=" O GLU U 332 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ASN U 346 " --> pdb=" O LEU U 342 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 360 removed outlier: 4.316A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA U 359 " --> pdb=" O ASN U 355 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL U 360 " --> pdb=" O THR U 356 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.243A pdb=" N ALA U 368 " --> pdb=" O VAL U 364 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA U 372 " --> pdb=" O ALA U 368 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 5.063A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) Processing helix chain 'U' and resid 389 through 396 removed outlier: 4.375A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 4.945A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS U 412 " --> pdb=" O LEU U 408 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS U 413 " --> pdb=" O GLY U 409 " (cutoff:3.500A) Processing helix chain 'U' and resid 416 through 427 removed outlier: 4.170A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N THR U 425 " --> pdb=" O GLN U 421 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N TYR U 426 " --> pdb=" O LEU U 422 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU U 427 " --> pdb=" O MET U 423 " (cutoff:3.500A) Processing helix chain 'U' and resid 435 through 451 removed outlier: 4.169A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.833A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 5.473A pdb=" N ARG U 474 " --> pdb=" O ASN U 470 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 504 removed outlier: 3.513A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ASP U 504 " --> pdb=" O ASN U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 4.939A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.050A pdb=" N ILE U 529 " --> pdb=" O ASN U 525 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU U 530 " --> pdb=" O ALA U 526 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.378A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL U 550 " --> pdb=" O ARG U 546 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 573 removed outlier: 3.533A pdb=" N CYS U 571 " --> pdb=" O ILE U 567 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.637A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.508A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL U 605 " --> pdb=" O ARG U 601 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.726A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE U 625 " --> pdb=" O SER U 621 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.633A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.528A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 661 removed outlier: 3.529A pdb=" N ARG U 649 " --> pdb=" O ASN U 645 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU U 656 " --> pdb=" O ALA U 652 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N CYS U 660 " --> pdb=" O LEU U 656 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ALA U 661 " --> pdb=" O GLY U 657 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 676 removed outlier: 6.192A pdb=" N ILE U 669 " --> pdb=" O ASN U 665 " (cutoff:3.500A) Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.764A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 Proline residue: U 704 - end of helix Processing helix chain 'U' and resid 705 through 719 removed outlier: 3.641A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.987A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.001A pdb=" N VAL U 760 " --> pdb=" O HIS U 756 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL U 763 " --> pdb=" O SER U 759 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N PHE U 766 " --> pdb=" O GLY U 762 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 777 through 784 removed outlier: 4.678A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 777 through 784' Processing helix chain 'U' and resid 835 through 851 removed outlier: 3.741A pdb=" N LYS U 849 " --> pdb=" O GLU U 845 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU U 850 " --> pdb=" O LYS U 846 " (cutoff:3.500A) Processing helix chain 'U' and resid 863 through 872 removed outlier: 3.609A pdb=" N LYS U 867 " --> pdb=" O GLU U 863 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS U 868 " --> pdb=" O GLU U 864 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LYS U 869 " --> pdb=" O LYS U 865 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N GLU U 870 " --> pdb=" O GLU U 866 " (cutoff:3.500A) Proline residue: U 871 - end of helix No H-bonds generated for 'chain 'U' and resid 863 through 872' Processing helix chain 'U' and resid 885 through 890 removed outlier: 3.511A pdb=" N LEU U 889 " --> pdb=" O MET U 885 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 885 through 890' Processing helix chain 'V' and resid 20 through 54 removed outlier: 4.962A 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: 3.810A pdb=" N GLU V 36 " --> pdb=" O PRO V 32 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N LYS V 54 " --> pdb=" O GLU V 50 " (cutoff:3.500A) Processing helix chain 'V' and resid 61 through 77 removed outlier: 4.847A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASP V 74 " --> pdb=" O VAL V 70 " (cutoff:3.500A) Processing helix chain 'V' and resid 86 through 94 removed outlier: 4.186A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix Processing helix chain 'V' and resid 100 through 121 removed outlier: 3.803A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 141 removed outlier: 3.781A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix removed outlier: 3.903A 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: 4.838A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 192 removed outlier: 4.099A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 222 removed outlier: 4.845A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ASP V 222 " --> pdb=" O TYR V 218 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 242 removed outlier: 3.647A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N PHE V 230 " --> pdb=" O VAL V 226 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU V 240 " --> pdb=" O ARG V 236 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ARG V 241 " --> pdb=" O THR V 237 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N HIS V 242 " --> pdb=" O ALA V 238 " (cutoff:3.500A) Processing helix chain 'V' and resid 245 through 262 removed outlier: 3.564A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 265 through 272 removed outlier: 4.635A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.534A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE V 298 " --> pdb=" O ARG V 294 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU V 300 " --> pdb=" O LYS V 296 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 317 removed outlier: 3.613A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS V 315 " --> pdb=" O ASN V 311 " (cutoff:3.500A) removed outlier: 4.118A 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: 6.292A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) Processing helix chain 'V' and resid 352 through 370 removed outlier: 4.052A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Proline residue: V 359 - end of helix removed outlier: 3.608A pdb=" N LEU V 362 " --> pdb=" O MET V 358 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.386A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.668A pdb=" N GLY V 390 " --> pdb=" O PHE V 386 " (cutoff:3.500A) Processing helix chain 'V' and resid 393 through 414 removed outlier: 4.072A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ILE V 403 " --> pdb=" O ARG V 399 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY V 406 " --> pdb=" O VAL V 402 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL V 407 " --> pdb=" O ILE V 403 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.695A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.273A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 496 removed outlier: 4.000A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.695A pdb=" N ALA V 475 " --> pdb=" O GLU V 471 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ASP V 485 " --> pdb=" O SER V 481 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N PHE V 496 " --> pdb=" O LYS V 492 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 16 removed outlier: 4.416A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE W 13 " --> pdb=" O ALA W 9 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 38 removed outlier: 3.893A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.540A pdb=" N GLY W 38 " --> pdb=" O LEU W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 64 removed outlier: 3.771A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 87 removed outlier: 3.591A pdb=" N LYS W 72 " --> pdb=" O VAL W 68 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ASN W 86 " --> pdb=" O LEU W 82 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 96 through 112 removed outlier: 4.363A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 134 removed outlier: 4.023A pdb=" N ILE W 120 " --> pdb=" O THR W 116 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLU W 133 " --> pdb=" O ARG W 129 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 154 removed outlier: 5.275A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LYS W 153 " --> pdb=" O LEU W 149 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N GLU W 154 " --> pdb=" O ALA W 150 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 173 removed outlier: 3.542A pdb=" N ALA W 162 " --> pdb=" O ASP W 158 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 6.931A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 214 removed outlier: 3.513A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE W 205 " --> pdb=" O ARG W 201 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ASN W 210 " --> pdb=" O SER W 206 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N THR W 211 " --> pdb=" O LYS W 207 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LYS W 212 " --> pdb=" O LYS W 208 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N PHE W 213 " --> pdb=" O ILE W 209 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N PHE W 214 " --> pdb=" O ASN W 210 " (cutoff:3.500A) Processing helix chain 'W' and resid 219 through 238 removed outlier: 5.713A pdb=" N LYS W 223 " --> pdb=" O THR W 219 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU W 224 " --> pdb=" O GLU W 220 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS W 225 " --> pdb=" O LYS W 221 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR W 226 " --> pdb=" O LEU W 222 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 258 removed outlier: 3.797A pdb=" N ALA W 249 " --> pdb=" O LYS W 245 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix Processing helix chain 'W' and resid 260 through 278 removed outlier: 4.752A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) removed outlier: 4.023A 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: 3.508A pdb=" N LEU W 286 " --> pdb=" O GLU W 282 " (cutoff:3.500A) Processing helix chain 'W' and resid 299 through 310 removed outlier: 4.592A pdb=" N LYS W 303 " --> pdb=" O ILE W 299 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 330 removed outlier: 3.609A pdb=" N GLU W 322 " --> pdb=" O SER W 318 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 341 removed outlier: 3.567A pdb=" N THR W 338 " --> pdb=" O GLU W 334 " (cutoff:3.500A) Processing helix chain 'W' and resid 344 through 370 removed outlier: 4.772A pdb=" N GLU W 348 " --> pdb=" O THR W 344 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG W 364 " --> pdb=" O GLU W 360 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (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 434 Processing helix chain 'W' and resid 436 through 454 removed outlier: 3.879A pdb=" N ASN W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE W 446 " --> pdb=" O THR W 442 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.518A pdb=" N SER X 49 " --> pdb=" O VAL X 45 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 78 removed outlier: 4.205A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 4.981A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 99 removed outlier: 4.302A pdb=" N ALA X 86 " --> pdb=" O LYS X 82 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG X 87 " --> pdb=" O ALA X 83 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU X 88 " --> pdb=" O LYS X 84 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.914A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.532A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.584A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LYS X 158 " --> pdb=" O LEU X 154 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.600A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 198 removed outlier: 3.532A pdb=" N THR X 196 " --> pdb=" O SER X 192 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASN X 198 " --> pdb=" O ARG X 194 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.806A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.860A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N TYR X 229 " --> pdb=" O TRP X 225 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.301A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.154A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.416A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 3.812A 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: 3.557A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.523A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG X 310 " --> pdb=" O LEU X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 318 through 340 removed outlier: 4.208A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N GLU X 332 " --> pdb=" O ASP X 328 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL X 338 " --> pdb=" O ASN X 334 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.815A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.060A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 422 removed outlier: 3.534A pdb=" N GLU X 402 " --> pdb=" O GLU X 398 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N THR X 422 " --> pdb=" O ALA X 418 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 28 removed outlier: 5.050A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE Y 24 " --> pdb=" O ALA Y 20 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER Y 27 " --> pdb=" O ARG Y 23 " (cutoff:3.500A) Processing helix chain 'Y' and resid 34 through 48 removed outlier: 4.322A pdb=" N ARG Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP Y 39 " --> pdb=" O ALA Y 35 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N MET Y 42 " --> pdb=" O ARG Y 38 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA Y 43 " --> pdb=" O ASP Y 39 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 49 through 61 removed outlier: 5.565A pdb=" N TYR Y 53 " --> pdb=" O ASN Y 49 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N TYR Y 54 " --> pdb=" O MET Y 50 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N GLU Y 55 " --> pdb=" O ALA Y 51 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 92 removed outlier: 5.882A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS Y 72 " --> pdb=" O ASP Y 68 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU Y 81 " --> pdb=" O ASN Y 77 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU Y 84 " --> pdb=" O GLU Y 80 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 114 Processing helix chain 'Y' and resid 116 through 132 removed outlier: 4.041A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N VAL Y 132 " --> pdb=" O TYR Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 Processing helix chain 'Y' and resid 153 through 166 removed outlier: 3.921A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR Y 161 " --> pdb=" O ILE Y 157 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 168 through 173 removed outlier: 4.596A pdb=" N GLY Y 172 " --> pdb=" O ILE Y 168 " (cutoff:3.500A) removed outlier: 7.365A 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 174 through 191 removed outlier: 5.558A pdb=" N ASN Y 178 " --> pdb=" O TRP Y 174 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ILE Y 191 " --> pdb=" O TYR Y 187 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 203 removed outlier: 4.909A pdb=" N ALA Y 198 " --> pdb=" O PHE Y 194 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU Y 200 " --> pdb=" O GLN Y 196 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU Y 202 " --> pdb=" O ALA Y 198 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N ASP Y 203 " --> pdb=" O GLU Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 215 through 232 removed outlier: 4.308A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N MET Y 228 " --> pdb=" O VAL Y 224 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA Y 230 " --> pdb=" O VAL Y 226 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU Y 232 " --> pdb=" O MET Y 228 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 240 removed outlier: 3.994A pdb=" N LYS Y 239 " --> pdb=" O ASP Y 235 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 3.704A pdb=" N LEU Y 247 " --> pdb=" O GLY Y 243 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 266 removed outlier: 3.940A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 3.803A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS Y 283 " --> pdb=" O GLU Y 279 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LYS Y 284 " --> pdb=" O GLN Y 280 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ASP Y 285 " --> pdb=" O GLU Y 281 " (cutoff:3.500A) Processing helix chain 'Y' and resid 292 through 310 removed outlier: 3.844A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 3.726A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.823A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 360 through 388 removed outlier: 4.065A pdb=" N GLN Y 367 " --> pdb=" O ASN Y 363 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 28 removed outlier: 4.501A pdb=" N LEU Z 16 " --> pdb=" O HIS Z 12 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N LEU Z 17 " --> pdb=" O PRO Z 13 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP Z 21 " --> pdb=" O LEU Z 17 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 removed outlier: 3.676A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 5.092A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 6.440A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU Z 175 " --> pdb=" O GLY Z 171 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 217 removed outlier: 3.711A pdb=" N GLY Z 200 " --> pdb=" O HIS Z 196 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU Z 201 " --> pdb=" O GLY Z 197 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN Z 202 " --> pdb=" O LEU Z 198 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU Z 212 " --> pdb=" O ILE Z 208 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA Z 216 " --> pdb=" O LEU Z 212 " (cutoff:3.500A) Processing helix chain 'Z' and resid 223 through 237 removed outlier: 4.799A pdb=" N ILE Z 227 " --> pdb=" O ASN Z 223 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N TYR Z 228 " --> pdb=" O HIS Z 224 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N VAL Z 233 " --> pdb=" O GLN Z 229 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU Z 237 " --> pdb=" O VAL Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 241 through 260 removed outlier: 3.663A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N THR Z 253 " --> pdb=" O PHE Z 249 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN Z 254 " --> pdb=" O TYR Z 250 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) Processing helix chain 'Z' and resid 262 through 289 removed outlier: 4.123A pdb=" N ILE Z 266 " --> pdb=" O LEU Z 262 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE Z 276 " --> pdb=" O LEU Z 272 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 3.789A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.292A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 4.980A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 3.696A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 88 removed outlier: 4.333A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR a 88 " --> pdb=" O VAL a 84 " (cutoff:3.500A) Processing helix chain 'a' and resid 90 through 105 removed outlier: 3.598A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N VAL a 104 " --> pdb=" O THR a 100 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 124 removed outlier: 5.090A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 128 through 143 removed outlier: 3.893A pdb=" N LYS a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 164 removed outlier: 4.556A pdb=" N GLN a 164 " --> pdb=" O SER a 160 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 184 removed outlier: 5.016A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.523A pdb=" N GLN a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 214 through 220 removed outlier: 6.586A pdb=" N MET a 218 " --> pdb=" O GLY a 214 " (cutoff:3.500A) Proline residue: a 220 - end of helix Processing helix chain 'a' and resid 221 through 226 removed outlier: 4.698A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) Processing helix chain 'a' and resid 230 through 243 removed outlier: 3.774A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) Processing helix chain 'a' and resid 246 through 258 removed outlier: 4.627A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLN a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) Processing helix chain 'a' and resid 259 through 265 removed outlier: 6.685A pdb=" N ALA a 263 " --> pdb=" O PRO a 259 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 285 removed outlier: 3.509A pdb=" N LEU a 274 " --> pdb=" O ARG a 270 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N PHE a 282 " --> pdb=" O MET a 278 " (cutoff:3.500A) removed outlier: 4.266A 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: 3.744A pdb=" N ILE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.961A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 4.306A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N MET a 363 " --> pdb=" O ASP a 359 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.553A pdb=" N ARG b 17 " --> pdb=" O SER b 13 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN b 18 " --> pdb=" O GLU b 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 13 through 18' Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 78 removed outlier: 5.526A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 4.250A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N HIS b 99 " --> pdb=" O LEU b 95 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.776A pdb=" N LEU b 124 " --> pdb=" O ASN b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 3.748A pdb=" N ASN b 161 " --> pdb=" O VAL b 157 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 190 removed outlier: 4.055A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'c' and resid 34 through 49 removed outlier: 3.664A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS c 40 " --> pdb=" O LEU c 36 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 83 through 88 removed outlier: 4.195A pdb=" N VAL c 87 " --> pdb=" O SER c 83 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ASP c 88 " --> pdb=" O VAL c 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 83 through 88' Processing helix chain 'c' and resid 89 through 103 removed outlier: 3.500A pdb=" N LYS c 94 " --> pdb=" O VAL c 90 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.728A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 4.663A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) Processing helix chain 'c' and resid 188 through 195 removed outlier: 4.928A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 211 through 223 removed outlier: 6.188A pdb=" N LYS c 215 " --> pdb=" O GLU c 211 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS c 221 " --> pdb=" O LEU c 217 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 224 through 231 removed outlier: 4.274A pdb=" N GLY c 228 " --> pdb=" O SER c 224 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N LEU c 229 " --> pdb=" O TRP c 225 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N THR c 230 " --> pdb=" O MET c 226 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N LEU c 231 " --> pdb=" O GLU c 227 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 224 through 231' Processing helix chain 'c' and resid 234 through 260 removed outlier: 4.050A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU c 242 " --> pdb=" O CYS c 238 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA c 258 " --> pdb=" O ASN c 254 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 3.693A pdb=" N ILE c 272 " --> pdb=" O GLU c 268 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 282 through 309 removed outlier: 4.686A pdb=" N GLU c 286 " --> pdb=" O ARG c 282 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) Processing helix chain 'c' and resid 178 through 183 removed outlier: 5.099A pdb=" N LEU c 181 " --> pdb=" O THR c 178 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLY c 182 " --> pdb=" O SER c 179 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N HIS c 183 " --> pdb=" O ASN c 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 178 through 183' Processing helix chain 'd' and resid 15 through 34 removed outlier: 4.804A pdb=" N CYS d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU d 33 " --> pdb=" O VAL d 29 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N ASN d 34 " --> pdb=" O LEU d 30 " (cutoff:3.500A) Processing helix chain 'd' and resid 41 through 66 removed outlier: 4.353A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.578A pdb=" N PHE d 71 " --> pdb=" O ASP d 67 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN d 77 " --> pdb=" O ARG d 73 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.103A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 120 removed outlier: 3.637A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.187A 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 removed outlier: 3.517A pdb=" N MET d 144 " --> pdb=" O GLU d 140 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 156 removed outlier: 4.193A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 183 removed outlier: 4.458A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 197 Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.592A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 238 through 255 removed outlier: 4.107A pdb=" N LEU d 242 " --> pdb=" O PRO d 238 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLU d 248 " --> pdb=" O LYS d 244 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TYR d 249 " --> pdb=" O GLN d 245 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA d 250 " --> pdb=" O VAL d 246 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N MET d 255 " --> pdb=" O ARG d 251 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 52 Processing helix chain 'e' and resid 65 through 70 removed outlier: 4.927A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 64 removed outlier: 4.124A pdb=" N GLY e 64 " --> pdb=" O GLU e 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 59 through 64' Processing helix chain 'f' and resid 7 through 23 removed outlier: 3.931A 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: 3.665A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU f 47 " --> pdb=" O GLN f 43 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 62 removed outlier: 3.769A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLU f 61 " --> pdb=" O GLU f 57 " (cutoff:3.500A) removed outlier: 5.911A 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: 3.639A pdb=" N ARG f 83 " --> pdb=" O ARG f 79 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 4.726A 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: 4.719A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.418A 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: 4.761A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.905A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 5.112A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 3.943A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.648A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 196 through 209 removed outlier: 4.239A 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: 5.989A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE f 221 " --> pdb=" O LEU f 217 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.830A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.061A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 262 removed outlier: 4.685A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.579A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 296 removed outlier: 3.969A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ALA f 295 " --> pdb=" O GLN f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 301 through 306 removed outlier: 4.553A pdb=" N LEU f 305 " --> pdb=" O HIS f 301 " (cutoff:3.500A) removed outlier: 6.055A 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: 4.079A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N VAL f 324 " --> pdb=" O ILE f 320 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N GLN f 325 " --> pdb=" O MET f 321 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) Processing helix chain 'f' and resid 335 through 340 Processing helix chain 'f' and resid 346 through 359 removed outlier: 4.379A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N HIS f 352 " --> pdb=" O ILE f 348 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE f 358 " --> pdb=" O GLU f 354 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.050A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER f 375 " --> pdb=" O ASN f 371 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 388 through 402 removed outlier: 4.237A pdb=" N THR f 392 " --> pdb=" O ASP f 388 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ASP f 393 " --> pdb=" O LYS f 389 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ASP f 394 " --> pdb=" O LEU f 390 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N GLY f 395 " --> pdb=" O LEU f 391 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.827A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 3.563A pdb=" N GLN f 428 " --> pdb=" O GLY f 424 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.531A pdb=" N LEU f 446 " --> pdb=" O SER f 442 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.882A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.055A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 4.219A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 4.602A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.710A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.080A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.156A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.018A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.161A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.328A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 617 removed outlier: 3.534A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N CYS f 616 " --> pdb=" O LEU f 612 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 3.522A pdb=" N LYS f 629 " --> pdb=" O LYS f 625 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.387A 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: 3.669A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 3.725A pdb=" N GLU f 669 " --> pdb=" O GLU f 665 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 678 removed outlier: 3.547A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (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: 4.699A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N HIS f 715 " --> pdb=" O SER f 711 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 4.643A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 3.863A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.350A 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: 5.229A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 788 through 793 removed outlier: 6.923A pdb=" N ALA f 792 " --> pdb=" O MET f 788 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL f 793 " --> pdb=" O SER f 789 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 788 through 793' Processing helix chain 'f' and resid 794 through 801 removed outlier: 4.379A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 26 through 36 removed outlier: 3.760A pdb=" N ALA A 31 " --> pdb=" O GLU A 27 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU A 32 " --> pdb=" O GLY A 28 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU A 33 " --> pdb=" O ASP A 29 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N TYR A 36 " --> pdb=" O LEU A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 64 removed outlier: 6.245A pdb=" N ARG A 43 " --> pdb=" O SER A 39 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLN A 44 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU A 49 " --> pdb=" O ILE A 45 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN A 53 " --> pdb=" O GLU A 49 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASN A 60 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 85 removed outlier: 4.173A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ALA A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LYS A 84 " --> pdb=" O LEU A 80 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN A 85 " --> pdb=" O ALA A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 92 Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 160 through 166 removed outlier: 5.734A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N VAL A 166 " --> pdb=" O THR A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.558A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 3.823A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.362A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 234 removed outlier: 3.750A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N ASP A 234 " --> pdb=" O ALA A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 247 removed outlier: 3.848A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 5.000A 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 267 removed outlier: 4.410A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG A 265 " --> pdb=" O PHE A 261 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 308 removed outlier: 6.085A pdb=" N ARG A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR A 298 " --> pdb=" O GLU A 294 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ASP A 307 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLY A 308 " --> pdb=" O ASN A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 363 removed outlier: 5.891A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N SER A 361 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N MET A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N SER A 363 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.479A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.763A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.958A pdb=" N PHE A 409 " --> pdb=" O THR A 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 85 Processing helix chain 'B' and resid 93 through 104 removed outlier: 5.438A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 176 removed outlier: 3.815A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS B 175 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N VAL B 176 " --> pdb=" O THR B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 201 removed outlier: 3.806A pdb=" N GLU B 196 " --> pdb=" O ASN B 192 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU B 199 " --> pdb=" O GLN B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 4.443A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.770A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 257 removed outlier: 5.153A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N GLN B 257 " --> pdb=" O SER B 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 257' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.551A pdb=" N LEU B 266 " --> pdb=" O ASP B 262 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL B 267 " --> pdb=" O GLY B 263 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG B 268 " --> pdb=" O PRO B 264 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 291 removed outlier: 4.490A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 299 through 318 removed outlier: 4.136A pdb=" N ARG B 303 " --> pdb=" O SER B 299 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N GLU B 304 " --> pdb=" O GLY B 300 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU B 313 " --> pdb=" O MET B 309 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.573A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 removed outlier: 4.372A pdb=" N LYS B 361 " --> pdb=" O ASP B 357 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR B 369 " --> pdb=" O PHE B 365 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 388 removed outlier: 4.187A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ASP B 388 " --> pdb=" O ILE B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.503A pdb=" N GLY B 403 " --> pdb=" O CYS B 399 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 4.093A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 68 removed outlier: 3.578A pdb=" N LYS C 15 " --> pdb=" O LEU C 11 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA C 16 " --> pdb=" O GLU C 12 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SER C 18 " --> pdb=" O GLY C 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG C 21 " --> pdb=" O GLY C 17 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N GLN C 22 " --> pdb=" O SER C 18 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N TYR C 23 " --> pdb=" O GLY C 19 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU C 58 " --> pdb=" O ALA C 54 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 170 removed outlier: 4.372A 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: 4.594A pdb=" N PHE C 175 " --> pdb=" O HIS C 171 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 207 removed outlier: 3.654A pdb=" N LEU C 199 " --> pdb=" O GLY C 195 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) Processing helix chain 'C' and resid 225 through 242 removed outlier: 3.693A pdb=" N MET C 230 " --> pdb=" O GLU C 226 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N VAL C 231 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N HIS C 241 " --> pdb=" O MET C 237 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 266 through 281 removed outlier: 6.208A pdb=" N GLN C 270 " --> pdb=" O ASP C 266 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU C 280 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 removed outlier: 3.614A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) removed outlier: 5.067A 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 334 removed outlier: 3.564A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.972A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 3.920A 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: 6.579A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 392 removed outlier: 3.875A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) Processing helix chain 'C' and resid 399 through 406 removed outlier: 4.228A pdb=" N LYS C 406 " --> pdb=" O LYS C 402 " (cutoff:3.500A) Processing helix chain 'C' and resid 215 through 221 removed outlier: 3.709A pdb=" N GLU C 218 " --> pdb=" O SER C 215 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N LEU C 219 " --> pdb=" O GLY C 216 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N VAL C 220 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N GLN C 221 " --> pdb=" O GLU C 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 215 through 221' Processing helix chain 'D' and resid 40 through 85 removed outlier: 4.275A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE D 61 " --> pdb=" O GLN D 57 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLU D 71 " --> pdb=" O ASN D 67 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE D 82 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLN D 83 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N SER D 84 " --> pdb=" O LYS D 80 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ILE D 85 " --> pdb=" O ARG D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 181 removed outlier: 3.704A pdb=" N GLN D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 187 removed outlier: 3.823A pdb=" N THR D 186 " --> pdb=" O GLU D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 188 through 195 removed outlier: 3.512A pdb=" N ILE D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.529A pdb=" N HIS D 222 " --> pdb=" O ALA D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 258 removed outlier: 3.761A pdb=" N ARG D 245 " --> pdb=" O GLY D 241 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 267 through 272 removed outlier: 4.600A pdb=" N THR D 272 " --> pdb=" O ASP D 268 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 297 removed outlier: 4.184A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N GLU D 284 " --> pdb=" O GLY D 280 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU D 290 " --> pdb=" O GLN D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.602A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 353 removed outlier: 6.436A pdb=" N ARG D 342 " --> pdb=" O ARG D 338 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 360 through 366 removed outlier: 3.737A pdb=" N ALA D 365 " --> pdb=" O GLU D 361 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.530A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL D 387 " --> pdb=" O GLY D 383 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLU D 389 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN D 390 " --> pdb=" O ALA D 386 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 6.251A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 3.593A pdb=" N LEU D 123 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU D 124 " --> pdb=" O ARG D 121 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N LYS D 125 " --> pdb=" O GLU D 122 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 120 through 125' Processing helix chain 'D' and resid 163 through 168 removed outlier: 4.002A pdb=" N ILE D 167 " --> pdb=" O TYR D 164 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N GLY D 168 " --> pdb=" O ALA D 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 52 removed outlier: 3.524A pdb=" N LEU E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N TYR E 12 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS E 14 " --> pdb=" O GLN E 10 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LYS E 15 " --> pdb=" O ASP E 11 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N LEU E 17 " --> pdb=" O ARG E 13 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP E 23 " --> pdb=" O HIS E 19 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS E 27 " --> pdb=" O ASP E 23 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.853A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.611A 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 121 removed outlier: 3.750A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ASN E 121 " --> pdb=" O PRO E 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 116 through 121' Processing helix chain 'E' and resid 138 through 155 removed outlier: 3.674A pdb=" N GLU E 144 " --> pdb=" O GLU E 140 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU E 147 " --> pdb=" O ARG E 143 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 removed outlier: 3.956A pdb=" N VAL E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 4.804A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.866A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 4.597A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 239 removed outlier: 4.720A pdb=" N ILE E 238 " --> pdb=" O GLU E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 248 through 266 removed outlier: 4.773A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET E 264 " --> pdb=" O LEU E 260 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY E 266 " --> pdb=" O ASN E 262 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 6.116A pdb=" N ARG E 309 " --> pdb=" O ASN E 305 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU E 310 " --> pdb=" O GLU E 306 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 335 Processing helix chain 'E' and resid 339 through 358 removed outlier: 3.514A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 381 removed outlier: 3.944A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLU E 381 " --> pdb=" O SER E 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 35 removed outlier: 4.083A pdb=" N GLU F 32 " --> pdb=" O GLY F 28 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LYS F 35 " --> pdb=" O GLU F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 84 removed outlier: 4.452A pdb=" N ARG F 44 " --> pdb=" O GLU F 40 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR F 45 " --> pdb=" O ILE F 41 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU F 47 " --> pdb=" O GLN F 43 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE F 54 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU F 60 " --> pdb=" O LYS F 56 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 5.283A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.872A pdb=" N LYS F 173 " --> pdb=" O ASP F 169 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N MET F 175 " --> pdb=" O ARG F 171 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 3.995A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.092A 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 202 Processing helix chain 'F' and resid 203 through 209 removed outlier: 3.521A pdb=" N LYS F 209 " --> pdb=" O PRO F 205 " (cutoff:3.500A) Processing helix chain 'F' and resid 210 through 216 removed outlier: 3.598A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLY F 216 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing helix chain 'F' and resid 230 through 245 removed outlier: 6.638A pdb=" N THR F 234 " --> pdb=" O GLY F 230 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N LEU F 235 " --> pdb=" O THR F 231 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA F 241 " --> pdb=" O ALA F 237 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLN F 243 " --> pdb=" O ALA F 239 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.171A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 4.939A 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: 4.992A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 293 removed outlier: 4.526A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N THR F 293 " --> pdb=" O ASP F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 320 removed outlier: 5.225A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU F 312 " --> pdb=" O ARG F 308 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP F 318 " --> pdb=" O LEU F 314 " (cutoff:3.500A) Processing helix chain 'F' and resid 334 through 339 removed outlier: 3.621A pdb=" N LEU F 338 " --> pdb=" O ARG F 334 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ASP F 339 " --> pdb=" O VAL F 335 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 334 through 339' Processing helix chain 'F' and resid 358 through 372 removed outlier: 4.857A pdb=" N LYS F 372 " --> pdb=" O ILE F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 3.747A pdb=" N THR F 388 " --> pdb=" O LEU F 384 " (cutoff:3.500A) removed outlier: 5.490A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.877A pdb=" N GLN F 428 " --> pdb=" O ILE F 424 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.100A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE G 29 " --> pdb=" O VAL G 25 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.591A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 4.669A 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: 3.712A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG G 93 " --> pdb=" O SER G 89 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS G 102 " --> pdb=" O ALA G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.916A pdb=" N CYS G 115 " --> pdb=" O VAL G 111 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS G 116 " --> pdb=" O ASP G 112 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 184 removed outlier: 3.548A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS G 184 " --> pdb=" O GLU G 180 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 5.606A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL G 195 " --> pdb=" O PHE G 191 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR G 204 " --> pdb=" O THR G 200 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N VAL G 205 " --> pdb=" O CYS G 201 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU G 206 " --> pdb=" O LEU G 202 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N SER G 207 " --> pdb=" O SER G 203 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 5.124A pdb=" N ALA G 243 " --> pdb=" O LEU G 239 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.840A pdb=" N GLU H 23 " --> pdb=" O LEU H 19 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA H 28 " --> pdb=" O TYR H 24 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY H 31 " --> pdb=" O ALA H 27 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 101 removed outlier: 3.978A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR H 98 " --> pdb=" O ALA H 94 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 123 removed outlier: 3.571A pdb=" N LEU H 110 " --> pdb=" O PRO H 106 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL H 111 " --> pdb=" O THR H 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA H 115 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU H 120 " --> pdb=" O SER H 116 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR H 121 " --> pdb=" O VAL H 117 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR H 122 " --> pdb=" O MET H 118 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 4.272A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N PHE H 199 " --> pdb=" O LEU H 195 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 3.978A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.794A 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 233 removed outlier: 5.063A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 removed outlier: 3.684A pdb=" N ILE I 28 " --> pdb=" O ALA I 24 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N GLY I 32 " --> pdb=" O ILE I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.992A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 5.838A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN I 123 " --> pdb=" O GLN I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 4.075A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N VAL I 172 " --> pdb=" O SER I 168 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 202 removed outlier: 3.833A pdb=" N LYS I 195 " --> pdb=" O ALA I 191 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N ASP I 202 " --> pdb=" O ASN I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.904A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.469A 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 250 removed outlier: 3.512A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU I 248 " --> pdb=" O GLU I 244 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ARG I 249 " --> pdb=" O ALA I 245 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.541A pdb=" N ALA J 22 " --> pdb=" O GLN J 18 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLN J 23 " --> pdb=" O VAL J 19 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL J 26 " --> pdb=" O ALA J 22 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS J 27 " --> pdb=" O GLN J 23 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.785A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 121 removed outlier: 3.537A pdb=" N ILE J 107 " --> pdb=" O THR J 103 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N GLN J 120 " --> pdb=" O GLN J 116 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N SER J 121 " --> pdb=" O ARG J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.959A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 199 removed outlier: 4.084A pdb=" N THR J 187 " --> pdb=" O THR J 183 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.800A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN J 239 " --> pdb=" O GLU J 235 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLU J 240 " --> pdb=" O LYS J 236 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 4.577A pdb=" N THR J 58 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL J 59 " --> pdb=" O GLU J 56 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ARG J 60 " --> pdb=" O ARG J 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.583A pdb=" N GLN j 23 " --> pdb=" O VAL j 19 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS j 27 " --> pdb=" O GLN j 23 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.518A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 121 removed outlier: 3.554A pdb=" N ILE j 107 " --> pdb=" O THR j 103 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N THR j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLN j 120 " --> pdb=" O GLN j 116 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N SER j 121 " --> pdb=" O ARG j 117 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.954A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 183 through 199 removed outlier: 4.139A pdb=" N THR j 187 " --> pdb=" O THR j 183 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU j 197 " --> pdb=" O LYS j 193 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.522A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU j 231 " --> pdb=" O LYS j 227 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU j 233 " --> pdb=" O VAL j 229 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN j 239 " --> pdb=" O GLU j 235 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU j 240 " --> pdb=" O LYS j 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 4.700A pdb=" N THR j 58 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL j 59 " --> pdb=" O GLU j 56 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ARG j 60 " --> pdb=" O ARG j 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'K' and resid 21 through 35 removed outlier: 5.265A pdb=" N TYR K 26 " --> pdb=" O PHE K 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 65 removed outlier: 4.435A pdb=" N ILE K 64 " --> pdb=" O GLU K 60 " (cutoff:3.500A) removed outlier: 5.480A 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: 4.319A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 3.734A pdb=" N THR K 113 " --> pdb=" O VAL K 109 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA K 115 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N PHE K 123 " --> pdb=" O LEU K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.775A pdb=" N SER K 180 " --> pdb=" O GLY K 176 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR K 185 " --> pdb=" O LEU K 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.857A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE K 200 " --> pdb=" O LYS K 196 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.330A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.403A 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 232 through 241 removed outlier: 4.469A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS K 239 " --> pdb=" O GLU K 235 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE K 241 " --> pdb=" O VAL K 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 3.739A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 60 through 65 removed outlier: 4.595A pdb=" N ILE k 64 " --> pdb=" O GLU k 60 " (cutoff:3.500A) removed outlier: 5.766A 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: 4.038A pdb=" N ALA k 85 " --> pdb=" O LEU k 81 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS k 91 " --> pdb=" O THR k 87 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR k 96 " --> pdb=" O ALA k 92 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 123 removed outlier: 3.886A pdb=" N THR k 113 " --> pdb=" O VAL k 109 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALA k 115 " --> pdb=" O SER k 111 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N PHE k 123 " --> pdb=" O LEU k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.607A pdb=" N GLN k 182 " --> pdb=" O GLN k 178 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 4.119A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ILE k 200 " --> pdb=" O LYS k 196 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.116A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.322A 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 232 through 241 removed outlier: 4.289A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS k 239 " --> pdb=" O GLU k 235 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.956A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.558A pdb=" N ARG L 82 " --> pdb=" O THR L 78 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU L 93 " --> pdb=" O ARG L 89 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.501A pdb=" N VAL L 109 " --> pdb=" O VAL L 105 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER L 110 " --> pdb=" O SER L 106 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.149A 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 165 through 180 removed outlier: 3.504A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.609A pdb=" N LEU L 187 " --> pdb=" O ASN L 183 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL L 188 " --> pdb=" O LEU L 184 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG L 193 " --> pdb=" O LYS L 189 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU L 195 " --> pdb=" O GLY L 191 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG L 196 " --> pdb=" O LEU L 192 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 3.656A 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 226 through 234 removed outlier: 5.763A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.956A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.558A pdb=" N ARG l 82 " --> pdb=" O THR l 78 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE l 87 " --> pdb=" O LEU l 83 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU l 93 " --> pdb=" O ARG l 89 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.501A pdb=" N VAL l 109 " --> pdb=" O VAL l 105 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER l 110 " --> pdb=" O SER l 106 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.150A 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 165 through 180 removed outlier: 3.505A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.609A pdb=" N LEU l 187 " --> pdb=" O ASN l 183 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL l 188 " --> pdb=" O LEU l 184 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG l 193 " --> pdb=" O LYS l 189 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU l 195 " --> pdb=" O GLY l 191 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG l 196 " --> pdb=" O LEU l 192 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 3.657A 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 226 through 234 removed outlier: 5.763A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.927A pdb=" N LYS M 28 " --> pdb=" O GLU M 24 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.624A pdb=" N SER M 96 " --> pdb=" O ARG M 92 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN M 97 " --> pdb=" O GLU M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.705A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 179 removed outlier: 3.563A pdb=" N LYS M 173 " --> pdb=" O ARG M 169 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 4.258A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU M 192 " --> pdb=" O ASP M 188 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 233 removed outlier: 4.828A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 234 through 243 removed outlier: 4.482A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N LEU M 243 " --> pdb=" O ALA M 239 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.926A pdb=" N LYS m 28 " --> pdb=" O GLU m 24 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.625A pdb=" N SER m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN m 97 " --> pdb=" O GLU m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.706A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 179 removed outlier: 3.563A pdb=" N LYS m 173 " --> pdb=" O ARG m 169 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 4.258A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU m 192 " --> pdb=" O ASP m 188 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 233 removed outlier: 4.828A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) Processing helix chain 'm' and resid 234 through 243 removed outlier: 4.482A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LEU m 243 " --> pdb=" O ALA m 239 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.512A pdb=" N ALA N 54 " --> pdb=" O ALA N 50 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU N 69 " --> pdb=" O PHE N 65 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.547A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.505A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ASP N 140 " --> pdb=" O TYR N 136 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA N 141 " --> pdb=" O GLY N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.632A pdb=" N LEU N 162 " --> pdb=" O ASN N 158 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ALA N 163 " --> pdb=" O ALA N 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.512A pdb=" N ALA n 54 " --> pdb=" O ALA n 50 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE n 68 " --> pdb=" O GLY n 64 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU n 69 " --> pdb=" O PHE n 65 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.547A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.505A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ASP n 140 " --> pdb=" O TYR n 136 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA n 141 " --> pdb=" O GLY n 137 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.632A pdb=" N LEU n 162 " --> pdb=" O ASN n 158 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.598A pdb=" N SER O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.512A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR O 90 " --> pdb=" O MET O 86 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 141 removed outlier: 3.570A pdb=" N ALA O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.626A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.598A pdb=" N SER o 60 " --> pdb=" O THR o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.512A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR o 90 " --> pdb=" O MET o 86 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 141 removed outlier: 3.570A pdb=" N ALA o 136 " --> pdb=" O LEU o 132 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.626A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.841A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.706A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 4.155A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 4.090A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.733A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.841A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.706A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 4.155A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 4.090A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.732A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 51 through 71 removed outlier: 3.568A pdb=" N GLN Q 65 " --> pdb=" O GLN Q 61 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N TYR Q 67 " --> pdb=" O ASN Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 93 removed outlier: 3.676A pdb=" N THR Q 84 " --> pdb=" O ALA Q 80 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.464A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU Q 140 " --> pdb=" O ALA Q 136 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.861A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 51 through 71 removed outlier: 3.568A pdb=" N GLN q 65 " --> pdb=" O GLN q 61 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYR q 67 " --> pdb=" O ASN q 63 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 93 removed outlier: 3.676A pdb=" N THR q 84 " --> pdb=" O ALA q 80 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.464A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU q 140 " --> pdb=" O ALA q 136 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.860A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.845A pdb=" N CYS R 52 " --> pdb=" O GLY R 48 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG R 64 " --> pdb=" O ALA R 60 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE R 65 " --> pdb=" O ARG R 61 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.762A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.818A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY R 142 " --> pdb=" O VAL R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 removed outlier: 3.672A pdb=" N ARG R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.860A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.845A pdb=" N CYS r 52 " --> pdb=" O GLY r 48 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG r 64 " --> pdb=" O ALA r 60 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE r 65 " --> pdb=" O ARG r 61 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.762A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.818A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.672A pdb=" N ARG r 166 " --> pdb=" O GLN r 162 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.859A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.716A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER S 78 " --> pdb=" O MET S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.502A pdb=" N ILE S 88 " --> pdb=" O THR S 84 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER S 93 " --> pdb=" O ALA S 89 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 removed outlier: 3.619A pdb=" N LEU S 145 " --> pdb=" O ALA S 141 " (cutoff:3.500A) Proline residue: S 147 - end of helix removed outlier: 3.614A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.677A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE S 179 " --> pdb=" O VAL S 175 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.716A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER s 78 " --> pdb=" O MET s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.501A pdb=" N ILE s 88 " --> pdb=" O THR s 84 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER s 93 " --> pdb=" O ALA s 89 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 removed outlier: 3.619A pdb=" N LEU s 145 " --> pdb=" O ALA s 141 " (cutoff:3.500A) Proline residue: s 147 - end of helix removed outlier: 3.614A pdb=" N ASN s 151 " --> pdb=" O PRO s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 186 removed outlier: 3.677A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE s 179 " --> pdb=" O VAL s 175 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.545A pdb=" N PHE T 60 " --> pdb=" O ASP T 56 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.751A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.563A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.868A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.507A pdb=" N GLU T 170 " --> pdb=" O ARG T 166 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG T 179 " --> pdb=" O VAL T 175 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.501A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.545A pdb=" N PHE t 60 " --> pdb=" O ASP t 56 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE t 72 " --> pdb=" O GLY t 68 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.751A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.563A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.868A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 removed outlier: 3.507A pdb=" N GLU t 170 " --> pdb=" O ARG t 166 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG t 179 " --> pdb=" O VAL t 175 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.501A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.064A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.334A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 4.952A 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: 3.644A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG g 93 " --> pdb=" O SER g 89 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA g 99 " --> pdb=" O ARG g 95 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.551A pdb=" N CYS g 115 " --> pdb=" O VAL g 111 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS g 116 " --> pdb=" O ASP g 112 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 184 removed outlier: 3.829A pdb=" N SER g 177 " --> pdb=" O THR g 173 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS g 184 " --> pdb=" O GLU g 180 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 6.157A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL g 195 " --> pdb=" O PHE g 191 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.512A pdb=" N ALA g 243 " --> pdb=" O LEU g 239 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.718A pdb=" N GLU h 23 " --> pdb=" O LEU h 19 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA h 28 " --> pdb=" O TYR h 24 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 5.073A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N HIS h 63 " --> pdb=" O GLU h 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 58 through 63' Processing helix chain 'h' and resid 80 through 102 removed outlier: 3.780A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TYR h 97 " --> pdb=" O LEU h 93 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.596A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER h 116 " --> pdb=" O GLN h 112 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TYR h 121 " --> pdb=" O VAL h 117 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N THR h 122 " --> pdb=" O MET h 118 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.733A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE h 199 " --> pdb=" O LEU h 195 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 4.122A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.731A 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 233 removed outlier: 6.039A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 32 removed outlier: 4.115A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR i 23 " --> pdb=" O TYR i 19 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU i 26 " --> pdb=" O GLU i 22 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA i 27 " --> pdb=" O TYR i 23 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ILE i 28 " --> pdb=" O ALA i 24 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N GLY i 32 " --> pdb=" O ILE i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 80 through 102 removed outlier: 3.682A pdb=" N ASN i 84 " --> pdb=" O THR i 80 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA i 94 " --> pdb=" O LEU i 90 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU i 98 " --> pdb=" O ALA i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 5.907A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N PHE i 124 " --> pdb=" O ALA i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 168 through 179 removed outlier: 4.487A pdb=" N VAL i 172 " --> pdb=" O SER i 168 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N SER i 173 " --> pdb=" O ALA i 169 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 3.631A pdb=" N LYS i 195 " --> pdb=" O ALA i 191 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 4.277A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.501A 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 250 removed outlier: 3.649A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU i 242 " --> pdb=" O LYS i 238 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU i 244 " --> pdb=" O HIS i 240 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU i 248 " --> pdb=" O GLU i 244 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG i 249 " --> pdb=" O ALA i 245 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'U' and resid 786 through 789 removed outlier: 5.408A pdb=" N THR U 786 " --> pdb=" O VAL U 884 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA U 882 " --> pdb=" O VAL U 788 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 874 through 879 removed outlier: 5.666A pdb=" N ASN U 874 " --> pdb=" O CYS U 806 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N CYS U 806 " --> pdb=" O ASN U 874 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN U 876 " --> pdb=" O SER U 804 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER U 804 " --> pdb=" O GLN U 876 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'U' and resid 900 through 903 removed outlier: 3.675A pdb=" N GLN U 901 " --> pdb=" O LYS U 915 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ILE U 913 " --> pdb=" O PHE U 903 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'V' and resid 449 through 452 removed outlier: 3.675A pdb=" N TYR V 457 " --> pdb=" O ASN V 452 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.673A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'X' and resid 376 through 380 removed outlier: 3.674A pdb=" N VAL X 384 " --> pdb=" O ASP X 379 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.078A pdb=" N ASP Y 348 " --> pdb=" O ILE Y 353 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'Z' and resid 37 through 40 removed outlier: 4.281A pdb=" N ASN Z 52 " --> pdb=" O LEU Z 40 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'Z' and resid 46 through 50 removed outlier: 4.038A pdb=" N LYS Z 8 " --> pdb=" O LYS Z 46 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR Z 159 " --> pdb=" O GLN Z 7 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'Z' and resid 93 through 97 removed outlier: 3.621A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'a' and resid 320 through 326 removed outlier: 4.235A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'b' and resid 47 through 53 removed outlier: 4.104A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'c' and resid 65 through 69 removed outlier: 6.890A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'c' and resid 71 through 75 removed outlier: 3.754A pdb=" N PHE c 73 " --> pdb=" O LEU c 56 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N MET c 54 " --> pdb=" O MET c 75 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.645A pdb=" N THR A 99 " --> pdb=" O VAL A 140 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 111 through 114 Processing sheet with id= 17, first strand: chain 'A' and resid 213 through 216 removed outlier: 3.840A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 107 through 112 removed outlier: 4.966A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N SER B 149 " --> pdb=" O LEU B 163 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY B 161 " --> pdb=" O LEU B 151 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 119 through 125 removed outlier: 5.440A pdb=" N ASN B 119 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 245 through 250 removed outlier: 4.113A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA B 330 " --> pdb=" O ILE B 284 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N LYS B 220 " --> pdb=" O VAL B 325 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL B 327 " --> pdb=" O LYS B 220 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 71 through 77 removed outlier: 4.290A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'C' and resid 84 through 88 removed outlier: 3.513A pdb=" N VAL C 85 " --> pdb=" O VAL C 97 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'C' and resid 210 through 214 removed outlier: 3.602A pdb=" N THR C 210 " --> pdb=" O PRO C 243 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA C 294 " --> pdb=" O MET C 248 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY C 190 " --> pdb=" O THR C 295 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 110 through 114 removed outlier: 3.662A pdb=" N VAL D 103 " --> pdb=" O TYR D 111 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'D' and resid 226 through 231 removed outlier: 3.632A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 78 through 81 removed outlier: 3.612A pdb=" N VAL E 81 " --> pdb=" O PHE E 69 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 194 through 198 removed outlier: 4.138A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ILE E 229 " --> pdb=" O ASN E 194 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N CYS E 228 " --> pdb=" O ARG E 272 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.818A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER F 91 " --> pdb=" O VAL F 151 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N VAL F 93 " --> pdb=" O ASP F 149 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 222 through 227 Processing sheet with id= 30, first strand: chain 'F' and resid 246 through 251 removed outlier: 4.820A pdb=" N THR F 247 " --> pdb=" O PRO F 280 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER F 281 " --> pdb=" O GLN F 325 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.509A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.338A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N MET G 80 " --> pdb=" O HIS G 68 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N VAL G 151 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR G 159 " --> pdb=" O ASP G 155 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.050A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.538A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU H 134 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 160 through 164 removed outlier: 5.591A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.771A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL I 76 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LEU I 135 " --> pdb=" O SER I 75 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY I 157 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'I' and resid 161 through 165 removed outlier: 5.171A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ILE I 37 " --> pdb=" O LEU I 44 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N LEU I 44 " --> pdb=" O ILE I 37 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N GLU I 219 " --> pdb=" O LYS I 222 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.857A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL J 134 " --> pdb=" O CYS J 70 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.729A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ASN J 205 " --> pdb=" O LYS J 47 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.923A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL j 134 " --> pdb=" O CYS j 70 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.715A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS j 47 " --> pdb=" O ASN j 205 " (cutoff:3.500A) removed outlier: 8.347A pdb=" N ASN j 205 " --> pdb=" O LYS j 47 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 66 through 70 removed outlier: 6.851A pdb=" N LYS K 66 " --> pdb=" O MET K 78 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N MET K 78 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA K 140 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ASP K 157 " --> pdb=" O THR K 161 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.138A pdb=" N THR K 36 " --> pdb=" O GLU K 51 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'k' and resid 66 through 70 removed outlier: 6.635A pdb=" N LYS k 66 " --> pdb=" O MET k 78 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET k 78 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N CYS k 76 " --> pdb=" O VAL k 68 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER k 79 " --> pdb=" O ALA k 140 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA k 140 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ASP k 157 " --> pdb=" O THR k 161 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.174A pdb=" N THR k 36 " --> pdb=" O GLU k 51 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.643A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 158 through 162 removed outlier: 5.236A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.643A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'l' and resid 158 through 162 removed outlier: 5.237A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 66 through 69 removed outlier: 6.417A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY M 74 " --> pdb=" O GLY M 138 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET M 136 " --> pdb=" O ALA M 76 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE M 135 " --> pdb=" O ILE M 151 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.298A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER M 214 " --> pdb=" O PHE M 47 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'm' and resid 66 through 69 removed outlier: 6.417A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY m 74 " --> pdb=" O GLY m 138 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N MET m 136 " --> pdb=" O ALA m 76 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE m 135 " --> pdb=" O ILE m 151 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.297A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER m 214 " --> pdb=" O PHE m 47 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.733A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.388A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.733A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.389A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.397A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL O 103 " --> pdb=" O ASN O 40 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.575A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N THR O 18 " --> pdb=" O ASN O 172 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.397A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL o 103 " --> pdb=" O ASN o 40 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.575A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N THR o 18 " --> pdb=" O ASN o 172 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.681A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.639A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.680A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.639A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 41 through 48 removed outlier: 5.913A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.916A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'q' and resid 41 through 48 removed outlier: 5.913A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.916A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.371A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR R 44 " --> pdb=" O MET R 100 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.417A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER R 18 " --> pdb=" O ALA R 173 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.371A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR r 44 " --> pdb=" O MET r 100 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.417A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 43 through 46 removed outlier: 6.644A pdb=" N THR S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.888A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N THR S 27 " --> pdb=" O ALA S 192 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 's' and resid 43 through 46 removed outlier: 6.645A pdb=" N THR s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 's' and resid 135 through 139 removed outlier: 5.889A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N THR s 27 " --> pdb=" O ALA s 192 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 42 through 45 removed outlier: 4.674A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.380A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 7.891A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.290A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 't' and resid 42 through 45 removed outlier: 4.674A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 't' and resid 136 through 139 removed outlier: 4.379A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 7.891A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.291A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.310A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N CYS g 137 " --> pdb=" O THR g 81 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET g 138 " --> pdb=" O CYS g 154 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.179A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.514A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLN h 148 " --> pdb=" O PHE h 156 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.669A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'i' and resid 33 through 36 removed outlier: 4.930A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N GLU i 219 " --> pdb=" O LYS i 222 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.914A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL i 76 " --> pdb=" O LYS i 64 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU i 135 " --> pdb=" O SER i 75 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY i 157 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) 4872 hydrogen bonds defined for protein. 14547 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: 57.72 Time building geometry restraints manager: 34.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 30227 1.33 - 1.45: 17854 1.45 - 1.57: 57998 1.57 - 1.69: 27 1.69 - 1.82: 1015 Bond restraints: 107121 Sorted by residual: bond pdb=" C4 ATP A 434 " pdb=" C5 ATP A 434 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.18e+01 bond pdb=" C4 ATP D 440 " pdb=" C5 ATP D 440 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.97e+01 bond pdb=" C4 ATP B 441 " pdb=" C5 ATP B 441 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.46e+01 bond pdb=" C4 ATP C 407 " pdb=" C5 ATP C 407 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.35e+01 bond pdb=" C5 ATP D 440 " pdb=" C6 ATP D 440 " ideal model delta sigma weight residual 1.409 1.474 -0.065 1.00e-02 1.00e+04 4.17e+01 ... (remaining 107116 not shown) Histogram of bond angle deviations from ideal: 96.70 - 105.09: 1925 105.09 - 113.48: 59859 113.48 - 121.87: 60705 121.87 - 130.26: 21872 130.26 - 138.65: 487 Bond angle restraints: 144848 Sorted by residual: angle pdb=" PB ATP D 440 " pdb=" O3B ATP D 440 " pdb=" PG ATP D 440 " ideal model delta sigma weight residual 139.87 116.17 23.70 1.00e+00 1.00e+00 5.62e+02 angle pdb=" PA ATP C 407 " pdb=" O3A ATP C 407 " pdb=" PB ATP C 407 " ideal model delta sigma weight residual 136.83 113.70 23.13 1.00e+00 1.00e+00 5.35e+02 angle pdb=" PA ATP B 441 " pdb=" O3A ATP B 441 " pdb=" PB ATP B 441 " ideal model delta sigma weight residual 136.83 116.34 20.49 1.00e+00 1.00e+00 4.20e+02 angle pdb=" PB ATP A 434 " pdb=" O3B ATP A 434 " pdb=" PG ATP A 434 " ideal model delta sigma weight residual 139.87 119.73 20.14 1.00e+00 1.00e+00 4.06e+02 angle pdb=" PA ATP D 440 " pdb=" O3A ATP D 440 " pdb=" PB ATP D 440 " ideal model delta sigma weight residual 136.83 116.71 20.12 1.00e+00 1.00e+00 4.05e+02 ... (remaining 144843 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.28: 63209 25.28 - 50.56: 1985 50.56 - 75.84: 147 75.84 - 101.13: 22 101.13 - 126.41: 3 Dihedral angle restraints: 65366 sinusoidal: 26109 harmonic: 39257 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 -113.40 -66.60 0 5.00e+00 4.00e-02 1.77e+02 dihedral pdb=" CA ASN U 880 " pdb=" C ASN U 880 " pdb=" N PRO U 881 " pdb=" CA PRO U 881 " ideal model delta harmonic sigma weight residual 180.00 119.54 60.46 0 5.00e+00 4.00e-02 1.46e+02 dihedral pdb=" CA LEU D 335 " pdb=" C LEU D 335 " pdb=" N PRO D 336 " pdb=" CA PRO D 336 " ideal model delta harmonic sigma weight residual 180.00 119.69 60.31 0 5.00e+00 4.00e-02 1.46e+02 ... (remaining 65363 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 14239 0.083 - 0.167: 2020 0.167 - 0.250: 165 0.250 - 0.334: 25 0.334 - 0.417: 8 Chirality restraints: 16457 Sorted by residual: 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 2.23 0.42 2.00e-01 2.50e+01 4.35e+00 chirality pdb=" CB ILE i 105 " pdb=" CA ILE i 105 " pdb=" CG1 ILE i 105 " pdb=" CG2 ILE i 105 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.41 2.00e-01 2.50e+01 4.16e+00 chirality pdb=" CB ILE I 105 " pdb=" CA ILE I 105 " pdb=" CG1 ILE I 105 " pdb=" CG2 ILE I 105 " both_signs ideal model delta sigma weight residual False 2.64 2.25 0.40 2.00e-01 2.50e+01 3.97e+00 ... (remaining 16454 not shown) Planarity restraints: 18729 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D 335 " 0.086 5.00e-02 4.00e+02 1.31e-01 2.75e+01 pdb=" N PRO D 336 " -0.227 5.00e-02 4.00e+02 pdb=" CA PRO D 336 " 0.073 5.00e-02 4.00e+02 pdb=" CD PRO D 336 " 0.067 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO F 228 " -0.077 5.00e-02 4.00e+02 1.18e-01 2.22e+01 pdb=" N PRO F 229 " 0.204 5.00e-02 4.00e+02 pdb=" CA PRO F 229 " -0.061 5.00e-02 4.00e+02 pdb=" CD PRO F 229 " -0.066 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS D 125 " -0.073 5.00e-02 4.00e+02 1.12e-01 1.99e+01 pdb=" N PRO D 126 " 0.193 5.00e-02 4.00e+02 pdb=" CA PRO D 126 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO D 126 " -0.062 5.00e-02 4.00e+02 ... (remaining 18726 not shown) Histogram of nonbonded interaction distances: 1.82 - 2.44: 328 2.44 - 3.05: 60426 3.05 - 3.67: 161705 3.67 - 4.28: 231386 4.28 - 4.90: 374281 Nonbonded interactions: 828126 Sorted by model distance: nonbonded pdb=" OG1 THR D 213 " pdb="MG MG D 441 " model vdw 1.823 2.170 nonbonded pdb=" O LYS W 179 " pdb=" CG LYS W 180 " model vdw 1.878 3.440 nonbonded pdb=" O1B ATP A 434 " pdb="MG MG A 435 " model vdw 1.902 2.170 nonbonded pdb=" O3G ATP D 440 " pdb="MG MG D 441 " model vdw 1.917 2.170 nonbonded pdb=" O1G ATP B 441 " pdb="MG MG B 442 " model vdw 1.927 2.170 ... (remaining 828121 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' and (resid 6 through 44 or (resid 45 through 46 and (name N or name C \ A or name C or name O or name CB )) or resid 47 through 186 or (resid 187 throug \ h 188 and (name N or name CA or name C or name O or name CB )) or resid 189 thro \ ugh 244)) selection = (chain 'g' and resid 6 through 244) } ncs_group { reference = (chain 'H' and (resid 5 through 35 or (resid 36 and (name N or name CA or name C \ or name O or name CB )) or resid 37 through 51 or (resid 52 through 55 and (nam \ e N or name CA or name C or name O or name CB )) or resid 56 through 183 or (res \ id 184 and (name N or name CA or name C or name O or name CB )) or resid 185 thr \ ough 195 or (resid 196 and (name N or name CA or name C or name O or name CB )) \ or resid 197 through 198 or (resid 199 through 200 and (name N or name CA or nam \ e C or name O or name CB )) or resid 201 or (resid 202 and (name N or name CA or \ name C or name O or name CB )) or resid 203 through 226 or (resid 227 and (name \ N or name CA or name C or name O or name CB )) or resid 228 through 234)) selection = (chain 'h' and resid 5 through 234) } ncs_group { reference = (chain 'I' and (resid 4 through 50 or (resid 51 through 52 and (name N or name C \ A or name C or name O or name CB )) or resid 53 or (resid 54 and (name N or name \ CA or name C or name O or name CB )) or resid 55 through 200 or (resid 201 and \ (name N or name CA or name C or name O or name CB )) or resid 202 through 251)) selection = (chain 'i' and resid 4 through 251) } ncs_group { reference = (chain 'J' and (resid 2 through 45 or (resid 46 through 51 and (name N or name C \ A or name C or name O or name CB )) or resid 52 through 162 or (resid 163 and (n \ ame N or name CA or name C or name O or name CB )) or (resid 164 through 166 and \ (name N or name CA or name C or name O or name CB )) or resid 167 through 168 o \ r (resid 169 through 170 and (name N or name CA or name C or name O or name CB ) \ ) or resid 171 through 240)) selection = chain 'j' } ncs_group { reference = (chain 'K' and ((resid 8 and (name N or name CA or name C or name O or name CB ) \ ) or resid 9 through 241)) 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.720 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 45.110 Check model and map are aligned: 1.200 Set scattering table: 0.770 Process input model: 283.400 Find NCS groups from input model: 6.840 Set up NCS constraints: 1.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 350.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8310 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 : 0.007 0.113 107121 Z= 0.449 Angle : 1.109 23.699 144848 Z= 0.613 Chirality : 0.059 0.417 16457 Planarity : 0.007 0.131 18729 Dihedral : 11.701 126.407 40092 Min Nonbonded Distance : 1.823 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.43 % Allowed : 9.40 % Favored : 90.17 % Rotamer: Outliers : 0.72 % Allowed : 4.87 % Favored : 94.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.12 % Twisted Proline : 3.61 % Twisted General : 0.46 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.98 (0.05), residues: 13386 helix: -3.80 (0.04), residues: 5795 sheet: -1.41 (0.12), residues: 1868 loop : -3.29 (0.07), residues: 5723 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.004 TRP m 215 HIS 0.018 0.002 HIS S 77 PHE 0.052 0.003 PHE g 163 TYR 0.042 0.003 TYR W 273 ARG 0.018 0.001 ARG L 89 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1421 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 1340 time to evaluate : 9.607 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 118 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7907 (pp) REVERT: U 362 ASN cc_start: 0.7176 (m-40) cc_final: 0.6727 (t0) REVERT: U 520 MET cc_start: 0.8983 (mmm) cc_final: 0.8575 (mmm) REVERT: U 695 MET cc_start: 0.8609 (mtm) cc_final: 0.8254 (mmp) REVERT: V 106 ARG cc_start: 0.8895 (mtt180) cc_final: 0.8630 (tpm170) REVERT: V 114 TYR cc_start: 0.8252 (m-80) cc_final: 0.7946 (m-10) REVERT: V 139 MET cc_start: 0.9011 (ttm) cc_final: 0.8798 (tpp) REVERT: V 201 ARG cc_start: 0.8959 (mtt180) cc_final: 0.8043 (mtp-110) REVERT: V 301 GLU cc_start: 0.8820 (tp30) cc_final: 0.8462 (tp30) REVERT: W 88 MET cc_start: 0.3687 (mpp) cc_final: 0.3121 (mpp) REVERT: W 125 ILE cc_start: 0.9388 (tp) cc_final: 0.9170 (tt) REVERT: W 145 LEU cc_start: 0.8443 (tt) cc_final: 0.8239 (tt) REVERT: W 214 PHE cc_start: 0.8749 (m-10) cc_final: 0.8529 (m-80) REVERT: Z 91 ILE cc_start: 0.8968 (OUTLIER) cc_final: 0.8503 (mt) REVERT: a 112 ILE cc_start: 0.8783 (OUTLIER) cc_final: 0.7662 (pp) REVERT: a 128 LEU cc_start: 0.9071 (tp) cc_final: 0.8757 (tt) REVERT: b 16 MET cc_start: 0.7401 (mmm) cc_final: 0.7018 (mmm) REVERT: b 70 ARG cc_start: 0.9390 (ttm170) cc_final: 0.9060 (ptt180) REVERT: b 181 ASP cc_start: 0.9268 (m-30) cc_final: 0.8841 (p0) REVERT: c 284 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7543 (mm) REVERT: d 144 MET cc_start: 0.8908 (mmp) cc_final: 0.8355 (mtm) REVERT: e 48 VAL cc_start: 0.7958 (t) cc_final: 0.7652 (t) REVERT: f 133 MET cc_start: 0.7743 (tmm) cc_final: 0.7467 (tmm) REVERT: f 199 ASN cc_start: 0.9168 (t0) cc_final: 0.8912 (t0) REVERT: f 344 VAL cc_start: 0.7285 (OUTLIER) cc_final: 0.6826 (p) REVERT: f 370 MET cc_start: 0.9544 (ttt) cc_final: 0.9217 (tmm) REVERT: f 407 MET cc_start: 0.8161 (mtm) cc_final: 0.7929 (mtm) REVERT: f 631 LYS cc_start: 0.8848 (tppt) cc_final: 0.8505 (tptt) REVERT: A 49 GLU cc_start: 0.9275 (tt0) cc_final: 0.8808 (tp30) REVERT: A 163 MET cc_start: 0.8491 (mmm) cc_final: 0.8175 (ptm) REVERT: A 274 PHE cc_start: 0.9197 (m-10) cc_final: 0.8833 (m-80) REVERT: B 35 LYS cc_start: 0.4990 (OUTLIER) cc_final: 0.4298 (tttt) REVERT: B 48 LYS cc_start: 0.8079 (pttp) cc_final: 0.7480 (mmtt) REVERT: B 49 LEU cc_start: 0.7899 (tm) cc_final: 0.7654 (tm) REVERT: B 105 THR cc_start: 0.9051 (m) cc_final: 0.8633 (p) REVERT: B 405 MET cc_start: 0.9023 (mmm) cc_final: 0.8561 (mmp) REVERT: F 55 MET cc_start: 0.7583 (mmp) cc_final: 0.7224 (tpp) REVERT: F 61 ARG cc_start: 0.9461 (ttm-80) cc_final: 0.9258 (mmp80) REVERT: F 366 MET cc_start: 0.9216 (mmt) cc_final: 0.8891 (mmm) REVERT: F 405 MET cc_start: 0.8635 (mtm) cc_final: 0.8348 (tmm) REVERT: I 179 TYR cc_start: 0.5811 (t80) cc_final: 0.5576 (t80) REVERT: L 26 MET cc_start: 0.8464 (mmt) cc_final: 0.8197 (mmm) REVERT: O 135 MET cc_start: 0.9017 (tpp) cc_final: 0.8738 (tpt) REVERT: P 158 MET cc_start: 0.8282 (mtp) cc_final: 0.7395 (mtp) REVERT: T 180 ASP cc_start: 0.8981 (t0) cc_final: 0.8717 (t0) REVERT: g 113 MET cc_start: 0.9578 (mmp) cc_final: 0.9058 (mmp) REVERT: g 236 ASP cc_start: 0.9294 (t0) cc_final: 0.8971 (t0) REVERT: k 78 MET cc_start: 0.8713 (ptp) cc_final: 0.8405 (ppp) REVERT: k 228 MET cc_start: 0.6104 (mpp) cc_final: 0.5893 (mpp) REVERT: l 26 MET cc_start: 0.8708 (mmt) cc_final: 0.8316 (mmt) REVERT: o 153 ASN cc_start: 0.9114 (t0) cc_final: 0.8736 (m-40) REVERT: p 4 MET cc_start: 0.8571 (mmt) cc_final: 0.8256 (mmt) REVERT: q 2 GLU cc_start: 0.8398 (pm20) cc_final: 0.8156 (pm20) REVERT: r 67 GLU cc_start: 0.8768 (tt0) cc_final: 0.8461 (tp30) outliers start: 81 outliers final: 13 residues processed: 1410 average time/residue: 1.1660 time to fit residues: 2755.7914 Evaluate side-chains 764 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 745 time to evaluate : 9.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 118 LEU Chi-restraints excluded: chain U residue 819 VAL Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Z residue 91 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain F residue 416 THR Chi-restraints excluded: chain k residue 139 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1125 optimal weight: 20.0000 chunk 1010 optimal weight: 6.9990 chunk 560 optimal weight: 4.9990 chunk 345 optimal weight: 9.9990 chunk 681 optimal weight: 20.0000 chunk 539 optimal weight: 5.9990 chunk 1044 optimal weight: 5.9990 chunk 404 optimal weight: 6.9990 chunk 635 optimal weight: 6.9990 chunk 777 optimal weight: 4.9990 chunk 1210 optimal weight: 7.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN U 89 ASN U 107 HIS U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 218 GLN U 241 ASN ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 377 HIS U 421 GLN U 464 GLN U 541 HIS ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 596 ASN U 647 HIS U 665 ASN U 734 GLN U 749 GLN U 768 GLN U 777 HIS U 888 GLN V 62 HIS V 146 GLN V 177 ASN ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 257 ASN V 453 HIS ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 84 ASN W 107 GLN W 203 GLN W 228 ASN W 246 HIS ** W 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN W 454 ASN ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 329 ASN Y 31 HIS Y 48 ASN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN Y 136 HIS Y 178 ASN ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 12 HIS Z 96 HIS ** Z 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 86 GLN a 152 HIS ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 227 ASN a 332 HIS a 370 GLN b 137 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN c 130 GLN c 149 GLN c 185 ASN c 197 ASN c 199 HIS ** c 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 254 ASN c 274 ASN d 116 HIS ** d 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 43 GLN ** f 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 112 ASN f 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 327 ASN ** 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 611 GLN f 619 HIS f 747 GLN ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 855 GLN ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN A 304 ASN A 314 ASN B 55 HIS B 82 GLN B 84 GLN B 195 GLN B 207 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 124 HIS ** C 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 380 GLN D 67 ASN D 74 HIS ** D 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 GLN D 301 GLN D 302 ASN D 414 HIS ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN E 124 HIS E 194 ASN E 225 HIS ** E 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 254 GLN E 300 HIS E 316 HIS E 339 ASN F 207 ASN F 218 GLN F 315 ASN F 333 ASN ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 119 GLN H 166 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 155 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 225 ASN L 152 ASN ** M 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN Q 27 GLN R 151 GLN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 71 HIS i 69 ASN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN i 235 GLN j 116 GLN k 23 GLN k 99 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 225 ASN l 20 HIS l 152 ASN n 28 ASN o 172 ASN p 169 GLN Total number of N/Q/H flips: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8367 moved from start: 0.2472 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 107121 Z= 0.314 Angle : 0.787 15.100 144848 Z= 0.415 Chirality : 0.046 0.293 16457 Planarity : 0.006 0.104 18729 Dihedral : 7.714 110.558 14899 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.26 % Allowed : 9.07 % Favored : 90.67 % Rotamer: Outliers : 1.84 % Allowed : 9.27 % Favored : 88.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.13 % Twisted Proline : 2.34 % Twisted General : 0.22 % 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: -2.94 (0.07), residues: 13386 helix: -1.36 (0.06), residues: 6044 sheet: -0.93 (0.12), residues: 1876 loop : -2.96 (0.07), residues: 5466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP m 215 HIS 0.015 0.001 HIS i 30 PHE 0.026 0.002 PHE I 61 TYR 0.032 0.002 TYR W 174 ARG 0.010 0.001 ARG A 366 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 996 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 790 time to evaluate : 9.569 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 118 LEU cc_start: 0.8319 (OUTLIER) cc_final: 0.7992 (pp) REVERT: U 137 MET cc_start: 0.8761 (mmm) cc_final: 0.8522 (mmm) REVERT: U 188 MET cc_start: 0.8044 (mmm) cc_final: 0.7843 (ttt) REVERT: U 239 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7058 (tm-30) REVERT: U 362 ASN cc_start: 0.7265 (m-40) cc_final: 0.6773 (t0) REVERT: U 520 MET cc_start: 0.9045 (mmm) cc_final: 0.8509 (mmm) REVERT: V 106 ARG cc_start: 0.8864 (mtt180) cc_final: 0.8659 (tpm170) REVERT: V 139 MET cc_start: 0.9083 (ttm) cc_final: 0.8866 (tpp) REVERT: V 201 ARG cc_start: 0.8989 (mtt180) cc_final: 0.8236 (mtp180) REVERT: V 223 LYS cc_start: 0.8539 (pttm) cc_final: 0.8329 (mmpt) REVERT: V 301 GLU cc_start: 0.8848 (tp30) cc_final: 0.8333 (tm-30) REVERT: W 1 MET cc_start: 0.3868 (tpt) cc_final: 0.3482 (ttm) REVERT: W 87 ILE cc_start: 0.2609 (OUTLIER) cc_final: 0.1934 (pt) REVERT: W 104 MET cc_start: 0.8691 (mmp) cc_final: 0.8379 (mmm) REVERT: W 142 ARG cc_start: 0.7851 (mtt180) cc_final: 0.7622 (mmt90) REVERT: W 213 PHE cc_start: 0.8315 (p90) cc_final: 0.8078 (p90) REVERT: W 288 HIS cc_start: 0.8615 (m-70) cc_final: 0.8369 (m-70) REVERT: X 212 MET cc_start: 0.8928 (tpp) cc_final: 0.8724 (tpt) REVERT: b 16 MET cc_start: 0.7899 (mmm) cc_final: 0.7322 (mmm) REVERT: b 70 ARG cc_start: 0.9401 (ttm170) cc_final: 0.9094 (ptt180) REVERT: b 79 GLN cc_start: 0.8453 (tp40) cc_final: 0.8222 (tp-100) REVERT: b 181 ASP cc_start: 0.9275 (m-30) cc_final: 0.8884 (p0) REVERT: c 57 MET cc_start: 0.8570 (OUTLIER) cc_final: 0.7818 (mtp) REVERT: c 106 GLU cc_start: 0.6758 (pm20) cc_final: 0.6128 (pm20) REVERT: d 1 MET cc_start: 0.5415 (tpp) cc_final: 0.4898 (tpp) REVERT: d 144 MET cc_start: 0.8874 (mmp) cc_final: 0.8341 (mtm) REVERT: e 1 MET cc_start: 0.7557 (tpp) cc_final: 0.7060 (tpp) REVERT: f 58 MET cc_start: 0.8052 (mtt) cc_final: 0.7789 (mtp) REVERT: f 63 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.9072 (tp) REVERT: f 89 MET cc_start: 0.8113 (OUTLIER) cc_final: 0.7850 (mtp) REVERT: f 344 VAL cc_start: 0.7553 (OUTLIER) cc_final: 0.7259 (p) REVERT: f 370 MET cc_start: 0.9565 (ttt) cc_final: 0.9179 (tmm) REVERT: f 543 MET cc_start: 0.9006 (ptm) cc_final: 0.8756 (ppp) REVERT: f 631 LYS cc_start: 0.8757 (tppt) cc_final: 0.8428 (tptt) REVERT: f 632 LYS cc_start: 0.7093 (tppp) cc_final: 0.6295 (mptt) REVERT: f 822 VAL cc_start: 0.7812 (OUTLIER) cc_final: 0.7591 (m) REVERT: A 57 LYS cc_start: 0.9594 (ttmm) cc_final: 0.9361 (ttpp) REVERT: A 58 LYS cc_start: 0.9299 (mtmm) cc_final: 0.9013 (ptpp) REVERT: A 163 MET cc_start: 0.8577 (mmm) cc_final: 0.8285 (ptt) REVERT: A 323 ARG cc_start: 0.9063 (mmm160) cc_final: 0.8825 (mmm160) REVERT: A 429 TYR cc_start: 0.8414 (OUTLIER) cc_final: 0.8056 (m-80) REVERT: B 35 LYS cc_start: 0.4788 (OUTLIER) cc_final: 0.4136 (tttt) REVERT: F 55 MET cc_start: 0.7607 (mmp) cc_final: 0.7300 (tpp) REVERT: F 61 ARG cc_start: 0.9500 (ttm-80) cc_final: 0.9267 (mmp80) REVERT: F 310 MET cc_start: 0.8297 (ptt) cc_final: 0.7887 (mtm) REVERT: F 366 MET cc_start: 0.9362 (mmt) cc_final: 0.9000 (mmm) REVERT: F 421 MET cc_start: 0.7918 (mmm) cc_final: 0.7689 (mmm) REVERT: G 128 ASN cc_start: 0.8560 (t0) cc_final: 0.8235 (t0) REVERT: G 210 PHE cc_start: 0.5814 (p90) cc_final: 0.5495 (p90) REVERT: K 59 MET cc_start: 0.7536 (ttm) cc_final: 0.7199 (ttm) REVERT: L 26 MET cc_start: 0.8601 (mmt) cc_final: 0.8378 (tpt) REVERT: M 89 ASP cc_start: 0.8664 (m-30) cc_final: 0.8456 (m-30) REVERT: M 150 MET cc_start: 0.8193 (OUTLIER) cc_final: 0.7872 (tpp) REVERT: S 115 GLU cc_start: 0.8325 (pm20) cc_final: 0.7973 (pm20) REVERT: T 180 ASP cc_start: 0.8998 (t0) cc_final: 0.8684 (t0) REVERT: g 236 ASP cc_start: 0.9363 (t0) cc_final: 0.9141 (t0) REVERT: i 174 MET cc_start: 0.9165 (mtm) cc_final: 0.8945 (mtm) REVERT: j 159 ASN cc_start: 0.8079 (t0) cc_final: 0.7870 (t0) REVERT: k 156 MET cc_start: 0.8803 (ptm) cc_final: 0.8577 (ttp) REVERT: o 141 LYS cc_start: 0.9244 (mtpp) cc_final: 0.9017 (mtpp) REVERT: o 194 LYS cc_start: 0.8950 (mmmm) cc_final: 0.8468 (tptp) REVERT: p 85 TYR cc_start: 0.8471 (OUTLIER) cc_final: 0.8202 (m-80) REVERT: q 38 MET cc_start: 0.8861 (mmm) cc_final: 0.8627 (mmm) REVERT: q 69 MET cc_start: 0.8836 (mmm) cc_final: 0.8634 (tpp) outliers start: 206 outliers final: 77 residues processed: 948 average time/residue: 0.9453 time to fit residues: 1542.4877 Evaluate side-chains 754 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 665 time to evaluate : 9.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 118 LEU Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 754 HIS Chi-restraints excluded: chain U residue 819 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 190 MET Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain Y residue 167 LEU Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 89 MET Chi-restraints excluded: chain f residue 221 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 782 HIS Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 104 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 166 ASN Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain K residue 239 LYS Chi-restraints excluded: chain M residue 150 MET Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 209 ASP Chi-restraints excluded: chain i residue 25 MET Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 189 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 672 optimal weight: 8.9990 chunk 375 optimal weight: 0.0570 chunk 1007 optimal weight: 0.9990 chunk 824 optimal weight: 0.9990 chunk 333 optimal weight: 20.0000 chunk 1212 optimal weight: 0.2980 chunk 1310 optimal weight: 10.0000 chunk 1080 optimal weight: 5.9990 chunk 1202 optimal weight: 9.9990 chunk 413 optimal weight: 0.0570 chunk 972 optimal weight: 8.9990 overall best weight: 0.4820 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 241 ASN ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 473 GLN ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN W 257 GLN W 422 ASN ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 127 GLN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 71 ASN Y 291 HIS Y 302 HIS Z 229 GLN a 18 GLN a 143 ASN a 193 GLN b 76 HIS ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 245 GLN e 6 GLN ** f 51 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 611 GLN f 752 HIS f 786 GLN ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 124 HIS ** C 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN D 67 ASN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 226 GLN E 254 GLN F 315 ASN ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 ASN I 30 HIS ** J 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 164 GLN K 214 ASN M 221 ASN ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 85 GLN R 38 ASN T 69 GLN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 109 GLN i 95 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 200 GLN k 214 ASN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 38 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8300 moved from start: 0.2979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 107121 Z= 0.166 Angle : 0.684 17.047 144848 Z= 0.352 Chirality : 0.044 0.288 16457 Planarity : 0.005 0.103 18729 Dihedral : 7.121 103.012 14893 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.56 % Favored : 91.25 % Rotamer: Outliers : 1.97 % Allowed : 10.32 % Favored : 87.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.12 % Twisted Proline : 2.12 % Twisted General : 0.17 % 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: 13386 helix: -0.44 (0.06), residues: 6122 sheet: -0.67 (0.12), residues: 1911 loop : -2.79 (0.08), residues: 5353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP Y 63 HIS 0.010 0.001 HIS K 186 PHE 0.036 0.001 PHE I 61 TYR 0.034 0.001 TYR U 813 ARG 0.010 0.000 ARG R 166 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1002 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 781 time to evaluate : 11.259 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.8857 (mmm) cc_final: 0.8588 (mmm) REVERT: U 239 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.6971 (tm-30) REVERT: U 351 MET cc_start: 0.8938 (tpt) cc_final: 0.8354 (tpt) REVERT: U 362 ASN cc_start: 0.7317 (m-40) cc_final: 0.6939 (t0) REVERT: U 472 ILE cc_start: 0.9406 (OUTLIER) cc_final: 0.9179 (pt) REVERT: U 520 MET cc_start: 0.9013 (mmm) cc_final: 0.8498 (mmm) REVERT: V 106 ARG cc_start: 0.8880 (mtt180) cc_final: 0.8679 (tpm170) REVERT: V 139 MET cc_start: 0.9063 (ttm) cc_final: 0.8832 (tpp) REVERT: V 223 LYS cc_start: 0.8465 (pttm) cc_final: 0.8258 (mmpt) REVERT: V 301 GLU cc_start: 0.8839 (tp30) cc_final: 0.8317 (tm-30) REVERT: W 53 GLN cc_start: 0.8522 (mm-40) cc_final: 0.8272 (mm-40) REVERT: W 142 ARG cc_start: 0.7940 (mtt180) cc_final: 0.7237 (tpt-90) REVERT: W 145 LEU cc_start: 0.8795 (mt) cc_final: 0.8572 (mp) REVERT: W 213 PHE cc_start: 0.8386 (p90) cc_final: 0.8115 (p90) REVERT: W 288 HIS cc_start: 0.8714 (m-70) cc_final: 0.8436 (m-70) REVERT: W 366 MET cc_start: 0.9136 (OUTLIER) cc_final: 0.8910 (mtm) REVERT: X 214 SER cc_start: 0.9347 (m) cc_final: 0.9095 (p) REVERT: X 254 MET cc_start: 0.8923 (ptp) cc_final: 0.8533 (mtm) REVERT: Y 104 MET cc_start: 0.8455 (ppp) cc_final: 0.8124 (ppp) REVERT: Z 91 ILE cc_start: 0.9120 (OUTLIER) cc_final: 0.8710 (mt) REVERT: b 16 MET cc_start: 0.7805 (mmm) cc_final: 0.6921 (mmm) REVERT: b 18 ASN cc_start: 0.4873 (OUTLIER) cc_final: 0.4469 (p0) REVERT: b 70 ARG cc_start: 0.9366 (ttm170) cc_final: 0.8992 (ptm160) REVERT: c 54 MET cc_start: 0.8411 (tpp) cc_final: 0.8141 (tpp) REVERT: c 57 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.7962 (mtp) REVERT: c 104 ARG cc_start: 0.7154 (ptt90) cc_final: 0.6401 (ttp-110) REVERT: d 1 MET cc_start: 0.5153 (tpp) cc_final: 0.4920 (tpp) REVERT: d 75 MET cc_start: 0.9218 (tpt) cc_final: 0.8954 (mmm) REVERT: d 144 MET cc_start: 0.8865 (mmp) cc_final: 0.8364 (mtm) REVERT: e 1 MET cc_start: 0.7634 (tpp) cc_final: 0.7118 (tpp) REVERT: e 6 GLN cc_start: 0.7713 (OUTLIER) cc_final: 0.7422 (mp10) REVERT: e 43 TRP cc_start: 0.6769 (t60) cc_final: 0.6041 (m100) REVERT: f 89 MET cc_start: 0.8209 (OUTLIER) cc_final: 0.7960 (mtp) REVERT: f 131 MET cc_start: 0.8626 (mpp) cc_final: 0.8236 (mpp) REVERT: f 275 MET cc_start: 0.9026 (ttm) cc_final: 0.8710 (tmm) REVERT: f 340 MET cc_start: 0.7852 (tmt) cc_final: 0.7554 (tmt) REVERT: f 341 GLU cc_start: 0.6209 (OUTLIER) cc_final: 0.5682 (tp30) REVERT: f 344 VAL cc_start: 0.7396 (OUTLIER) cc_final: 0.7046 (p) REVERT: f 370 MET cc_start: 0.9518 (ttt) cc_final: 0.9140 (tmm) REVERT: f 543 MET cc_start: 0.9004 (ptm) cc_final: 0.8785 (ppp) REVERT: f 631 LYS cc_start: 0.8543 (tppt) cc_final: 0.8124 (tptt) REVERT: f 755 ASP cc_start: 0.8634 (OUTLIER) cc_final: 0.8315 (p0) REVERT: f 829 MET cc_start: 0.9362 (mmp) cc_final: 0.9161 (tpt) REVERT: A 57 LYS cc_start: 0.9545 (ttmm) cc_final: 0.9302 (ttpp) REVERT: A 58 LYS cc_start: 0.9271 (mtmm) cc_final: 0.8968 (ptpp) REVERT: A 138 MET cc_start: 0.8215 (mtp) cc_final: 0.8005 (ptp) REVERT: A 163 MET cc_start: 0.8556 (mmm) cc_final: 0.8170 (ptm) REVERT: A 302 LEU cc_start: 0.9426 (pp) cc_final: 0.9222 (pp) REVERT: A 323 ARG cc_start: 0.9048 (mmm160) cc_final: 0.8767 (mmm160) REVERT: A 429 TYR cc_start: 0.8450 (OUTLIER) cc_final: 0.7953 (m-80) REVERT: B 35 LYS cc_start: 0.4687 (OUTLIER) cc_final: 0.4033 (tttt) REVERT: B 309 MET cc_start: 0.9049 (tmm) cc_final: 0.8765 (tmm) REVERT: F 36 MET cc_start: 0.6657 (tpp) cc_final: 0.6311 (tpp) REVERT: F 55 MET cc_start: 0.7603 (mmp) cc_final: 0.7307 (tpp) REVERT: F 61 ARG cc_start: 0.9497 (ttm-80) cc_final: 0.9246 (mmp80) REVERT: F 310 MET cc_start: 0.8420 (ptt) cc_final: 0.8019 (mtm) REVERT: F 366 MET cc_start: 0.9327 (mmt) cc_final: 0.8990 (mmm) REVERT: F 405 MET cc_start: 0.8657 (tpp) cc_final: 0.8241 (tpt) REVERT: G 210 PHE cc_start: 0.5113 (p90) cc_final: 0.4580 (p90) REVERT: M 89 ASP cc_start: 0.8590 (m-30) cc_final: 0.8314 (m-30) REVERT: N 147 MET cc_start: 0.8813 (mtt) cc_final: 0.8537 (mtt) REVERT: T 180 ASP cc_start: 0.8812 (t0) cc_final: 0.8554 (t0) REVERT: g 155 ASP cc_start: 0.8655 (m-30) cc_final: 0.8439 (m-30) REVERT: g 236 ASP cc_start: 0.9338 (t0) cc_final: 0.9121 (t0) REVERT: i 174 MET cc_start: 0.9116 (mtm) cc_final: 0.8904 (mtm) REVERT: j 211 MET cc_start: 0.7618 (OUTLIER) cc_final: 0.7198 (tpp) REVERT: k 107 MET cc_start: 0.8334 (mtp) cc_final: 0.8008 (mtp) REVERT: o 194 LYS cc_start: 0.8841 (mmmm) cc_final: 0.8456 (tptp) REVERT: p 85 TYR cc_start: 0.8405 (OUTLIER) cc_final: 0.8202 (m-80) outliers start: 221 outliers final: 75 residues processed: 962 average time/residue: 0.9259 time to fit residues: 1544.5894 Evaluate side-chains 764 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 674 time to evaluate : 9.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 472 ILE Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 366 MET Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 105 MET Chi-restraints excluded: chain Y residue 162 GLU Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 91 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 122 LYS Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 6 GLN Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 89 MET Chi-restraints excluded: chain f residue 221 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 341 GLU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 364 GLN Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 30 HIS Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 239 LYS Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain g residue 209 ASP Chi-restraints excluded: chain j residue 211 MET Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain q residue 140 LEU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1198 optimal weight: 0.6980 chunk 911 optimal weight: 10.0000 chunk 629 optimal weight: 10.0000 chunk 134 optimal weight: 1.9990 chunk 578 optimal weight: 0.7980 chunk 814 optimal weight: 0.5980 chunk 1217 optimal weight: 9.9990 chunk 1288 optimal weight: 20.0000 chunk 635 optimal weight: 5.9990 chunk 1153 optimal weight: 5.9990 chunk 347 optimal weight: 20.0000 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 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 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 GLN ** f 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** 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 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 737 ASN ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN A 353 HIS ** B 181 GLN ** 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 205 HIS ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 254 GLN G 90 GLN ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 164 GLN ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN T 81 HIS ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN r 38 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.3315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 107121 Z= 0.177 Angle : 0.659 11.835 144848 Z= 0.339 Chirality : 0.043 0.275 16457 Planarity : 0.005 0.101 18729 Dihedral : 6.837 103.660 14886 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.74 % Favored : 91.08 % Rotamer: Outliers : 2.11 % Allowed : 11.15 % Favored : 86.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % Twisted General : 0.09 % 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: -1.60 (0.07), residues: 13386 helix: 0.09 (0.07), residues: 6116 sheet: -0.49 (0.12), residues: 1906 loop : -2.68 (0.08), residues: 5364 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP Y 63 HIS 0.023 0.001 HIS I 30 PHE 0.028 0.001 PHE I 61 TYR 0.031 0.001 TYR U 813 ARG 0.013 0.000 ARG J 60 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 938 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 701 time to evaluate : 9.359 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.8935 (mmm) cc_final: 0.8658 (mmm) REVERT: U 176 MET cc_start: 0.9245 (mmp) cc_final: 0.8012 (pmm) REVERT: U 239 GLU cc_start: 0.8102 (OUTLIER) cc_final: 0.7037 (tm-30) REVERT: U 362 ASN cc_start: 0.7359 (m-40) cc_final: 0.6929 (t0) REVERT: U 423 MET cc_start: 0.9166 (tpp) cc_final: 0.8816 (tpp) REVERT: U 472 ILE cc_start: 0.9442 (OUTLIER) cc_final: 0.9225 (pt) REVERT: U 520 MET cc_start: 0.9034 (mmm) cc_final: 0.8518 (mmm) REVERT: V 106 ARG cc_start: 0.8865 (mtt180) cc_final: 0.8661 (tpm170) REVERT: V 139 MET cc_start: 0.9046 (ttm) cc_final: 0.8841 (tpp) REVERT: V 223 LYS cc_start: 0.8451 (pttm) cc_final: 0.8245 (mmpt) REVERT: V 301 GLU cc_start: 0.8799 (tp30) cc_final: 0.8462 (tp30) REVERT: W 142 ARG cc_start: 0.7893 (mtt180) cc_final: 0.7297 (tpt-90) REVERT: W 145 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8568 (mp) REVERT: W 213 PHE cc_start: 0.8431 (p90) cc_final: 0.8124 (p90) REVERT: W 288 HIS cc_start: 0.8735 (m-70) cc_final: 0.8437 (m-70) REVERT: W 436 MET cc_start: 0.8360 (tpp) cc_final: 0.7760 (tpp) REVERT: X 212 MET cc_start: 0.8943 (tpp) cc_final: 0.8709 (tpp) REVERT: X 214 SER cc_start: 0.9243 (m) cc_final: 0.8886 (p) REVERT: X 254 MET cc_start: 0.8987 (ptp) cc_final: 0.8606 (mtm) REVERT: Y 104 MET cc_start: 0.8412 (ppp) cc_final: 0.8102 (ppp) REVERT: Y 201 PHE cc_start: 0.9151 (OUTLIER) cc_final: 0.8412 (m-10) REVERT: Z 91 ILE cc_start: 0.9150 (OUTLIER) cc_final: 0.8804 (mt) REVERT: a 87 MET cc_start: 0.7798 (ptm) cc_final: 0.7568 (ppp) REVERT: b 1 MET cc_start: 0.7984 (pmm) cc_final: 0.7757 (pmm) REVERT: b 16 MET cc_start: 0.7784 (mmm) cc_final: 0.6926 (mmm) REVERT: b 18 ASN cc_start: 0.4839 (OUTLIER) cc_final: 0.4550 (p0) REVERT: b 70 ARG cc_start: 0.9385 (ttm170) cc_final: 0.8919 (ptm-80) REVERT: c 57 MET cc_start: 0.8501 (OUTLIER) cc_final: 0.8003 (mtp) REVERT: d 144 MET cc_start: 0.8920 (mmp) cc_final: 0.8426 (mtm) REVERT: d 199 PHE cc_start: 0.4051 (OUTLIER) cc_final: 0.2613 (t80) REVERT: e 1 MET cc_start: 0.7718 (tpp) cc_final: 0.7062 (tpp) REVERT: e 43 TRP cc_start: 0.6815 (t60) cc_final: 0.6101 (m100) REVERT: f 58 MET cc_start: 0.8092 (mtp) cc_final: 0.7629 (tpp) REVERT: f 89 MET cc_start: 0.8253 (OUTLIER) cc_final: 0.8009 (mtp) REVERT: f 103 TYR cc_start: 0.8337 (p90) cc_final: 0.7989 (p90) REVERT: f 113 MET cc_start: 0.8961 (tmm) cc_final: 0.8645 (ppp) REVERT: f 340 MET cc_start: 0.7859 (tmt) cc_final: 0.7616 (tmt) REVERT: f 341 GLU cc_start: 0.6153 (OUTLIER) cc_final: 0.5519 (tp30) REVERT: f 344 VAL cc_start: 0.7384 (OUTLIER) cc_final: 0.7061 (p) REVERT: f 370 MET cc_start: 0.9531 (ttt) cc_final: 0.8985 (tmm) REVERT: f 407 MET cc_start: 0.7747 (mtm) cc_final: 0.7528 (ptp) REVERT: f 416 MET cc_start: 0.8832 (ptm) cc_final: 0.8093 (ppp) REVERT: f 485 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8612 (mt) REVERT: f 803 PHE cc_start: 0.7025 (t80) cc_final: 0.6588 (t80) REVERT: f 873 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8089 (tp) REVERT: A 57 LYS cc_start: 0.9543 (ttmm) cc_final: 0.9205 (ttpp) REVERT: A 58 LYS cc_start: 0.9299 (mtmm) cc_final: 0.9070 (ptpt) REVERT: A 163 MET cc_start: 0.8577 (mmm) cc_final: 0.8286 (ptt) REVERT: A 302 LEU cc_start: 0.9440 (pp) cc_final: 0.9238 (pp) REVERT: A 323 ARG cc_start: 0.9088 (mmm160) cc_final: 0.8815 (mmm160) REVERT: A 429 TYR cc_start: 0.8497 (OUTLIER) cc_final: 0.7848 (m-80) REVERT: B 35 LYS cc_start: 0.4682 (OUTLIER) cc_final: 0.3973 (tttt) REVERT: B 309 MET cc_start: 0.9143 (tmm) cc_final: 0.8927 (tmm) REVERT: B 310 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8950 (pp) REVERT: E 258 MET cc_start: 0.8948 (mtm) cc_final: 0.8748 (mtp) REVERT: F 36 MET cc_start: 0.6602 (tpp) cc_final: 0.6250 (tpp) REVERT: F 55 MET cc_start: 0.7558 (mmp) cc_final: 0.7300 (tpp) REVERT: F 310 MET cc_start: 0.8496 (ptt) cc_final: 0.7975 (ptt) REVERT: F 366 MET cc_start: 0.9309 (mmt) cc_final: 0.9007 (mmm) REVERT: F 405 MET cc_start: 0.8640 (tpp) cc_final: 0.8248 (tpt) REVERT: H 156 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.7986 (m-80) REVERT: I 179 TYR cc_start: 0.6034 (t80) cc_final: 0.5795 (t80) REVERT: L 176 MET cc_start: 0.8426 (ttm) cc_final: 0.8205 (ttt) REVERT: M 40 ARG cc_start: 0.8071 (OUTLIER) cc_final: 0.7611 (ptm160) REVERT: M 89 ASP cc_start: 0.8621 (m-30) cc_final: 0.8347 (m-30) REVERT: N 33 LYS cc_start: 0.9086 (mmmt) cc_final: 0.8726 (mttt) REVERT: P 97 GLU cc_start: 0.7782 (pp20) cc_final: 0.7436 (pp20) REVERT: P 204 MET cc_start: 0.8722 (mmp) cc_final: 0.8357 (tpp) REVERT: T 180 ASP cc_start: 0.8711 (t0) cc_final: 0.8384 (t0) REVERT: g 236 ASP cc_start: 0.9335 (t0) cc_final: 0.9108 (t0) REVERT: i 174 MET cc_start: 0.9111 (mtm) cc_final: 0.8891 (mtm) REVERT: k 107 MET cc_start: 0.8437 (mtp) cc_final: 0.7351 (mtp) REVERT: m 40 ARG cc_start: 0.7991 (OUTLIER) cc_final: 0.7219 (ptt-90) REVERT: m 150 MET cc_start: 0.8404 (tmm) cc_final: 0.8076 (tmm) REVERT: o 194 LYS cc_start: 0.8864 (mmmm) cc_final: 0.8611 (tptt) REVERT: p 85 TYR cc_start: 0.8443 (OUTLIER) cc_final: 0.8213 (m-80) outliers start: 237 outliers final: 110 residues processed: 895 average time/residue: 0.9055 time to fit residues: 1407.2975 Evaluate side-chains 796 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 666 time to evaluate : 9.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 472 ILE Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 180 LEU Chi-restraints excluded: chain Y residue 183 TYR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 91 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 89 MET Chi-restraints excluded: chain f residue 221 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 341 GLU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 364 GLN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 666 ILE 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 873 LEU Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 80 MET Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 138 MET Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 140 VAL Chi-restraints excluded: chain F residue 268 VAL Chi-restraints excluded: chain G residue 22 LEU Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 209 ASP Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 140 LEU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1073 optimal weight: 8.9990 chunk 731 optimal weight: 0.9980 chunk 18 optimal weight: 20.0000 chunk 959 optimal weight: 7.9990 chunk 531 optimal weight: 0.4980 chunk 1099 optimal weight: 0.7980 chunk 890 optimal weight: 10.0000 chunk 1 optimal weight: 3.9990 chunk 657 optimal weight: 8.9990 chunk 1156 optimal weight: 7.9990 chunk 325 optimal weight: 20.0000 overall best weight: 2.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 754 HIS ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 46 GLN d 47 GLN f 51 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 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** D 48 GLN D 65 GLN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 255 GLN ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 GLN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 152 GLN K 164 GLN ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 ASN q 27 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.3590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 107121 Z= 0.191 Angle : 0.649 12.314 144848 Z= 0.334 Chirality : 0.043 0.268 16457 Planarity : 0.004 0.110 18729 Dihedral : 6.659 110.558 14885 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.92 % Favored : 90.93 % Rotamer: Outliers : 2.16 % Allowed : 11.84 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % Twisted General : 0.09 % 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: -1.28 (0.07), residues: 13386 helix: 0.42 (0.07), residues: 6110 sheet: -0.38 (0.12), residues: 1902 loop : -2.58 (0.08), residues: 5374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP Y 63 HIS 0.008 0.001 HIS f 876 PHE 0.025 0.001 PHE I 61 TYR 0.031 0.001 TYR W 174 ARG 0.010 0.000 ARG c 198 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 679 time to evaluate : 9.365 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.8964 (mmm) cc_final: 0.8679 (mmm) REVERT: U 176 MET cc_start: 0.9238 (mmp) cc_final: 0.8023 (pmm) REVERT: U 239 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7112 (tm-30) REVERT: U 362 ASN cc_start: 0.7422 (m-40) cc_final: 0.7027 (t0) REVERT: U 423 MET cc_start: 0.9207 (tpp) cc_final: 0.8941 (tpp) REVERT: U 472 ILE cc_start: 0.9465 (OUTLIER) cc_final: 0.9041 (tp) REVERT: U 681 ASN cc_start: 0.9101 (OUTLIER) cc_final: 0.7821 (p0) REVERT: V 201 ARG cc_start: 0.8949 (mtt180) cc_final: 0.8098 (mtm180) REVERT: V 301 GLU cc_start: 0.8782 (tp30) cc_final: 0.8442 (tp30) REVERT: W 1 MET cc_start: 0.3754 (tpt) cc_final: 0.3309 (ttm) REVERT: W 88 MET cc_start: 0.4292 (mpt) cc_final: 0.3907 (mpt) REVERT: W 142 ARG cc_start: 0.7810 (mtt180) cc_final: 0.7262 (tpt-90) REVERT: W 145 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8611 (mp) REVERT: W 213 PHE cc_start: 0.8494 (p90) cc_final: 0.8165 (p90) REVERT: W 288 HIS cc_start: 0.8775 (m-70) cc_final: 0.8437 (m-70) REVERT: W 315 MET cc_start: 0.4165 (ppp) cc_final: 0.3914 (ppp) REVERT: W 436 MET cc_start: 0.8467 (tpp) cc_final: 0.8024 (tpp) REVERT: X 212 MET cc_start: 0.8975 (tpp) cc_final: 0.8727 (tpp) REVERT: X 214 SER cc_start: 0.9288 (m) cc_final: 0.8878 (p) REVERT: X 254 MET cc_start: 0.9003 (ptp) cc_final: 0.8661 (mtm) REVERT: Y 63 TRP cc_start: 0.6850 (OUTLIER) cc_final: 0.4605 (m100) REVERT: Y 127 THR cc_start: 0.8350 (OUTLIER) cc_final: 0.8119 (t) REVERT: Y 201 PHE cc_start: 0.9188 (OUTLIER) cc_final: 0.8385 (m-10) REVERT: Y 287 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8989 (pp) REVERT: Z 78 MET cc_start: 0.9399 (tpp) cc_final: 0.8997 (tpp) REVERT: Z 91 ILE cc_start: 0.9174 (OUTLIER) cc_final: 0.8792 (mt) REVERT: Z 138 TYR cc_start: 0.8685 (m-80) cc_final: 0.8459 (m-10) REVERT: b 1 MET cc_start: 0.7987 (pmm) cc_final: 0.7786 (pmm) REVERT: b 16 MET cc_start: 0.7867 (mmm) cc_final: 0.7066 (mmm) REVERT: b 18 ASN cc_start: 0.4933 (OUTLIER) cc_final: 0.4623 (p0) REVERT: b 48 ASN cc_start: 0.7141 (OUTLIER) cc_final: 0.5880 (p0) REVERT: c 57 MET cc_start: 0.8585 (OUTLIER) cc_final: 0.7912 (mtp) REVERT: d 144 MET cc_start: 0.8938 (mmp) cc_final: 0.8619 (mtm) REVERT: d 199 PHE cc_start: 0.4010 (OUTLIER) cc_final: 0.2705 (t80) REVERT: d 255 MET cc_start: 0.7129 (mtt) cc_final: 0.6919 (mtt) REVERT: e 1 MET cc_start: 0.7922 (tpp) cc_final: 0.7269 (tpp) REVERT: e 43 TRP cc_start: 0.6845 (t60) cc_final: 0.6152 (m100) REVERT: f 58 MET cc_start: 0.8121 (mtp) cc_final: 0.7362 (mmp) REVERT: f 89 MET cc_start: 0.8289 (OUTLIER) cc_final: 0.8044 (mtp) REVERT: f 103 TYR cc_start: 0.8289 (p90) cc_final: 0.7949 (p90) REVERT: f 113 MET cc_start: 0.9029 (OUTLIER) cc_final: 0.8681 (ppp) REVERT: f 344 VAL cc_start: 0.7306 (OUTLIER) cc_final: 0.7037 (p) REVERT: f 370 MET cc_start: 0.9546 (ttt) cc_final: 0.8995 (tmm) REVERT: f 477 MET cc_start: 0.7453 (tmm) cc_final: 0.7116 (tmm) REVERT: f 485 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8659 (mt) REVERT: f 755 ASP cc_start: 0.8519 (OUTLIER) cc_final: 0.8255 (p0) REVERT: f 803 PHE cc_start: 0.7041 (t80) cc_final: 0.6639 (t80) REVERT: f 855 GLN cc_start: 0.8358 (mm110) cc_final: 0.7383 (tp-100) REVERT: f 873 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8169 (tt) REVERT: A 58 LYS cc_start: 0.9264 (mtmm) cc_final: 0.9038 (ptpt) REVERT: A 163 MET cc_start: 0.8537 (mmm) cc_final: 0.8281 (ptt) REVERT: A 323 ARG cc_start: 0.9122 (mmm160) cc_final: 0.8837 (mmm160) REVERT: A 429 TYR cc_start: 0.8563 (OUTLIER) cc_final: 0.8333 (t80) REVERT: B 35 LYS cc_start: 0.4629 (OUTLIER) cc_final: 0.3881 (tttt) REVERT: B 309 MET cc_start: 0.9167 (tmm) cc_final: 0.8957 (tmm) REVERT: B 412 MET cc_start: 0.8761 (mmm) cc_final: 0.8543 (mmm) REVERT: F 36 MET cc_start: 0.6693 (tpp) cc_final: 0.6414 (tpp) REVERT: F 55 MET cc_start: 0.7562 (mmp) cc_final: 0.7287 (tpp) REVERT: F 310 MET cc_start: 0.8453 (ptt) cc_final: 0.8064 (mtm) REVERT: F 366 MET cc_start: 0.9305 (mmt) cc_final: 0.9046 (mmm) REVERT: F 405 MET cc_start: 0.8700 (tpp) cc_final: 0.8318 (tpt) REVERT: F 420 TYR cc_start: 0.9151 (m-80) cc_final: 0.8706 (m-10) REVERT: G 21 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7975 (ptt90) REVERT: I 179 TYR cc_start: 0.5905 (t80) cc_final: 0.5702 (t80) REVERT: J 3 TYR cc_start: 0.6824 (OUTLIER) cc_final: 0.6504 (p90) REVERT: J 146 GLN cc_start: 0.9240 (OUTLIER) cc_final: 0.8847 (tm-30) REVERT: M 89 ASP cc_start: 0.8621 (m-30) cc_final: 0.8346 (m-30) REVERT: M 150 MET cc_start: 0.7891 (OUTLIER) cc_final: 0.7570 (tpp) REVERT: P 97 GLU cc_start: 0.7814 (pp20) cc_final: 0.7505 (pp20) REVERT: T 180 ASP cc_start: 0.8734 (t0) cc_final: 0.8432 (t0) REVERT: g 236 ASP cc_start: 0.9335 (t0) cc_final: 0.9113 (t0) REVERT: k 107 MET cc_start: 0.8152 (mtp) cc_final: 0.7551 (mtp) REVERT: m 40 ARG cc_start: 0.8066 (OUTLIER) cc_final: 0.7358 (ptt-90) REVERT: o 194 LYS cc_start: 0.8865 (mmmm) cc_final: 0.8569 (tptp) REVERT: p 85 TYR cc_start: 0.8475 (OUTLIER) cc_final: 0.8225 (m-80) outliers start: 242 outliers final: 115 residues processed: 877 average time/residue: 0.9307 time to fit residues: 1424.5959 Evaluate side-chains 788 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 646 time to evaluate : 9.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 472 ILE Chi-restraints excluded: chain U residue 681 ASN Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 63 TRP Chi-restraints excluded: chain Y residue 127 THR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 91 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 98 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 89 MET Chi-restraints excluded: chain f residue 113 MET Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 364 GLN Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 666 ILE Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 293 MET Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 140 VAL Chi-restraints excluded: chain F residue 259 MET Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 150 MET Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 209 ASP Chi-restraints excluded: chain j residue 211 MET Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 433 optimal weight: 20.0000 chunk 1160 optimal weight: 5.9990 chunk 254 optimal weight: 7.9990 chunk 756 optimal weight: 6.9990 chunk 318 optimal weight: 5.9990 chunk 1289 optimal weight: 0.9990 chunk 1070 optimal weight: 8.9990 chunk 597 optimal weight: 8.9990 chunk 107 optimal weight: 5.9990 chunk 426 optimal weight: 40.0000 chunk 677 optimal weight: 3.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 91 ASN U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN Z 72 HIS ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 GLN ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 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 715 HIS f 747 GLN ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 207 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN C 36 ASN D 237 GLN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 HIS G 12 HIS G 123 GLN I 30 HIS ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN k 214 ASN l 4 ASN q 27 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.3847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 107121 Z= 0.253 Angle : 0.675 14.347 144848 Z= 0.347 Chirality : 0.044 0.312 16457 Planarity : 0.005 0.110 18729 Dihedral : 6.620 122.156 14885 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.10 % Favored : 90.75 % Rotamer: Outliers : 2.16 % Allowed : 12.45 % Favored : 85.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % 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: -1.12 (0.07), residues: 13386 helix: 0.59 (0.07), residues: 6117 sheet: -0.29 (0.12), residues: 1880 loop : -2.54 (0.08), residues: 5389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP M 215 HIS 0.010 0.001 HIS f 876 PHE 0.022 0.002 PHE G 163 TYR 0.029 0.001 TYR W 174 ARG 0.015 0.000 ARG X 90 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 904 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 661 time to evaluate : 8.397 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 176 MET cc_start: 0.9233 (mmp) cc_final: 0.8032 (pmm) REVERT: U 239 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: U 362 ASN cc_start: 0.7479 (m-40) cc_final: 0.7017 (t0) REVERT: V 201 ARG cc_start: 0.9000 (mtt180) cc_final: 0.8153 (ttp-170) REVERT: V 301 GLU cc_start: 0.8781 (tp30) cc_final: 0.8242 (tm-30) REVERT: W 1 MET cc_start: 0.3539 (tpt) cc_final: 0.3099 (ttm) REVERT: W 142 ARG cc_start: 0.7887 (mtt180) cc_final: 0.7387 (tpt-90) REVERT: W 145 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8674 (mp) REVERT: W 213 PHE cc_start: 0.8559 (p90) cc_final: 0.8233 (p90) REVERT: W 288 HIS cc_start: 0.8763 (m-70) cc_final: 0.8429 (m-70) REVERT: X 212 MET cc_start: 0.8997 (tpp) cc_final: 0.8743 (tpp) REVERT: X 254 MET cc_start: 0.9040 (ptp) cc_final: 0.8686 (mtm) REVERT: Y 50 MET cc_start: 0.7273 (mmt) cc_final: 0.7072 (mmt) REVERT: Y 201 PHE cc_start: 0.9259 (OUTLIER) cc_final: 0.8375 (m-10) REVERT: Z 91 ILE cc_start: 0.9103 (OUTLIER) cc_final: 0.8899 (mt) REVERT: Z 138 TYR cc_start: 0.8684 (m-80) cc_final: 0.8400 (m-80) REVERT: a 87 MET cc_start: 0.7629 (ptm) cc_final: 0.7345 (ppp) REVERT: a 278 MET cc_start: 0.8833 (OUTLIER) cc_final: 0.8572 (mtm) REVERT: b 16 MET cc_start: 0.7867 (mmm) cc_final: 0.7101 (mmm) REVERT: b 18 ASN cc_start: 0.4959 (OUTLIER) cc_final: 0.4674 (p0) REVERT: b 48 ASN cc_start: 0.7201 (OUTLIER) cc_final: 0.5958 (p0) REVERT: b 181 ASP cc_start: 0.9292 (m-30) cc_final: 0.8971 (p0) REVERT: c 57 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.7941 (mtp) REVERT: d 144 MET cc_start: 0.9026 (mmp) cc_final: 0.8585 (mtm) REVERT: d 199 PHE cc_start: 0.4162 (OUTLIER) cc_final: 0.2803 (t80) REVERT: d 255 MET cc_start: 0.7149 (mtt) cc_final: 0.6701 (mtt) REVERT: e 1 MET cc_start: 0.8019 (tpp) cc_final: 0.7624 (tpp) REVERT: f 58 MET cc_start: 0.8140 (mtp) cc_final: 0.7382 (mmp) REVERT: f 89 MET cc_start: 0.8265 (OUTLIER) cc_final: 0.8010 (mtp) REVERT: f 103 TYR cc_start: 0.8301 (p90) cc_final: 0.7978 (p90) REVERT: f 113 MET cc_start: 0.9070 (tmm) cc_final: 0.8736 (ppp) REVERT: f 344 VAL cc_start: 0.7418 (OUTLIER) cc_final: 0.7212 (p) REVERT: f 370 MET cc_start: 0.9567 (ttt) cc_final: 0.9138 (tmm) REVERT: f 416 MET cc_start: 0.8570 (ttt) cc_final: 0.8347 (ppp) REVERT: f 477 MET cc_start: 0.7307 (tmm) cc_final: 0.6939 (tmm) REVERT: f 485 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8718 (mt) REVERT: f 670 MET cc_start: 0.7229 (mmt) cc_final: 0.6447 (mmt) REVERT: f 803 PHE cc_start: 0.6875 (t80) cc_final: 0.6517 (t80) REVERT: f 855 GLN cc_start: 0.8402 (mm110) cc_final: 0.7459 (tp-100) REVERT: f 873 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8134 (tp) REVERT: A 56 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9230 (mm) REVERT: A 163 MET cc_start: 0.8516 (mmm) cc_final: 0.8309 (ptt) REVERT: A 323 ARG cc_start: 0.9168 (mmm160) cc_final: 0.8940 (tpp80) REVERT: A 332 MET cc_start: 0.8873 (mpp) cc_final: 0.8164 (tpp) REVERT: A 429 TYR cc_start: 0.8615 (OUTLIER) cc_final: 0.8298 (t80) REVERT: B 35 LYS cc_start: 0.4566 (OUTLIER) cc_final: 0.3707 (tttt) REVERT: B 165 ASP cc_start: 0.6561 (m-30) cc_final: 0.6211 (t70) REVERT: B 309 MET cc_start: 0.9128 (tmm) cc_final: 0.8925 (tmm) REVERT: C 248 MET cc_start: 0.8338 (mmm) cc_final: 0.8062 (mmm) REVERT: F 36 MET cc_start: 0.6752 (tpp) cc_final: 0.6547 (tpp) REVERT: F 55 MET cc_start: 0.7545 (mmp) cc_final: 0.7267 (tpp) REVERT: F 310 MET cc_start: 0.8445 (ptt) cc_final: 0.8064 (mtm) REVERT: F 366 MET cc_start: 0.9307 (mmt) cc_final: 0.9065 (mmm) REVERT: F 405 MET cc_start: 0.8713 (tpp) cc_final: 0.8329 (tpt) REVERT: F 420 TYR cc_start: 0.9167 (m-80) cc_final: 0.8735 (m-10) REVERT: G 21 ARG cc_start: 0.8586 (OUTLIER) cc_final: 0.8193 (ptt180) REVERT: I 179 TYR cc_start: 0.5950 (t80) cc_final: 0.5681 (t80) REVERT: J 3 TYR cc_start: 0.7011 (OUTLIER) cc_final: 0.6614 (p90) REVERT: J 146 GLN cc_start: 0.9306 (OUTLIER) cc_final: 0.9080 (tm-30) REVERT: M 40 ARG cc_start: 0.8205 (OUTLIER) cc_final: 0.7753 (ptm160) REVERT: M 89 ASP cc_start: 0.8637 (m-30) cc_final: 0.8373 (m-30) REVERT: P 97 GLU cc_start: 0.7909 (pp20) cc_final: 0.7597 (pp20) REVERT: T 180 ASP cc_start: 0.8760 (t0) cc_final: 0.8489 (t0) REVERT: g 231 THR cc_start: 0.8646 (OUTLIER) cc_final: 0.8439 (p) REVERT: g 236 ASP cc_start: 0.9341 (t0) cc_final: 0.9131 (t0) REVERT: j 71 MET cc_start: 0.8923 (ttt) cc_final: 0.8677 (ttt) REVERT: l 186 GLU cc_start: 0.8822 (OUTLIER) cc_final: 0.8549 (pm20) REVERT: m 40 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.7408 (ptt-90) REVERT: m 158 TYR cc_start: 0.7753 (OUTLIER) cc_final: 0.6908 (p90) REVERT: n 4 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8466 (ttt) REVERT: o 194 LYS cc_start: 0.8888 (mmmm) cc_final: 0.8584 (tptp) REVERT: p 85 TYR cc_start: 0.8547 (OUTLIER) cc_final: 0.8258 (m-80) REVERT: q 38 MET cc_start: 0.9004 (mmp) cc_final: 0.8737 (mmm) outliers start: 243 outliers final: 132 residues processed: 859 average time/residue: 0.8896 time to fit residues: 1333.6397 Evaluate side-chains 789 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 631 time to evaluate : 8.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 375 MET Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 425 LEU Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 91 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 167 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 89 MET Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 666 ILE Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 140 VAL Chi-restraints excluded: chain F residue 259 MET Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 30 HIS Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 109 GLN Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 9 ASP Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain P residue 90 MET Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain g residue 231 THR Chi-restraints excluded: chain i residue 25 MET Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain n residue 4 MET Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1243 optimal weight: 9.9990 chunk 145 optimal weight: 8.9990 chunk 734 optimal weight: 2.9990 chunk 941 optimal weight: 7.9990 chunk 729 optimal weight: 10.0000 chunk 1085 optimal weight: 10.0000 chunk 720 optimal weight: 50.0000 chunk 1284 optimal weight: 9.9990 chunk 804 optimal weight: 7.9990 chunk 783 optimal weight: 1.9990 chunk 593 optimal weight: 6.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN Z 109 ASN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 12 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 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 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 187 HIS ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 325 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN h 166 ASN k 99 HIS k 214 ASN l 4 ASN s 159 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.4085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 107121 Z= 0.285 Angle : 0.701 13.917 144848 Z= 0.359 Chirality : 0.045 0.290 16457 Planarity : 0.005 0.112 18729 Dihedral : 6.640 127.279 14885 Min Nonbonded Distance : 1.849 Molprobity Statistics. All-atom Clashscore : 14.53 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.53 % Favored : 90.33 % Rotamer: Outliers : 2.17 % Allowed : 12.88 % Favored : 84.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % Twisted General : 0.09 % 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: -1.06 (0.07), residues: 13386 helix: 0.62 (0.07), residues: 6147 sheet: -0.32 (0.12), residues: 1889 loop : -2.48 (0.08), residues: 5350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP M 215 HIS 0.057 0.001 HIS I 30 PHE 0.029 0.002 PHE X 138 TYR 0.031 0.001 TYR W 174 ARG 0.012 0.001 ARG C 310 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 892 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 648 time to evaluate : 8.471 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: U 176 MET cc_start: 0.9245 (mmp) cc_final: 0.8069 (pmm) REVERT: U 239 GLU cc_start: 0.8212 (OUTLIER) cc_final: 0.7239 (tm-30) REVERT: U 362 ASN cc_start: 0.7557 (m-40) cc_final: 0.7119 (t0) REVERT: V 201 ARG cc_start: 0.9023 (mtt180) cc_final: 0.8194 (mtp-110) REVERT: V 301 GLU cc_start: 0.8802 (tp30) cc_final: 0.8236 (tm-30) REVERT: W 1 MET cc_start: 0.3678 (tpt) cc_final: 0.3247 (ttm) REVERT: W 142 ARG cc_start: 0.7843 (mtt180) cc_final: 0.7429 (tpt-90) REVERT: W 145 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8697 (mp) REVERT: W 213 PHE cc_start: 0.8640 (p90) cc_final: 0.8322 (p90) REVERT: W 288 HIS cc_start: 0.8781 (m-70) cc_final: 0.8426 (m-70) REVERT: W 315 MET cc_start: 0.3756 (ppp) cc_final: 0.3521 (ppp) REVERT: W 366 MET cc_start: 0.9048 (mtm) cc_final: 0.8582 (mtm) REVERT: X 212 MET cc_start: 0.9002 (tpp) cc_final: 0.8754 (tpp) REVERT: X 254 MET cc_start: 0.9058 (ptp) cc_final: 0.8725 (mtm) REVERT: Y 201 PHE cc_start: 0.9287 (OUTLIER) cc_final: 0.8347 (m-10) REVERT: Z 138 TYR cc_start: 0.8720 (m-80) cc_final: 0.8403 (m-80) REVERT: a 141 MET cc_start: 0.8916 (ptt) cc_final: 0.8562 (ppp) REVERT: a 278 MET cc_start: 0.8915 (OUTLIER) cc_final: 0.8639 (mtm) REVERT: b 16 MET cc_start: 0.7873 (mmm) cc_final: 0.7112 (mmm) REVERT: b 18 ASN cc_start: 0.4899 (OUTLIER) cc_final: 0.4692 (p0) REVERT: b 48 ASN cc_start: 0.7236 (OUTLIER) cc_final: 0.5971 (p0) REVERT: b 79 GLN cc_start: 0.8475 (tp40) cc_final: 0.8090 (tp-100) REVERT: b 181 ASP cc_start: 0.9302 (m-30) cc_final: 0.8998 (p0) REVERT: c 57 MET cc_start: 0.8736 (OUTLIER) cc_final: 0.7935 (mtp) REVERT: d 67 ASP cc_start: 0.8286 (t0) cc_final: 0.6244 (p0) REVERT: d 144 MET cc_start: 0.9092 (mmp) cc_final: 0.8657 (mtm) REVERT: d 199 PHE cc_start: 0.4358 (OUTLIER) cc_final: 0.3108 (t80) REVERT: d 255 MET cc_start: 0.7144 (mtt) cc_final: 0.6692 (mtt) REVERT: e 1 MET cc_start: 0.8015 (tpp) cc_final: 0.7595 (tpp) REVERT: f 58 MET cc_start: 0.8162 (mtp) cc_final: 0.7360 (mmp) REVERT: f 103 TYR cc_start: 0.8295 (p90) cc_final: 0.7994 (p90) REVERT: f 113 MET cc_start: 0.9076 (OUTLIER) cc_final: 0.8739 (ppp) REVERT: f 370 MET cc_start: 0.9573 (ttt) cc_final: 0.9210 (ptt) REVERT: f 485 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8644 (mt) REVERT: f 524 MET cc_start: 0.8997 (ptp) cc_final: 0.8631 (ptt) REVERT: f 803 PHE cc_start: 0.6854 (t80) cc_final: 0.6487 (t80) REVERT: f 855 GLN cc_start: 0.8575 (mm110) cc_final: 0.7529 (tp-100) REVERT: f 873 LEU cc_start: 0.8415 (OUTLIER) cc_final: 0.8086 (tp) REVERT: A 56 LEU cc_start: 0.9513 (OUTLIER) cc_final: 0.9187 (mm) REVERT: A 319 MET cc_start: 0.8513 (tpp) cc_final: 0.8307 (tpp) REVERT: A 323 ARG cc_start: 0.9190 (mmm160) cc_final: 0.8970 (tpp80) REVERT: A 429 TYR cc_start: 0.8559 (OUTLIER) cc_final: 0.8138 (t80) REVERT: B 35 LYS cc_start: 0.4751 (OUTLIER) cc_final: 0.3837 (tttt) REVERT: B 309 MET cc_start: 0.9153 (tmm) cc_final: 0.8942 (tmm) REVERT: E 108 MET cc_start: 0.8360 (mmp) cc_final: 0.8019 (mmp) REVERT: F 36 MET cc_start: 0.6801 (tpp) cc_final: 0.6583 (tpp) REVERT: F 55 MET cc_start: 0.7552 (mmp) cc_final: 0.7269 (tpp) REVERT: F 310 MET cc_start: 0.8460 (ptt) cc_final: 0.7931 (mtm) REVERT: F 366 MET cc_start: 0.9314 (mmt) cc_final: 0.9085 (mmm) REVERT: F 405 MET cc_start: 0.8715 (tpp) cc_final: 0.8377 (tpt) REVERT: F 420 TYR cc_start: 0.9183 (m-80) cc_final: 0.8756 (m-10) REVERT: G 21 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8053 (ptt180) REVERT: J 3 TYR cc_start: 0.7176 (OUTLIER) cc_final: 0.6775 (p90) REVERT: J 118 TYR cc_start: 0.8588 (OUTLIER) cc_final: 0.7699 (t80) REVERT: J 146 GLN cc_start: 0.9341 (OUTLIER) cc_final: 0.9098 (tm-30) REVERT: M 40 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.7722 (ptm160) REVERT: M 89 ASP cc_start: 0.8636 (m-30) cc_final: 0.8374 (m-30) REVERT: P 97 GLU cc_start: 0.7969 (pp20) cc_final: 0.7633 (pp20) REVERT: S 162 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7146 (pp20) REVERT: T 180 ASP cc_start: 0.8829 (t0) cc_final: 0.8539 (t0) REVERT: g 231 THR cc_start: 0.8653 (OUTLIER) cc_final: 0.8441 (p) REVERT: g 236 ASP cc_start: 0.9343 (t0) cc_final: 0.9134 (t0) REVERT: k 156 MET cc_start: 0.8771 (ttm) cc_final: 0.8568 (tpt) REVERT: l 186 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.8532 (pm20) REVERT: m 40 ARG cc_start: 0.8220 (OUTLIER) cc_final: 0.7434 (ptt-90) REVERT: m 158 TYR cc_start: 0.7783 (OUTLIER) cc_final: 0.6919 (p90) REVERT: n 4 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8472 (ttt) REVERT: n 95 MET cc_start: 0.6359 (mmm) cc_final: 0.5920 (mmm) REVERT: o 194 LYS cc_start: 0.8884 (mmmm) cc_final: 0.8570 (tptp) REVERT: p 85 TYR cc_start: 0.8600 (OUTLIER) cc_final: 0.8274 (m-80) outliers start: 244 outliers final: 152 residues processed: 845 average time/residue: 0.8680 time to fit residues: 1278.1188 Evaluate side-chains 806 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 628 time to evaluate : 8.542 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 403 PHE Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 425 LEU Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 183 TYR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 350 VAL Chi-restraints excluded: chain Z residue 85 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 202 ASN Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 167 MET Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 83 ARG Chi-restraints excluded: chain f residue 113 MET Chi-restraints excluded: chain f residue 297 MET Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 666 ILE Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 293 MET Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 140 VAL Chi-restraints excluded: chain F residue 268 VAL Chi-restraints excluded: chain G residue 9 PHE Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain Q residue 40 GLU Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 231 THR Chi-restraints excluded: chain i residue 25 MET Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain j residue 211 MET Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain n residue 4 MET Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 90 MET Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 794 optimal weight: 0.9980 chunk 513 optimal weight: 10.0000 chunk 767 optimal weight: 9.9990 chunk 387 optimal weight: 6.9990 chunk 252 optimal weight: 20.0000 chunk 248 optimal weight: 5.9990 chunk 816 optimal weight: 9.9990 chunk 875 optimal weight: 3.9990 chunk 635 optimal weight: 6.9990 chunk 119 optimal weight: 0.3980 chunk 1009 optimal weight: 5.9990 overall best weight: 3.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 749 GLN ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 71 ASN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 12 GLN b 29 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 228 GLN ** e 6 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** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 114 GLN ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN l 4 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.4250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 107121 Z= 0.211 Angle : 0.674 13.223 144848 Z= 0.342 Chirality : 0.044 0.265 16457 Planarity : 0.004 0.111 18729 Dihedral : 6.502 125.305 14882 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.20 % Favored : 90.68 % Rotamer: Outliers : 1.91 % Allowed : 13.39 % Favored : 84.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % Twisted General : 0.09 % 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: -0.92 (0.07), residues: 13386 helix: 0.75 (0.07), residues: 6138 sheet: -0.23 (0.12), residues: 1896 loop : -2.45 (0.08), residues: 5352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP Y 63 HIS 0.011 0.001 HIS f 876 PHE 0.024 0.001 PHE F 272 TYR 0.030 0.001 TYR U 813 ARG 0.011 0.000 ARG f 740 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 867 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 653 time to evaluate : 9.024 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: U 176 MET cc_start: 0.9236 (mmp) cc_final: 0.8072 (pmm) REVERT: U 239 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7260 (tm-30) REVERT: V 201 ARG cc_start: 0.9002 (mtt180) cc_final: 0.8168 (mtp-110) REVERT: V 301 GLU cc_start: 0.8811 (tp30) cc_final: 0.8243 (tm-30) REVERT: W 1 MET cc_start: 0.3725 (tpt) cc_final: 0.3308 (ttm) REVERT: W 142 ARG cc_start: 0.7839 (mtt180) cc_final: 0.7442 (tpt-90) REVERT: W 145 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8729 (mp) REVERT: W 213 PHE cc_start: 0.8627 (p90) cc_final: 0.8332 (p90) REVERT: W 288 HIS cc_start: 0.8783 (m-70) cc_final: 0.8425 (m-70) REVERT: W 366 MET cc_start: 0.9016 (mtm) cc_final: 0.8565 (mtm) REVERT: X 160 MET cc_start: 0.7444 (pmm) cc_final: 0.6907 (pmm) REVERT: X 212 MET cc_start: 0.8986 (tpp) cc_final: 0.8732 (tpp) REVERT: X 254 MET cc_start: 0.9002 (ptp) cc_final: 0.8717 (mtm) REVERT: Y 194 PHE cc_start: 0.7333 (OUTLIER) cc_final: 0.6803 (t80) REVERT: Y 201 PHE cc_start: 0.9280 (OUTLIER) cc_final: 0.8342 (m-10) REVERT: Z 138 TYR cc_start: 0.8770 (m-80) cc_final: 0.8437 (m-80) REVERT: a 141 MET cc_start: 0.8877 (ptt) cc_final: 0.8538 (ppp) REVERT: a 349 MET cc_start: 0.8754 (ppp) cc_final: 0.8524 (ppp) REVERT: b 16 MET cc_start: 0.7674 (mmm) cc_final: 0.7028 (mmm) REVERT: b 18 ASN cc_start: 0.4736 (OUTLIER) cc_final: 0.4508 (p0) REVERT: b 48 ASN cc_start: 0.7179 (OUTLIER) cc_final: 0.5886 (p0) REVERT: b 79 GLN cc_start: 0.8407 (tp40) cc_final: 0.8059 (tp-100) REVERT: b 181 ASP cc_start: 0.9292 (m-30) cc_final: 0.8988 (p0) REVERT: c 57 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.7989 (mtp) REVERT: c 208 ARG cc_start: 0.7932 (mtm180) cc_final: 0.7674 (mtt90) REVERT: d 67 ASP cc_start: 0.8344 (t0) cc_final: 0.6414 (p0) REVERT: d 144 MET cc_start: 0.9110 (mmp) cc_final: 0.8685 (mtm) REVERT: d 199 PHE cc_start: 0.4596 (OUTLIER) cc_final: 0.3435 (t80) REVERT: d 255 MET cc_start: 0.7109 (mtt) cc_final: 0.6671 (mtt) REVERT: e 1 MET cc_start: 0.8049 (tpp) cc_final: 0.7623 (tpp) REVERT: f 58 MET cc_start: 0.8131 (mtp) cc_final: 0.7346 (mmp) REVERT: f 370 MET cc_start: 0.9561 (ttt) cc_final: 0.9196 (ptt) REVERT: f 416 MET cc_start: 0.8683 (ttt) cc_final: 0.8282 (ppp) REVERT: f 477 MET cc_start: 0.7176 (tmm) cc_final: 0.6741 (tmm) REVERT: f 485 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8593 (mt) REVERT: f 524 MET cc_start: 0.8963 (ptp) cc_final: 0.8576 (ptt) REVERT: f 670 MET cc_start: 0.7257 (mmt) cc_final: 0.6484 (mmt) REVERT: f 855 GLN cc_start: 0.8626 (mm110) cc_final: 0.7331 (tm-30) REVERT: A 56 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9211 (mm) REVERT: A 58 LYS cc_start: 0.9332 (pttm) cc_final: 0.9086 (pttm) REVERT: A 323 ARG cc_start: 0.9179 (mmm160) cc_final: 0.8962 (tpp80) REVERT: A 332 MET cc_start: 0.8860 (mpp) cc_final: 0.8100 (tpp) REVERT: A 429 TYR cc_start: 0.8497 (OUTLIER) cc_final: 0.7901 (t80) REVERT: B 35 LYS cc_start: 0.4738 (OUTLIER) cc_final: 0.3837 (tttt) REVERT: B 295 TYR cc_start: 0.5019 (t80) cc_final: 0.4713 (t80) REVERT: D 398 ASP cc_start: 0.8873 (OUTLIER) cc_final: 0.8571 (p0) REVERT: F 36 MET cc_start: 0.6935 (tpp) cc_final: 0.6730 (tpp) REVERT: F 55 MET cc_start: 0.7526 (mmp) cc_final: 0.7260 (tpp) REVERT: F 310 MET cc_start: 0.8234 (ptt) cc_final: 0.8005 (ptt) REVERT: F 366 MET cc_start: 0.9310 (mmt) cc_final: 0.9077 (mmm) REVERT: F 405 MET cc_start: 0.8705 (tpp) cc_final: 0.8384 (tpt) REVERT: F 420 TYR cc_start: 0.9173 (m-80) cc_final: 0.8744 (m-10) REVERT: G 21 ARG cc_start: 0.8581 (OUTLIER) cc_final: 0.7980 (ptt180) REVERT: J 3 TYR cc_start: 0.7096 (OUTLIER) cc_final: 0.6756 (p90) REVERT: J 118 TYR cc_start: 0.8586 (OUTLIER) cc_final: 0.7889 (t80) REVERT: M 40 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7740 (ptm160) REVERT: M 89 ASP cc_start: 0.8620 (m-30) cc_final: 0.8363 (m-30) REVERT: P 97 GLU cc_start: 0.7947 (pp20) cc_final: 0.7617 (pp20) REVERT: S 162 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7170 (pp20) REVERT: T 180 ASP cc_start: 0.8827 (t0) cc_final: 0.8537 (t0) REVERT: g 231 THR cc_start: 0.8682 (OUTLIER) cc_final: 0.8472 (p) REVERT: g 236 ASP cc_start: 0.9327 (t0) cc_final: 0.9107 (t0) REVERT: j 71 MET cc_start: 0.8941 (ttt) cc_final: 0.8706 (ttt) REVERT: l 186 GLU cc_start: 0.8799 (OUTLIER) cc_final: 0.8543 (pm20) REVERT: m 40 ARG cc_start: 0.8143 (OUTLIER) cc_final: 0.7371 (ptt-90) REVERT: m 158 TYR cc_start: 0.7756 (OUTLIER) cc_final: 0.6880 (p90) REVERT: n 95 MET cc_start: 0.6269 (mmm) cc_final: 0.5834 (mmm) REVERT: o 148 GLU cc_start: 0.8485 (tp30) cc_final: 0.8111 (tp30) REVERT: o 194 LYS cc_start: 0.8873 (mmmm) cc_final: 0.8582 (tptp) REVERT: p 85 TYR cc_start: 0.8565 (OUTLIER) cc_final: 0.8268 (m-80) REVERT: t 43 MET cc_start: 0.7219 (ttm) cc_final: 0.7019 (ttm) outliers start: 214 outliers final: 144 residues processed: 824 average time/residue: 0.8412 time to fit residues: 1210.7337 Evaluate side-chains 794 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 627 time to evaluate : 8.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 754 HIS Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 403 PHE Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 425 LEU Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 183 TYR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 202 ASN Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 167 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 666 ILE Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 355 SER Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain D residue 398 ASP Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 140 VAL Chi-restraints excluded: chain F residue 268 VAL Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 231 THR Chi-restraints excluded: chain i residue 25 MET Chi-restraints excluded: chain j residue 211 MET Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 176 MET Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1168 optimal weight: 9.9990 chunk 1230 optimal weight: 20.0000 chunk 1122 optimal weight: 20.0000 chunk 1197 optimal weight: 6.9990 chunk 720 optimal weight: 50.0000 chunk 521 optimal weight: 8.9990 chunk 940 optimal weight: 5.9990 chunk 367 optimal weight: 3.9990 chunk 1081 optimal weight: 1.9990 chunk 1132 optimal weight: 3.9990 chunk 1193 optimal weight: 0.6980 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 199 HIS ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 150 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 154 HIS ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.4390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 107121 Z= 0.210 Angle : 0.680 12.886 144848 Z= 0.344 Chirality : 0.044 0.263 16457 Planarity : 0.004 0.110 18729 Dihedral : 6.431 125.304 14882 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.32 % Favored : 90.57 % Rotamer: Outliers : 1.84 % Allowed : 13.58 % Favored : 84.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.70 % Twisted General : 0.09 % 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: -0.86 (0.07), residues: 13386 helix: 0.80 (0.07), residues: 6148 sheet: -0.23 (0.12), residues: 1904 loop : -2.40 (0.08), residues: 5334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP M 215 HIS 0.009 0.001 HIS f 876 PHE 0.034 0.001 PHE X 138 TYR 0.038 0.001 TYR g 96 ARG 0.025 0.000 ARG f 83 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 856 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 649 time to evaluate : 8.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 176 MET cc_start: 0.9227 (mmp) cc_final: 0.8074 (pmm) REVERT: U 239 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7255 (tm-30) REVERT: U 520 MET cc_start: 0.8876 (mmp) cc_final: 0.8321 (mmm) REVERT: U 885 MET cc_start: 0.8398 (mmt) cc_final: 0.8196 (mmt) REVERT: V 201 ARG cc_start: 0.9008 (mtt180) cc_final: 0.8161 (mtp-110) REVERT: V 301 GLU cc_start: 0.8808 (tp30) cc_final: 0.8235 (tm-30) REVERT: W 1 MET cc_start: 0.3733 (tpt) cc_final: 0.3303 (ttm) REVERT: W 138 VAL cc_start: 0.7601 (OUTLIER) cc_final: 0.7398 (p) REVERT: W 142 ARG cc_start: 0.7943 (mtt180) cc_final: 0.7554 (tpt-90) REVERT: W 145 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8748 (mp) REVERT: W 213 PHE cc_start: 0.8620 (p90) cc_final: 0.8331 (p90) REVERT: W 288 HIS cc_start: 0.8795 (m-70) cc_final: 0.8467 (m-70) REVERT: W 315 MET cc_start: 0.3406 (ppp) cc_final: 0.3192 (ppp) REVERT: W 366 MET cc_start: 0.9005 (mtm) cc_final: 0.8482 (mtm) REVERT: X 160 MET cc_start: 0.7417 (pmm) cc_final: 0.7008 (pmm) REVERT: X 212 MET cc_start: 0.8975 (tpp) cc_final: 0.8718 (tpp) REVERT: X 254 MET cc_start: 0.9002 (ptp) cc_final: 0.8762 (mtm) REVERT: Y 201 PHE cc_start: 0.9283 (OUTLIER) cc_final: 0.8305 (m-10) REVERT: Z 138 TYR cc_start: 0.8777 (m-80) cc_final: 0.8438 (m-80) REVERT: a 29 TYR cc_start: 0.7666 (OUTLIER) cc_final: 0.7260 (p90) REVERT: a 141 MET cc_start: 0.8867 (ptt) cc_final: 0.8495 (ppp) REVERT: b 16 MET cc_start: 0.7561 (mmm) cc_final: 0.6978 (mmm) REVERT: b 18 ASN cc_start: 0.4791 (OUTLIER) cc_final: 0.4555 (p0) REVERT: b 48 ASN cc_start: 0.7145 (OUTLIER) cc_final: 0.5904 (p0) REVERT: b 79 GLN cc_start: 0.8372 (tp40) cc_final: 0.8001 (tp-100) REVERT: b 181 ASP cc_start: 0.9294 (m-30) cc_final: 0.9002 (p0) REVERT: c 57 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.8039 (mtp) REVERT: c 208 ARG cc_start: 0.7844 (mtm180) cc_final: 0.7635 (mtt90) REVERT: c 284 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.7806 (mm) REVERT: d 67 ASP cc_start: 0.8406 (t0) cc_final: 0.6594 (p0) REVERT: d 144 MET cc_start: 0.9130 (mmp) cc_final: 0.8702 (mtm) REVERT: d 199 PHE cc_start: 0.4788 (OUTLIER) cc_final: 0.3612 (t80) REVERT: d 255 MET cc_start: 0.7150 (mtt) cc_final: 0.6724 (mtt) REVERT: e 1 MET cc_start: 0.8090 (tpp) cc_final: 0.7672 (tpp) REVERT: f 58 MET cc_start: 0.8163 (mtp) cc_final: 0.7339 (mmp) REVERT: f 294 MET cc_start: 0.4938 (mtt) cc_final: 0.3721 (mtt) REVERT: f 370 MET cc_start: 0.9562 (ttt) cc_final: 0.9193 (ptt) REVERT: f 407 MET cc_start: 0.6993 (ptm) cc_final: 0.6405 (ppp) REVERT: f 416 MET cc_start: 0.8687 (ttt) cc_final: 0.8289 (ppp) REVERT: f 477 MET cc_start: 0.7128 (tmm) cc_final: 0.6685 (tmm) REVERT: f 485 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8589 (mt) REVERT: f 524 MET cc_start: 0.8961 (ptp) cc_final: 0.8585 (ptt) REVERT: f 670 MET cc_start: 0.7275 (mmt) cc_final: 0.6489 (mmt) REVERT: f 803 PHE cc_start: 0.6932 (t80) cc_final: 0.6534 (t80) REVERT: f 855 GLN cc_start: 0.8625 (mm110) cc_final: 0.7612 (tp-100) REVERT: A 56 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9179 (mm) REVERT: A 319 MET cc_start: 0.8523 (tpp) cc_final: 0.8279 (tpp) REVERT: A 323 ARG cc_start: 0.9198 (mmm160) cc_final: 0.8974 (tpp80) REVERT: A 332 MET cc_start: 0.8843 (mpp) cc_final: 0.8156 (tpp) REVERT: A 429 TYR cc_start: 0.8531 (OUTLIER) cc_final: 0.7808 (t80) REVERT: B 35 LYS cc_start: 0.4751 (OUTLIER) cc_final: 0.3842 (tttt) REVERT: D 398 ASP cc_start: 0.8842 (OUTLIER) cc_final: 0.8533 (p0) REVERT: E 108 MET cc_start: 0.8296 (mmp) cc_final: 0.7960 (mmp) REVERT: F 55 MET cc_start: 0.7527 (mmp) cc_final: 0.7263 (tpp) REVERT: F 366 MET cc_start: 0.9301 (mmt) cc_final: 0.9076 (mmm) REVERT: F 405 MET cc_start: 0.8678 (tpp) cc_final: 0.8367 (tpt) REVERT: F 420 TYR cc_start: 0.9203 (m-80) cc_final: 0.8760 (m-10) REVERT: G 21 ARG cc_start: 0.8596 (OUTLIER) cc_final: 0.7929 (ptt180) REVERT: G 211 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8918 (mmmt) REVERT: J 3 TYR cc_start: 0.7082 (OUTLIER) cc_final: 0.6746 (p90) REVERT: J 118 TYR cc_start: 0.8603 (OUTLIER) cc_final: 0.7994 (t80) REVERT: K 189 MET cc_start: 0.8247 (mmt) cc_final: 0.7903 (mmp) REVERT: M 40 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7742 (ptm160) REVERT: M 89 ASP cc_start: 0.8624 (m-30) cc_final: 0.8369 (m-30) REVERT: P 97 GLU cc_start: 0.7965 (pp20) cc_final: 0.7620 (pp20) REVERT: P 146 MET cc_start: 0.8941 (mtm) cc_final: 0.8726 (mtm) REVERT: S 162 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7167 (pp20) REVERT: T 43 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.7516 (ttt) REVERT: T 180 ASP cc_start: 0.8769 (t0) cc_final: 0.8440 (t0) REVERT: g 231 THR cc_start: 0.8676 (OUTLIER) cc_final: 0.8465 (p) REVERT: g 236 ASP cc_start: 0.9322 (t0) cc_final: 0.9100 (t0) REVERT: j 71 MET cc_start: 0.8939 (ttt) cc_final: 0.8705 (ttt) REVERT: l 186 GLU cc_start: 0.8805 (OUTLIER) cc_final: 0.8552 (pm20) REVERT: m 40 ARG cc_start: 0.8029 (OUTLIER) cc_final: 0.7265 (ptt-90) REVERT: m 158 TYR cc_start: 0.7761 (OUTLIER) cc_final: 0.6875 (p90) REVERT: n 95 MET cc_start: 0.6255 (mmm) cc_final: 0.5873 (mmm) REVERT: o 148 GLU cc_start: 0.8498 (tp30) cc_final: 0.8097 (tp30) REVERT: o 194 LYS cc_start: 0.8867 (mmmm) cc_final: 0.8588 (tptp) REVERT: p 85 TYR cc_start: 0.8575 (OUTLIER) cc_final: 0.8268 (m-80) REVERT: t 43 MET cc_start: 0.7377 (ttm) cc_final: 0.7177 (ttm) outliers start: 207 outliers final: 150 residues processed: 814 average time/residue: 0.8176 time to fit residues: 1168.8412 Evaluate side-chains 805 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 629 time to evaluate : 8.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 754 HIS Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain V residue 227 VAL Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 265 GLN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 403 PHE Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 425 LEU Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 183 TYR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 85 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 202 ASN Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 29 TYR Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 73 ARG Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 297 MET Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 666 ILE Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 293 MET Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 398 ASP Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 268 VAL Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain g residue 61 LEU Chi-restraints excluded: chain g residue 231 THR Chi-restraints excluded: chain i residue 25 MET Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 186 LEU Chi-restraints excluded: chain j residue 211 MET Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 176 MET Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 34 LEU Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 90 MET Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 786 optimal weight: 9.9990 chunk 1266 optimal weight: 9.9990 chunk 772 optimal weight: 10.0000 chunk 600 optimal weight: 0.8980 chunk 880 optimal weight: 9.9990 chunk 1328 optimal weight: 10.0000 chunk 1222 optimal weight: 6.9990 chunk 1057 optimal weight: 8.9990 chunk 109 optimal weight: 30.0000 chunk 816 optimal weight: 0.9980 chunk 648 optimal weight: 7.9990 overall best weight: 5.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 430 GLN ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 12 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 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 766 GLN ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 417 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 154 HIS ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 27 GLN R 38 ASN i 109 GLN k 114 GLN k 214 ASN l 4 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8422 moved from start: 0.4540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 107121 Z= 0.274 Angle : 0.714 15.166 144848 Z= 0.362 Chirality : 0.045 0.268 16457 Planarity : 0.005 0.111 18729 Dihedral : 6.514 125.937 14882 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 15.25 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.58 % Favored : 90.30 % Rotamer: Outliers : 1.76 % Allowed : 13.91 % Favored : 84.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.49 % Twisted General : 0.10 % 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: -0.88 (0.07), residues: 13386 helix: 0.77 (0.07), residues: 6157 sheet: -0.25 (0.12), residues: 1910 loop : -2.40 (0.08), residues: 5319 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP M 215 HIS 0.008 0.001 HIS f 876 PHE 0.034 0.002 PHE K 229 TYR 0.030 0.001 TYR a 156 ARG 0.010 0.000 ARG N 166 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 830 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 632 time to evaluate : 8.640 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: U 176 MET cc_start: 0.9214 (mmp) cc_final: 0.7959 (pmm) REVERT: U 239 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7434 (pp20) REVERT: U 351 MET cc_start: 0.9020 (tpt) cc_final: 0.8540 (tpp) REVERT: V 100 MET cc_start: 0.8155 (mmt) cc_final: 0.7863 (mpp) REVERT: V 201 ARG cc_start: 0.9031 (mtt180) cc_final: 0.8243 (mtp180) REVERT: V 301 GLU cc_start: 0.8822 (tp30) cc_final: 0.8207 (tm-30) REVERT: W 1 MET cc_start: 0.3860 (tpt) cc_final: 0.3425 (ttm) REVERT: W 142 ARG cc_start: 0.7827 (mtt180) cc_final: 0.7595 (tpt-90) REVERT: W 145 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8795 (mp) REVERT: W 213 PHE cc_start: 0.8693 (p90) cc_final: 0.8415 (p90) REVERT: W 288 HIS cc_start: 0.8792 (m-70) cc_final: 0.8470 (m-70) REVERT: W 315 MET cc_start: 0.3514 (ppp) cc_final: 0.3105 (ppp) REVERT: W 366 MET cc_start: 0.9003 (mtm) cc_final: 0.8476 (mtm) REVERT: X 160 MET cc_start: 0.7425 (pmm) cc_final: 0.7038 (pmm) REVERT: X 212 MET cc_start: 0.9020 (tpp) cc_final: 0.8756 (tpp) REVERT: X 214 SER cc_start: 0.9115 (m) cc_final: 0.8710 (p) REVERT: X 254 MET cc_start: 0.9028 (ptp) cc_final: 0.8756 (mtm) REVERT: Y 201 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.8387 (m-80) REVERT: a 29 TYR cc_start: 0.7717 (OUTLIER) cc_final: 0.7311 (p90) REVERT: a 87 MET cc_start: 0.7569 (ptm) cc_final: 0.7259 (ppp) REVERT: a 141 MET cc_start: 0.8832 (ptt) cc_final: 0.8482 (ppp) REVERT: a 278 MET cc_start: 0.8966 (OUTLIER) cc_final: 0.8701 (mtm) REVERT: b 16 MET cc_start: 0.7563 (mmm) cc_final: 0.7029 (mmm) REVERT: b 18 ASN cc_start: 0.4795 (OUTLIER) cc_final: 0.4590 (p0) REVERT: b 48 ASN cc_start: 0.7112 (OUTLIER) cc_final: 0.5825 (p0) REVERT: b 79 GLN cc_start: 0.8401 (tp40) cc_final: 0.8020 (tp-100) REVERT: b 181 ASP cc_start: 0.9271 (m-30) cc_final: 0.8970 (p0) REVERT: c 57 MET cc_start: 0.8872 (OUTLIER) cc_final: 0.8063 (mtp) REVERT: c 208 ARG cc_start: 0.7830 (mtm180) cc_final: 0.7611 (mtt90) REVERT: d 67 ASP cc_start: 0.8425 (t0) cc_final: 0.6691 (p0) REVERT: d 144 MET cc_start: 0.9130 (mmp) cc_final: 0.8723 (mtp) REVERT: d 199 PHE cc_start: 0.5007 (OUTLIER) cc_final: 0.3864 (t80) REVERT: d 255 MET cc_start: 0.7147 (mtt) cc_final: 0.6706 (mtt) REVERT: e 1 MET cc_start: 0.8097 (tpp) cc_final: 0.7657 (tpp) REVERT: f 1 MET cc_start: -0.0541 (tpt) cc_final: -0.0831 (tpt) REVERT: f 58 MET cc_start: 0.8124 (mtp) cc_final: 0.7317 (mmp) REVERT: f 370 MET cc_start: 0.9570 (ttt) cc_final: 0.9202 (ptt) REVERT: f 407 MET cc_start: 0.7005 (ptm) cc_final: 0.6473 (ppp) REVERT: f 485 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8635 (mt) REVERT: f 524 MET cc_start: 0.8969 (ptp) cc_final: 0.8608 (ptt) REVERT: f 803 PHE cc_start: 0.7064 (t80) cc_final: 0.6655 (t80) REVERT: f 855 GLN cc_start: 0.8704 (mm110) cc_final: 0.7682 (tp-100) REVERT: A 56 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9216 (mm) REVERT: A 58 LYS cc_start: 0.9376 (pttm) cc_final: 0.9136 (pttm) REVERT: A 138 MET cc_start: 0.8250 (ptp) cc_final: 0.7894 (pmm) REVERT: A 319 MET cc_start: 0.8540 (tpp) cc_final: 0.8318 (tpp) REVERT: A 323 ARG cc_start: 0.9228 (mmm160) cc_final: 0.8996 (tpp80) REVERT: A 429 TYR cc_start: 0.8532 (OUTLIER) cc_final: 0.7761 (t80) REVERT: B 35 LYS cc_start: 0.4864 (OUTLIER) cc_final: 0.3869 (tttt) REVERT: D 398 ASP cc_start: 0.8906 (OUTLIER) cc_final: 0.8606 (p0) REVERT: F 36 MET cc_start: 0.6812 (tpp) cc_final: 0.6457 (tpp) REVERT: F 310 MET cc_start: 0.8023 (ptt) cc_final: 0.7709 (mtm) REVERT: F 366 MET cc_start: 0.9298 (mmt) cc_final: 0.9073 (mmm) REVERT: F 420 TYR cc_start: 0.9215 (m-80) cc_final: 0.8769 (m-10) REVERT: G 21 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.7946 (ptt180) REVERT: J 3 TYR cc_start: 0.7222 (OUTLIER) cc_final: 0.6824 (p90) REVERT: J 118 TYR cc_start: 0.8718 (OUTLIER) cc_final: 0.8053 (t80) REVERT: M 40 ARG cc_start: 0.8282 (OUTLIER) cc_final: 0.7764 (ptm160) REVERT: P 97 GLU cc_start: 0.8037 (pp20) cc_final: 0.7701 (pp20) REVERT: P 146 MET cc_start: 0.8969 (mtm) cc_final: 0.8761 (mtm) REVERT: S 162 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7164 (pp20) REVERT: T 180 ASP cc_start: 0.8881 (t0) cc_final: 0.8560 (t0) REVERT: g 236 ASP cc_start: 0.9337 (t0) cc_final: 0.9115 (t0) REVERT: m 40 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7341 (ptt-90) REVERT: m 158 TYR cc_start: 0.7902 (OUTLIER) cc_final: 0.7034 (p90) REVERT: m 181 MET cc_start: 0.8799 (ppp) cc_final: 0.8425 (ppp) REVERT: n 95 MET cc_start: 0.6323 (mmm) cc_final: 0.5894 (mmm) REVERT: o 135 MET cc_start: 0.9112 (tpp) cc_final: 0.8676 (tpp) REVERT: o 194 LYS cc_start: 0.8847 (mmmm) cc_final: 0.8532 (tptp) REVERT: p 85 TYR cc_start: 0.8637 (OUTLIER) cc_final: 0.8284 (m-80) outliers start: 198 outliers final: 151 residues processed: 794 average time/residue: 0.8229 time to fit residues: 1141.9914 Evaluate side-chains 793 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 620 time to evaluate : 8.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 55 ARG Chi-restraints excluded: chain U residue 183 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 755 THR Chi-restraints excluded: chain V residue 227 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 208 LYS Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 242 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 393 LEU Chi-restraints excluded: chain W residue 403 PHE Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 425 LEU Chi-restraints excluded: chain W residue 430 GLN Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 161 ASP Chi-restraints excluded: chain X residue 167 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain Y residue 183 TYR Chi-restraints excluded: chain Y residue 188 CYS Chi-restraints excluded: chain Y residue 201 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 315 THR Chi-restraints excluded: chain Y residue 343 LEU Chi-restraints excluded: chain Z residue 85 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 202 ASN Chi-restraints excluded: chain Z residue 245 PHE Chi-restraints excluded: chain a residue 29 TYR Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 188 LEU Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 278 MET Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 48 ASN Chi-restraints excluded: chain c residue 36 LEU Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 167 MET Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 73 ARG Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 237 ILE Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 297 MET Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 573 ILE Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 645 ASP Chi-restraints excluded: chain f residue 662 MET Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 777 THR Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 191 ASP Chi-restraints excluded: chain B residue 287 ILE Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 355 SER Chi-restraints excluded: chain D residue 360 LEU Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 398 ASP Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 364 GLN Chi-restraints excluded: chain E residue 384 LEU Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 268 VAL Chi-restraints excluded: chain G residue 9 PHE Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 8 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain L residue 186 GLU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain Q residue 24 ASN Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 162 GLU Chi-restraints excluded: chain g residue 61 LEU Chi-restraints excluded: chain i residue 25 MET 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 211 MET Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain k residue 162 PHE Chi-restraints excluded: chain l residue 176 MET Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 85 TYR Chi-restraints excluded: chain p residue 90 MET Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 104 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 127 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 839 optimal weight: 3.9990 chunk 1126 optimal weight: 10.0000 chunk 323 optimal weight: 9.9990 chunk 975 optimal weight: 5.9990 chunk 156 optimal weight: 0.0670 chunk 293 optimal weight: 0.5980 chunk 1059 optimal weight: 7.9990 chunk 443 optimal weight: 9.9990 chunk 1087 optimal weight: 5.9990 chunk 134 optimal weight: 0.2980 chunk 195 optimal weight: 20.0000 overall best weight: 2.1922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 430 GLN ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 380 GLN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 12 GLN ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 180 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 247 GLN B 57 GLN ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 417 HIS ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 154 HIS ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.045061 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.033358 restraints weight = 863241.035| |-----------------------------------------------------------------------------| r_work (start): 0.3020 rms_B_bonded: 5.36 r_work (final): 0.3020 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3020 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3020 r_free = 0.3020 target_work(ls_wunit_k1) = 0.031 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3018 r_free = 0.3018 target_work(ls_wunit_k1) = 0.031 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3018 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8570 moved from start: 0.4619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 107121 Z= 0.181 Angle : 0.686 14.899 144848 Z= 0.344 Chirality : 0.044 0.261 16457 Planarity : 0.004 0.109 18729 Dihedral : 6.388 125.655 14882 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 14.14 Ramachandran Plot: Outliers : 0.09 % Allowed : 9.01 % Favored : 90.90 % Rotamer: Outliers : 1.63 % Allowed : 14.08 % Favored : 84.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.14 % Twisted Proline : 1.49 % 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: -0.78 (0.07), residues: 13386 helix: 0.84 (0.07), residues: 6167 sheet: -0.15 (0.12), residues: 1908 loop : -2.37 (0.08), residues: 5311 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP M 215 HIS 0.010 0.001 HIS U 754 PHE 0.027 0.001 PHE F 272 TYR 0.052 0.001 TYR a 156 ARG 0.010 0.000 ARG c 198 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26326.54 seconds wall clock time: 461 minutes 10.03 seconds (27670.03 seconds total)