Starting phenix.real_space_refine on Wed Mar 20 16:54:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxx_14205/03_2024/7qxx_14205_updated.pdb" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 5 5.21 5 S 579 5.16 5 C 63215 2.51 5 N 17227 2.21 5 O 19078 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 TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "V ARG 470": "NH1" <-> "NH2" Residue "V PHE 496": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 316": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 179": "NH1" <-> "NH2" Residue "Y ARG 233": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 147": "OD1" <-> "OD2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z GLU 244": "OE1" <-> "OE2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 230": "NH1" <-> "NH2" Residue "a ARG 247": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "a PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "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 "d ARG 196": "NH1" <-> "NH2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f PHE 760": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 828": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 255": "NH1" <-> "NH2" Residue "A ARG 265": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 310": "OD1" <-> "OD2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ASP 168": "OD1" <-> "OD2" Residue "B ARG 272": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C ARG 57": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C ARG 232": "NH1" <-> "NH2" Residue "C ARG 310": "NH1" <-> "NH2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 43": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ASP 148": "OD1" <-> "OD2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ASP 116": "OD1" <-> "OD2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "E ARG 344": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "G PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ASP 226": "OD1" <-> "OD2" 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 TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 100121 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6328 Classifications: {'peptide': 812} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 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: "V" Number of atoms: 3994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3994 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 23, 'TRANS': 484} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 Chain: "W" Number of atoms: 2310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 279, 2310 Classifications: {'peptide': 279} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 272} Chain: "X" Number of atoms: 797 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 797 Classifications: {'peptide': 99} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 95} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 276} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'PTRANS': 34, 'TRANS': 854} Chain: "A" Number of atoms: 3096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3096 Classifications: {'peptide': 394} Link IDs: {'PTRANS': 23, 'TRANS': 370} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3018 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3018 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 19, 'TRANS': 364} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2864 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2858 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 17, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 Chain: "G" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "H" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "I" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "J" Number of atoms: 1713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1713 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 176 Unresolved non-hydrogen angles: 212 Unresolved non-hydrogen dihedrals: 144 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 77 Chain: "K" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1644 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 Time building chain proxies: 40.16, per 1000 atoms: 0.40 Number of scatterers: 100121 At special positions: 0 Unit cell: (341.13, 206.87, 227.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 579 16.00 P 16 15.00 Mg 5 11.99 O 19078 8.00 N 17227 7.00 C 63215 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.07 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.03 Simple disulfide: pdb=" SG CYS S 43 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.03 Simple disulfide: pdb=" SG CYS s 43 " - pdb=" SG CYS s 196 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.46 Conformation dependent library (CDL) restraints added in 14.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24060 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: 467 helices and 87 sheets defined 54.5% alpha, 14.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 49.48 Creating SS restraints... Processing helix chain 'U' and resid 7 through 12 removed outlier: 4.601A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 12' Processing helix chain 'U' and resid 16 through 28 removed outlier: 4.008A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU U 27 " --> pdb=" O ALA U 23 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 30 through 35 removed outlier: 4.347A pdb=" N PHE U 34 " --> pdb=" O VAL U 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N TRP U 35 " --> pdb=" O VAL U 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 30 through 35' Processing helix chain 'U' and resid 44 through 51 removed outlier: 3.621A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 5.774A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LEU U 62 " --> pdb=" O GLN U 58 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL U 63 " --> pdb=" O PHE U 59 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY U 72 " --> pdb=" O PHE U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.593A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 3.596A pdb=" N VAL U 90 " --> pdb=" O ASP U 86 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 86 through 91' Processing helix chain 'U' and resid 94 through 118 removed outlier: 4.796A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA U 102 " --> pdb=" O GLU U 98 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASP U 106 " --> pdb=" O ALA U 102 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 145 removed outlier: 6.005A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLY U 132 " --> pdb=" O GLN U 128 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.141A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N LEU U 155 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 170 removed outlier: 3.675A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N SER U 170 " --> pdb=" O THR U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 176 through 188 removed outlier: 6.338A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER U 186 " --> pdb=" O LYS U 182 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.132A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL U 197 " --> pdb=" O PHE U 193 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.175A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.949A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.865A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 5.149A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.634A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.730A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.603A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.178A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 390 removed outlier: 4.541A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ASN U 389 " --> pdb=" O PHE U 385 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N LEU U 390 " --> pdb=" O LEU U 386 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.018A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 424 removed outlier: 4.336A pdb=" N ALA U 419 " --> pdb=" O HIS U 415 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.125A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 435 through 451 removed outlier: 3.531A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.863A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 472 through 486 removed outlier: 4.960A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.632A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 4.168A pdb=" N GLY U 509 " --> pdb=" O ASP U 505 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.113A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.620A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 5.503A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.638A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.688A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.666A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 642 removed outlier: 4.706A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.791A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.957A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 676 Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 4.497A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.112A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 3.702A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.888A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (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 773 removed outlier: 3.922A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N TRP U 770 " --> pdb=" O PHE U 766 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N PHE U 771 " --> pdb=" O THR U 767 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N TRP U 772 " --> pdb=" O GLN U 768 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE U 773 " --> pdb=" O PHE U 769 " (cutoff:3.500A) Processing helix chain 'U' and resid 774 through 784 removed outlier: 4.194A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 774 through 784' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.462A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 Processing helix chain 'V' and resid 18 through 47 Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 4.171A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 55 through 76 removed outlier: 4.090A pdb=" N ALA V 59 " --> pdb=" O THR V 55 " (cutoff:3.500A) removed outlier: 7.322A pdb=" N GLU V 61 " --> pdb=" O ALA V 57 " (cutoff:3.500A) removed outlier: 8.886A pdb=" N HIS V 62 " --> pdb=" O ALA V 58 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N SER V 63 " --> pdb=" O ALA V 59 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 93 removed outlier: 5.118A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix No H-bonds generated for 'chain 'V' and resid 85 through 93' Processing helix chain 'V' and resid 101 through 120 removed outlier: 4.990A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 3.938A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 166 removed outlier: 3.686A pdb=" N LYS V 153 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.548A pdb=" N ALA V 165 " --> pdb=" O PRO V 161 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 192 removed outlier: 5.507A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 218 removed outlier: 3.803A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) Processing helix chain 'V' and resid 223 through 239 removed outlier: 4.313A pdb=" N VAL V 227 " --> pdb=" O LYS V 223 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 6.013A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 3.833A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.767A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 303 through 316 removed outlier: 5.255A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 324 through 340 removed outlier: 4.528A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 355 removed outlier: 5.990A pdb=" N LYS V 354 " --> pdb=" O GLN V 350 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 350 through 355' Processing helix chain 'V' and resid 357 through 370 removed outlier: 3.508A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.502A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.788A pdb=" N ASP V 389 " --> pdb=" O LYS V 385 " (cutoff:3.500A) Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.633A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.709A pdb=" N ILE V 422 " --> pdb=" O SER V 418 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.747A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLY V 445 " --> pdb=" O ALA V 441 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 3.950A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 4.071A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 5.041A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 54 removed outlier: 3.855A pdb=" N GLY V 53 " --> pdb=" O THR V 48 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS V 54 " --> pdb=" O GLY V 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 48 through 54' Processing helix chain 'W' and resid 180 through 197 removed outlier: 3.835A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.662A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 219 through 238 removed outlier: 4.703A pdb=" N LYS W 223 " --> pdb=" O THR W 219 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LEU W 224 " --> pdb=" O GLU W 220 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 253 removed outlier: 4.977A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 255 through 260 removed outlier: 4.492A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER W 260 " --> pdb=" O ILE W 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 255 through 260' Processing helix chain 'W' and resid 261 through 277 removed outlier: 3.691A pdb=" N ALA W 266 " --> pdb=" O LYS W 262 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 291 removed outlier: 4.762A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 3.954A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 299' Processing helix chain 'W' and resid 300 through 311 removed outlier: 4.301A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU W 306 " --> pdb=" O TYR W 302 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 4.999A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU W 322 " --> pdb=" O SER W 318 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 342 Processing helix chain 'W' and resid 343 through 370 removed outlier: 3.748A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 4.022A 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 removed outlier: 3.547A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.776A pdb=" N THR W 442 " --> pdb=" O LEU W 438 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 324 through 340 removed outlier: 3.763A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.664A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.535A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 418 removed outlier: 3.859A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA X 400 " --> pdb=" O THR X 396 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 28 removed outlier: 4.746A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 48 removed outlier: 4.227A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N ARG Y 46 " --> pdb=" O MET Y 42 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 4.046A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 95 removed outlier: 5.436A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 115 removed outlier: 4.167A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.940A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE Y 124 " --> pdb=" O ALA Y 120 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.839A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 172 removed outlier: 4.103A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N GLU Y 170 " --> pdb=" O SER Y 166 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N GLY Y 171 " --> pdb=" O LEU Y 167 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLY Y 172 " --> pdb=" O ILE Y 168 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.155A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.592A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.375A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N PHE Y 208 " --> pdb=" O THR Y 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 203 through 208' Processing helix chain 'Y' and resid 215 through 231 removed outlier: 3.524A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 removed outlier: 4.386A pdb=" N GLU Y 238 " --> pdb=" O PRO Y 234 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 4.516A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 265 removed outlier: 4.136A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 269 through 286 removed outlier: 4.134A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N TRP Y 286 " --> pdb=" O MET Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 312 removed outlier: 5.262A pdb=" N HIS Y 291 " --> pdb=" O LEU Y 287 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU Y 307 " --> pdb=" O ALA Y 303 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 4.439A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 315 through 322' Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.538A pdb=" N ARG Y 336 " --> pdb=" O GLN Y 332 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) Processing helix chain 'Y' and resid 363 through 389 removed outlier: 3.880A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 3.790A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 87 removed outlier: 3.557A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.404A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.061A 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 166 through 177 removed outlier: 4.210A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 5.090A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE Z 208 " --> pdb=" O LYS Z 204 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.528A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 4.084A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER Z 268 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 Processing helix chain 'a' and resid 16 through 32 removed outlier: 6.288A pdb=" N ALA a 20 " --> pdb=" O PRO a 16 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 6.059A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.300A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 4.058A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 104 removed outlier: 3.820A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.101A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 4.326A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.080A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 182 removed outlier: 3.989A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.578A pdb=" N GLN a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.265A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.174A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 228' Processing helix chain 'a' and resid 230 through 243 removed outlier: 4.055A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 254 removed outlier: 4.476A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS a 252 " --> pdb=" O PHE a 248 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 4.593A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N MET a 280 " --> pdb=" O CYS a 276 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 300 Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.537A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 369 removed outlier: 4.182A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) Processing helix chain 'a' and resid 371 through 376 removed outlier: 4.077A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 78 removed outlier: 5.111A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 101 removed outlier: 3.732A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N GLN b 101 " --> pdb=" O LEU b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 Processing helix chain 'b' and resid 152 through 162 Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.181A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.243A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 3.883A pdb=" N LEU c 99 " --> pdb=" O MET c 95 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS c 100 " --> pdb=" O LEU c 96 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 138 removed outlier: 3.674A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU c 138 " --> pdb=" O GLU c 134 " (cutoff:3.500A) Processing helix chain 'c' and resid 164 through 171 removed outlier: 3.514A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.813A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 223 removed outlier: 4.449A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 226 through 231 removed outlier: 3.966A pdb=" N THR c 230 " --> pdb=" O MET c 226 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N LEU c 231 " --> pdb=" O GLU c 227 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 226 through 231' Processing helix chain 'c' and resid 234 through 262 removed outlier: 4.697A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 4.488A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 4.161A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET c 303 " --> pdb=" O CYS c 299 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.146A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU d 32 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 66 removed outlier: 5.339A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU d 50 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ALA d 51 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ILE d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) Processing helix chain 'd' and resid 68 through 84 removed outlier: 3.717A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 92 through 110 removed outlier: 5.093A pdb=" N HIS d 96 " --> pdb=" O SER d 92 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N GLN d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 3.817A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Proline residue: d 123 - end of helix Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.860A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.573A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.908A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG d 175 " --> pdb=" O LEU d 171 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 197 removed outlier: 4.537A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.563A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 4.003A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU d 253 " --> pdb=" O TYR d 249 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 52 removed outlier: 6.285A pdb=" N ASP e 44 " --> pdb=" O GLU e 40 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP e 45 " --> pdb=" O ASP e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 70 removed outlier: 7.115A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.558A 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: 4.115A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.161A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 54 through 59' Processing helix chain 'f' and resid 61 through 72 removed outlier: 5.687A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 95 removed outlier: 4.414A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.707A 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: 4.575A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.866A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 129 through 149 removed outlier: 5.264A pdb=" N MET f 133 " --> pdb=" O LEU f 129 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 173 removed outlier: 4.055A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.567A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.750A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 209 removed outlier: 4.220A pdb=" N ALA f 197 " --> pdb=" O PRO f 193 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 5.584A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.806A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.364A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 252 through 261 removed outlier: 3.771A pdb=" N PHE f 256 " --> pdb=" O ALA f 252 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.913A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 282 through 294 removed outlier: 3.669A pdb=" N VAL f 290 " --> pdb=" O LYS f 286 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.727A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.130A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE f 339 " --> pdb=" O ARG f 335 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 360 removed outlier: 4.242A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 7.476A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.090A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.828A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.850A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 4.224A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.584A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY f 443 " --> pdb=" O TYR f 439 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.944A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 493 removed outlier: 4.000A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N GLY f 491 " --> pdb=" O LEU f 487 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N SER f 492 " --> pdb=" O ALA f 488 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ASN f 493 " --> pdb=" O TYR f 489 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 3.798A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.022A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.108A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.526A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 3.983A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.585A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.347A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 614 removed outlier: 3.633A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 638 removed outlier: 3.947A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) Processing helix chain 'f' and resid 645 through 659 removed outlier: 4.620A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 5.318A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 3.694A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 removed outlier: 3.910A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 714 removed outlier: 4.497A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 4.544A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 3.814A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N HIS f 752 " --> pdb=" O LEU f 748 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP f 755 " --> pdb=" O TYR f 751 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.427A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 4.869A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 795 through 801 removed outlier: 4.630A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.593A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE A 59 " --> pdb=" O LEU A 55 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 3.803A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 79' Processing helix chain 'A' and resid 83 through 89 removed outlier: 4.616A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 135 removed outlier: 4.924A pdb=" N ILE A 134 " --> pdb=" O ALA A 130 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU A 135 " --> pdb=" O PRO A 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 130 through 135' Processing helix chain 'A' and resid 158 through 165 removed outlier: 3.808A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.729A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 4.117A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.470A 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: 4.922A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.771A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 247 removed outlier: 4.120A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N GLN A 247 " --> pdb=" O SER A 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 247' Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.533A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.515A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 3.884A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR A 298 " --> pdb=" O GLU A 294 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 359 removed outlier: 6.040A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.414A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.767A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 416 removed outlier: 4.017A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 432 Processing helix chain 'A' and resid 418 through 423 removed outlier: 3.621A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.869A pdb=" N LEU B 65 " --> pdb=" O LYS B 61 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.285A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 3.554A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.472A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.774A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.464A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.654A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.307A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.540A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 293 removed outlier: 4.583A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.557A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 4.042A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 removed outlier: 3.772A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.653A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.593A pdb=" N LYS B 396 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.812A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 65 removed outlier: 5.458A pdb=" N SER C 26 " --> pdb=" O GLN C 22 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ILE C 28 " --> pdb=" O TYR C 24 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN C 32 " --> pdb=" O ILE C 28 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.879A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 removed outlier: 4.429A pdb=" N LEU C 137 " --> pdb=" O PRO C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.097A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N GLY C 152 " --> pdb=" O TYR C 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'C' and resid 154 through 171 removed outlier: 4.627A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 removed outlier: 4.013A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.761A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 3.873A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.571A pdb=" N PHE C 235 " --> pdb=" O VAL C 231 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.670A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 334 removed outlier: 4.184A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU C 329 " --> pdb=" O ARG C 325 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.890A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 3.839A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU C 365 " --> pdb=" O GLY C 361 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N TYR C 369 " --> pdb=" O GLU C 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 4.057A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.252A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LEU D 47 " --> pdb=" O ARG D 43 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR D 60 " --> pdb=" O VAL D 56 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU D 64 " --> pdb=" O TYR D 60 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU D 68 " --> pdb=" O GLU D 64 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ALA D 75 " --> pdb=" O GLU D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.327A pdb=" N LEU D 124 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N LYS D 125 " --> pdb=" O ARG D 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 120 through 125' Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.775A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 171 through 187 removed outlier: 3.651A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.789A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 4.143A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.125A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.135A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.708A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 338 through 353 removed outlier: 4.076A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 367 removed outlier: 4.837A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Proline residue: D 367 - end of helix Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.592A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.651A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 83 removed outlier: 3.703A pdb=" N LYS D 80 " --> pdb=" O GLU D 77 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE D 82 " --> pdb=" O VAL D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 4.460A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 16 through 50 removed outlier: 3.882A pdb=" N LYS E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY E 24 " --> pdb=" O LYS E 20 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU E 33 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU E 36 " --> pdb=" O GLN E 32 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP E 46 " --> pdb=" O LYS E 42 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LYS E 48 " --> pdb=" O GLU E 44 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU E 50 " --> pdb=" O ASP E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.800A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 125 removed outlier: 4.039A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.969A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 131 through 136' Processing helix chain 'E' and resid 138 through 155 removed outlier: 4.212A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.731A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.914A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.973A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 4.506A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 3.557A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 3.978A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 356 removed outlier: 4.463A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N MET E 352 " --> pdb=" O THR E 348 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.342A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'F' and resid 46 through 84 removed outlier: 3.981A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU F 78 " --> pdb=" O LYS F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.722A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.902A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.269A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLY F 189 " --> pdb=" O TYR F 185 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 184 through 189' Processing helix chain 'F' and resid 191 through 208 removed outlier: 3.635A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU F 204 " --> pdb=" O GLU F 200 " (cutoff:3.500A) Proline residue: F 205 - end of helix Processing helix chain 'F' and resid 209 through 216 removed outlier: 3.984A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 5.238A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.456A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.812A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 304 through 318 Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.990A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 339 through 344' Processing helix chain 'F' and resid 358 through 371 removed outlier: 5.880A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N MET F 366 " --> pdb=" O ARG F 362 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.306A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.547A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.777A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.398A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 106 Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.721A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 4.201A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 4.079A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 4.388A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.101A pdb=" N VAL G 66 " --> pdb=" O SER G 63 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N THR G 67 " --> pdb=" O SER G 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.398A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 83 through 106 removed outlier: 3.500A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.721A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 4.201A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 4.078A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.388A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.102A pdb=" N VAL g 66 " --> pdb=" O SER g 63 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N THR g 67 " --> pdb=" O SER g 64 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.551A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.395A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.681A 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: 3.896A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.539A pdb=" N ARG H 113 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 3.640A 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: 3.945A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.599A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.551A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.395A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.682A 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: 3.896A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.540A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.641A 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: 3.945A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.600A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 3.708A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N SER I 7 " --> pdb=" O ARG I 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2 through 7' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.484A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 80 through 102 removed outlier: 4.145A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.762A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.623A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.102A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.699A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 removed outlier: 3.744A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 3.708A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N SER i 7 " --> pdb=" O ARG i 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 2 through 7' Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.485A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 80 through 102 removed outlier: 4.145A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN i 88 " --> pdb=" O ASN i 84 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE i 93 " --> pdb=" O GLU i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.761A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.624A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.103A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.700A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.744A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.778A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.769A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 5.640A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.617A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.149A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.621A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.074A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.779A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.771A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 5.640A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.617A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.149A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.073A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 34 removed outlier: 5.738A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.954A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.595A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.706A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.521A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.493A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.137A 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 231 through 241 removed outlier: 4.899A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 34 removed outlier: 5.738A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.956A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.595A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.705A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.520A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.493A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.135A 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 231 through 241 removed outlier: 4.898A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 33 removed outlier: 3.776A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N SER L 33 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 100 removed outlier: 4.373A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 3.547A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.735A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 5.074A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 199 removed outlier: 3.713A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 233 Proline residue: L 231 - end of helix Processing helix chain 'l' and resid 19 through 33 removed outlier: 3.775A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N SER l 33 " --> pdb=" O VAL l 29 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 100 removed outlier: 4.373A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 3.548A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.735A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 5.075A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 199 removed outlier: 3.714A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 233 removed outlier: 5.122A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix No H-bonds generated for 'chain 'l' and resid 226 through 233' Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.762A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 Processing helix chain 'M' and resid 107 through 124 removed outlier: 3.952A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 5.203A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.050A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 244 removed outlier: 4.361A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEU M 243 " --> pdb=" O ALA M 239 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LYS M 244 " --> pdb=" O LYS M 240 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.762A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.951A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 5.203A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.050A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 244 removed outlier: 4.360A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU m 243 " --> pdb=" O ALA m 239 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N LYS m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.623A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.594A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 168 removed outlier: 5.750A pdb=" N GLY N 168 " --> pdb=" O MET N 164 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.624A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.594A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 168 removed outlier: 5.750A pdb=" N GLY n 168 " --> pdb=" O MET n 164 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.960A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.608A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 205 through 210 removed outlier: 6.474A pdb=" N THR O 209 " --> pdb=" O LYS O 206 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ALA O 210 " --> pdb=" O GLY O 207 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.959A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.609A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 205 through 210 removed outlier: 6.473A pdb=" N THR o 209 " --> pdb=" O LYS o 206 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ALA o 210 " --> pdb=" O GLY o 207 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.880A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.621A pdb=" N ALA P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.866A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 153 removed outlier: 3.866A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.784A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.880A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.622A pdb=" N ALA p 64 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.866A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 153 removed outlier: 3.864A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.784A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 72 removed outlier: 4.085A pdb=" N THR Q 53 " --> pdb=" O GLU Q 49 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.973A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.801A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.614A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 72 removed outlier: 4.086A pdb=" N THR q 53 " --> pdb=" O GLU q 49 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.974A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.800A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.613A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.572A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.843A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 4.003A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 168 removed outlier: 5.509A pdb=" N ALA R 168 " --> pdb=" O THR R 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.736A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.572A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.841A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 4.003A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 168 removed outlier: 5.509A pdb=" N ALA r 168 " --> pdb=" O THR r 164 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.736A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.872A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.540A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.800A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.873A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.540A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.798A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 4.427A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.036A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.757A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.704A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 4.426A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 Processing helix chain 't' and resid 140 through 157 removed outlier: 4.036A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.757A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.704A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing sheet with id= 1, first strand: chain 'U' and resid 788 through 791 removed outlier: 5.916A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 801 through 804 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.859A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'X' and resid 376 through 379 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'Y' and resid 345 through 349 removed outlier: 3.775A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'Z' and resid 8 through 11 Processing sheet with id= 7, first strand: chain 'Z' and resid 52 through 55 Processing sheet with id= 8, first strand: chain 'Z' and resid 120 through 124 removed outlier: 4.666A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.437A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'b' and resid 5 through 10 removed outlier: 3.577A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'b' and resid 107 through 113 removed outlier: 3.596A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'c' and resid 65 through 69 removed outlier: 4.858A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'c' and resid 109 through 114 removed outlier: 4.017A pdb=" N VAL c 141 " --> pdb=" O VAL c 109 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 848 through 851 removed outlier: 4.718A pdb=" N GLN f 848 " --> pdb=" O PRO f 827 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N THR f 863 " --> pdb=" O GLN f 826 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.588A 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 removed outlier: 4.109A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'A' and resid 211 through 216 Processing sheet with id= 18, first strand: chain 'A' and resid 236 through 240 Processing sheet with id= 19, first strand: chain 'B' and resid 107 through 113 removed outlier: 4.442A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N SER B 149 " --> pdb=" O LEU B 163 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 114 through 117 removed outlier: 3.737A pdb=" N GLU B 114 " --> pdb=" O ILE B 122 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE B 122 " --> pdb=" O GLU B 114 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N HIS B 120 " --> pdb=" O ILE B 116 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.701A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'C' and resid 78 through 81 removed outlier: 3.690A pdb=" N ARG C 78 " --> pdb=" O LEU C 86 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LYS C 84 " --> pdb=" O MET C 80 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.780A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLY C 190 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'C' and resid 85 through 88 Processing sheet with id= 25, first strand: chain 'D' and resid 109 through 114 removed outlier: 4.282A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N GLY D 104 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N PHE D 92 " --> pdb=" O GLY D 104 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.781A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.344A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU E 59 " --> pdb=" O LYS E 72 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE E 56 " --> pdb=" O LEU E 100 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 194 through 198 removed outlier: 5.566A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 95 through 98 removed outlier: 4.211A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'F' and resid 246 through 252 removed outlier: 3.881A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'F' and resid 121 through 126 Processing sheet with id= 32, first strand: chain 'G' and resid 68 through 72 removed outlier: 5.935A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N VAL G 151 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS G 153 " --> pdb=" O CYS G 161 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N CYS G 161 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 4.718A 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: 6.839A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'g' and resid 68 through 72 removed outlier: 5.935A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS g 153 " --> pdb=" O CYS g 161 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N CYS g 161 " --> pdb=" O LYS g 153 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.839A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'H' and resid 34 through 39 removed outlier: 3.530A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU H 209 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.584A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'h' and resid 34 through 39 removed outlier: 3.529A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU h 209 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.584A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.031A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'I' and resid 160 through 164 removed outlier: 6.181A pdb=" N LYS I 160 " --> pdb=" O LEU I 38 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N CYS I 34 " --> pdb=" O ILE I 164 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.031A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'i' and resid 160 through 164 removed outlier: 6.180A pdb=" N LYS i 160 " --> pdb=" O LEU i 38 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N CYS i 34 " --> pdb=" O ILE i 164 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.609A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ASN J 68 " --> pdb=" O PHE J 136 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.558A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.609A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ASN j 68 " --> pdb=" O PHE j 136 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'j' and resid 158 through 162 removed outlier: 4.558A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'K' and resid 67 through 70 removed outlier: 3.505A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.101A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.504A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.102A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.346A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'L' and resid 158 through 162 removed outlier: 3.571A pdb=" N THR L 35 " --> pdb=" O ILE L 161 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.345A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'l' and resid 158 through 162 removed outlier: 3.572A pdb=" N THR l 35 " --> pdb=" O ILE l 161 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'M' and resid 36 through 40 removed outlier: 3.511A pdb=" N PHE M 47 " --> pdb=" O SER M 214 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'M' and resid 66 through 69 removed outlier: 6.234A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'm' and resid 36 through 40 removed outlier: 4.935A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'm' and resid 66 through 69 removed outlier: 6.233A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.507A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'N' and resid 125 through 129 removed outlier: 5.990A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.508A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'n' and resid 125 through 129 removed outlier: 5.990A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.242A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.436A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N THR O 18 " --> pdb=" O ASN O 172 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.242A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.436A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR o 18 " --> pdb=" O ASN o 172 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.646A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.445A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.646A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.446A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.385A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.961A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N THR Q 177 " --> pdb=" O ARG Q 19 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.386A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.962A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N THR q 177 " --> pdb=" O ARG q 19 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'R' and resid 34 through 37 removed outlier: 5.939A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.299A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER R 18 " --> pdb=" O ALA R 173 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'r' and resid 34 through 37 removed outlier: 5.938A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.299A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.948A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASN S 108 " --> pdb=" O PHE S 124 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.487A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 's' and resid 49 through 56 removed outlier: 6.947A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN s 108 " --> pdb=" O PHE s 124 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 's' and resid 135 through 139 removed outlier: 5.488A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'T' and resid 42 through 45 removed outlier: 4.571A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.430A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.808A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N ARG T 186 " --> pdb=" O MET T 26 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 't' and resid 42 through 45 removed outlier: 4.570A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 't' and resid 136 through 139 removed outlier: 4.431A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.808A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N ARG t 186 " --> pdb=" O MET t 26 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) 4794 hydrogen bonds defined for protein. 14262 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: 46.55 Time building geometry restraints manager: 36.43 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: 30259 1.33 - 1.46: 21501 1.46 - 1.58: 49117 1.58 - 1.70: 24 1.70 - 1.83: 966 Bond restraints: 101867 Sorted by residual: bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.18e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.54e+01 bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.42e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.33e+01 bond pdb=" C5 ATP E 401 " pdb=" C6 ATP E 401 " ideal model delta sigma weight residual 1.409 1.479 -0.070 1.00e-02 1.00e+04 4.89e+01 ... (remaining 101862 not shown) Histogram of bond angle deviations from ideal: 90.93 - 100.92: 291 100.92 - 110.92: 36500 110.92 - 120.91: 70266 120.91 - 130.90: 30395 130.90 - 140.89: 382 Bond angle restraints: 137834 Sorted by residual: angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 116.58 23.29 1.00e+00 1.00e+00 5.42e+02 angle pdb=" PA ATP B 501 " pdb=" O3A ATP B 501 " pdb=" PB ATP B 501 " ideal model delta sigma weight residual 136.83 113.67 23.16 1.00e+00 1.00e+00 5.36e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 116.71 23.16 1.00e+00 1.00e+00 5.36e+02 angle pdb=" PB ATP E 401 " pdb=" O3B ATP E 401 " pdb=" PG ATP E 401 " ideal model delta sigma weight residual 139.87 117.51 22.36 1.00e+00 1.00e+00 5.00e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 115.93 20.90 1.00e+00 1.00e+00 4.37e+02 ... (remaining 137829 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.05: 60228 27.05 - 54.10: 1627 54.10 - 81.15: 143 81.15 - 108.21: 5 108.21 - 135.26: 2 Dihedral angle restraints: 62005 sinusoidal: 24606 harmonic: 37399 Sorted by residual: dihedral pdb=" CB CYS A 236 " pdb=" SG CYS A 236 " pdb=" SG CYS A 270 " pdb=" CB CYS A 270 " ideal model delta sinusoidal sigma weight residual -86.00 -163.49 77.49 1 1.00e+01 1.00e-02 7.52e+01 dihedral pdb=" O2A ADP F 501 " pdb=" O3A ADP F 501 " pdb=" PA ADP F 501 " pdb=" PB ADP F 501 " ideal model delta sinusoidal sigma weight residual -60.00 75.26 -135.26 1 2.00e+01 2.50e-03 4.10e+01 dihedral pdb=" C5' ADP F 501 " pdb=" O5' ADP F 501 " pdb=" PA ADP F 501 " pdb=" O2A ADP F 501 " ideal model delta sinusoidal sigma weight residual -60.00 68.89 -128.89 1 2.00e+01 2.50e-03 3.91e+01 ... (remaining 62002 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.154: 15344 0.154 - 0.308: 301 0.308 - 0.461: 15 0.461 - 0.615: 3 0.615 - 0.769: 1 Chirality restraints: 15664 Sorted by residual: chirality pdb=" CA LYS D 125 " pdb=" N LYS D 125 " pdb=" C LYS D 125 " pdb=" CB LYS D 125 " both_signs ideal model delta sigma weight residual False 2.51 1.74 0.77 2.00e-01 2.50e+01 1.48e+01 chirality pdb=" CA ASP L 226 " pdb=" N ASP L 226 " pdb=" C ASP L 226 " pdb=" CB ASP L 226 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.50e+00 chirality pdb=" CB ILE c 157 " pdb=" CA ILE c 157 " pdb=" CG1 ILE c 157 " pdb=" CG2 ILE c 157 " both_signs ideal model delta sigma weight residual False 2.64 2.14 0.50 2.00e-01 2.50e+01 6.36e+00 ... (remaining 15661 not shown) Planarity restraints: 17841 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR V 157 " 0.074 5.00e-02 4.00e+02 1.13e-01 2.05e+01 pdb=" N PRO V 158 " -0.196 5.00e-02 4.00e+02 pdb=" CA PRO V 158 " 0.059 5.00e-02 4.00e+02 pdb=" CD PRO V 158 " 0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP I 139 " -0.004 2.00e-02 2.50e+03 2.79e-02 1.95e+01 pdb=" CG TRP I 139 " 0.029 2.00e-02 2.50e+03 pdb=" CD1 TRP I 139 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 TRP I 139 " -0.013 2.00e-02 2.50e+03 pdb=" NE1 TRP I 139 " 0.009 2.00e-02 2.50e+03 pdb=" CE2 TRP I 139 " -0.019 2.00e-02 2.50e+03 pdb=" CE3 TRP I 139 " -0.054 2.00e-02 2.50e+03 pdb=" CZ2 TRP I 139 " -0.019 2.00e-02 2.50e+03 pdb=" CZ3 TRP I 139 " 0.055 2.00e-02 2.50e+03 pdb=" CH2 TRP I 139 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP i 139 " 0.003 2.00e-02 2.50e+03 2.78e-02 1.93e+01 pdb=" CG TRP i 139 " -0.028 2.00e-02 2.50e+03 pdb=" CD1 TRP i 139 " -0.008 2.00e-02 2.50e+03 pdb=" CD2 TRP i 139 " 0.013 2.00e-02 2.50e+03 pdb=" NE1 TRP i 139 " -0.009 2.00e-02 2.50e+03 pdb=" CE2 TRP i 139 " 0.018 2.00e-02 2.50e+03 pdb=" CE3 TRP i 139 " 0.054 2.00e-02 2.50e+03 pdb=" CZ2 TRP i 139 " 0.019 2.00e-02 2.50e+03 pdb=" CZ3 TRP i 139 " -0.054 2.00e-02 2.50e+03 pdb=" CH2 TRP i 139 " -0.008 2.00e-02 2.50e+03 ... (remaining 17838 not shown) Histogram of nonbonded interaction distances: 1.01 - 1.78: 27 1.78 - 2.56: 1506 2.56 - 3.34: 132727 3.34 - 4.12: 253700 4.12 - 4.90: 447581 Nonbonded interactions: 835541 Sorted by model distance: nonbonded pdb=" O VAL J 50 " pdb=" NZ LYS J 52 " model vdw 1.006 2.520 nonbonded pdb=" CA ASP d 168 " pdb=" CD1 LEU d 171 " model vdw 1.101 3.890 nonbonded pdb=" O ALA V 493 " pdb=" CE1 PHE V 496 " model vdw 1.109 3.340 nonbonded pdb=" CB TRP I 159 " pdb=" OE1 GLN J 54 " model vdw 1.136 3.440 nonbonded pdb=" CB VAL f 690 " pdb=" CZ PHE f 713 " model vdw 1.141 3.770 ... (remaining 835536 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'I' selection = chain 'i' } ncs_group { reference = (chain 'J' and (resid 2 through 52 or (resid 53 and (name N or name CA or name C \ or name O or name CB )) or resid 54 through 168 or (resid 169 through 170 and ( \ name N or name CA or name C or name O or name CB )) or resid 171 through 240)) selection = chain 'j' } ncs_group { reference = chain 'K' selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = (chain 's' and (resid 1 through 165 or (resid 166 and (name N or name CA or name \ C or name O or name CB )) or resid 167 through 213)) } ncs_group { reference = chain 'T' selection = chain 't' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.230 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 11.260 Check model and map are aligned: 1.210 Set scattering table: 0.700 Process input model: 278.240 Find NCS groups from input model: 6.360 Set up NCS constraints: 1.100 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:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 302.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7611 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.115 101867 Z= 0.568 Angle : 1.219 23.289 137834 Z= 0.701 Chirality : 0.062 0.769 15664 Planarity : 0.008 0.113 17841 Dihedral : 12.002 135.258 37930 Min Nonbonded Distance : 1.006 Molprobity Statistics. All-atom Clashscore : 17.58 Ramachandran Plot: Outliers : 0.45 % Allowed : 9.79 % Favored : 89.76 % Rotamer: Outliers : 1.25 % Allowed : 5.52 % Favored : 93.23 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.44 (0.06), residues: 12785 helix: -3.13 (0.05), residues: 5442 sheet: -1.86 (0.11), residues: 1903 loop : -3.02 (0.07), residues: 5440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.005 TRP I 139 HIS 0.023 0.004 HIS B 120 PHE 0.032 0.004 PHE E 267 TYR 0.041 0.004 TYR C 148 ARG 0.039 0.002 ARG V 443 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1892 time to evaluate : 9.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 95 GLU cc_start: 0.9176 (mt-10) cc_final: 0.8946 (mp0) REVERT: U 262 SER cc_start: 0.7988 (t) cc_final: 0.7762 (p) REVERT: V 241 ARG cc_start: 0.7740 (mmm-85) cc_final: 0.7231 (mmt180) REVERT: V 328 VAL cc_start: 0.8929 (p) cc_final: 0.8464 (p) REVERT: V 348 PHE cc_start: 0.7846 (m-80) cc_final: 0.7503 (m-80) REVERT: V 398 LEU cc_start: 0.9077 (mm) cc_final: 0.8808 (mm) REVERT: V 489 MET cc_start: 0.9443 (mmp) cc_final: 0.9188 (mmm) REVERT: W 182 ARG cc_start: 0.2377 (tpt170) cc_final: 0.2115 (mtt180) REVERT: W 230 MET cc_start: 0.8666 (ttp) cc_final: 0.8237 (mtm) REVERT: W 296 LEU cc_start: 0.4677 (tp) cc_final: 0.4165 (mt) REVERT: W 312 MET cc_start: 0.4071 (tpt) cc_final: 0.2874 (tmm) REVERT: W 375 MET cc_start: 0.7140 (ttt) cc_final: 0.6186 (ttt) REVERT: X 368 MET cc_start: 0.7505 (mmm) cc_final: 0.7135 (mmm) REVERT: X 417 LYS cc_start: 0.7618 (ptmt) cc_final: 0.6536 (mptt) REVERT: Y 155 ASP cc_start: 0.9582 (m-30) cc_final: 0.9288 (p0) REVERT: Y 214 MET cc_start: 0.8617 (ptm) cc_final: 0.8213 (tpt) REVERT: Z 173 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8481 (pt0) REVERT: Z 242 LEU cc_start: 0.9097 (pp) cc_final: 0.8625 (mt) REVERT: Z 287 LYS cc_start: 0.7959 (tmtt) cc_final: 0.7575 (mtmm) REVERT: a 22 TRP cc_start: 0.7513 (m100) cc_final: 0.6866 (m100) REVERT: a 89 ASP cc_start: 0.3604 (t0) cc_final: 0.3341 (t0) REVERT: a 125 ILE cc_start: 0.6338 (OUTLIER) cc_final: 0.5888 (tp) REVERT: a 154 ARG cc_start: 0.9022 (mmp-170) cc_final: 0.8385 (ttp80) REVERT: b 6 THR cc_start: 0.7353 (m) cc_final: 0.7143 (m) REVERT: b 7 MET cc_start: 0.7933 (tpt) cc_final: 0.7622 (tpp) REVERT: b 67 ASP cc_start: 0.6541 (t0) cc_final: 0.5958 (p0) REVERT: b 134 GLU cc_start: 0.0382 (mt-10) cc_final: -0.0270 (mt-10) REVERT: c 70 ILE cc_start: 0.9550 (tp) cc_final: 0.9262 (pt) REVERT: c 71 ASP cc_start: 0.8342 (t0) cc_final: 0.8074 (m-30) REVERT: c 97 ASP cc_start: 0.9555 (m-30) cc_final: 0.9351 (p0) REVERT: c 158 ASP cc_start: 0.8516 (t0) cc_final: 0.7791 (t0) REVERT: c 216 MET cc_start: 0.9239 (ptm) cc_final: 0.9008 (ppp) REVERT: c 296 ILE cc_start: 0.8630 (mm) cc_final: 0.8238 (tt) REVERT: d 6 LYS cc_start: 0.6925 (OUTLIER) cc_final: 0.5813 (mmmt) REVERT: d 208 ASP cc_start: 0.8762 (t0) cc_final: 0.8554 (m-30) REVERT: f 131 MET cc_start: 0.7200 (mpm) cc_final: 0.6229 (mmp) REVERT: f 271 MET cc_start: 0.5248 (mmp) cc_final: 0.4748 (tmm) REVERT: f 340 MET cc_start: 0.4113 (tmt) cc_final: 0.3402 (mmm) REVERT: f 341 GLU cc_start: 0.0295 (OUTLIER) cc_final: -0.0078 (tt0) REVERT: f 416 MET cc_start: 0.7516 (mtm) cc_final: 0.7009 (ptm) REVERT: f 557 TRP cc_start: 0.6246 (m-10) cc_final: 0.5837 (m-10) REVERT: f 822 VAL cc_start: 0.2348 (OUTLIER) cc_final: 0.2128 (m) REVERT: f 825 MET cc_start: 0.7378 (mtm) cc_final: 0.7092 (mtm) REVERT: f 837 LEU cc_start: 0.3960 (OUTLIER) cc_final: 0.3503 (mt) REVERT: f 840 LEU cc_start: 0.1225 (OUTLIER) cc_final: 0.1005 (mt) REVERT: f 866 GLN cc_start: 0.7887 (tp40) cc_final: 0.7249 (tm-30) REVERT: f 868 HIS cc_start: 0.7685 (t70) cc_final: 0.7300 (t70) REVERT: A 304 ASN cc_start: 0.9220 (t160) cc_final: 0.7895 (m-40) REVERT: A 307 ASP cc_start: 0.5970 (m-30) cc_final: 0.5701 (m-30) REVERT: B 55 HIS cc_start: 0.6331 (t-170) cc_final: 0.6118 (m170) REVERT: B 255 LEU cc_start: 0.9124 (mm) cc_final: 0.8790 (mp) REVERT: B 284 ILE cc_start: 0.9527 (mt) cc_final: 0.9211 (tp) REVERT: B 309 MET cc_start: 0.9643 (mtp) cc_final: 0.9271 (mmm) REVERT: B 405 MET cc_start: 0.9047 (mmm) cc_final: 0.8712 (mmm) REVERT: C 38 LYS cc_start: 0.8948 (mmpt) cc_final: 0.8722 (tttt) REVERT: C 41 ASN cc_start: 0.9556 (t0) cc_final: 0.9215 (t0) REVERT: C 42 LEU cc_start: 0.9137 (tp) cc_final: 0.8450 (tt) REVERT: C 63 LEU cc_start: 0.7723 (tt) cc_final: 0.7197 (mp) REVERT: C 89 VAL cc_start: 0.8697 (OUTLIER) cc_final: 0.8454 (t) REVERT: C 237 MET cc_start: 0.8799 (mmm) cc_final: 0.8405 (tpt) REVERT: C 248 MET cc_start: 0.7252 (mtm) cc_final: 0.6379 (ptt) REVERT: C 273 MET cc_start: 0.9033 (ttt) cc_final: 0.8805 (ttt) REVERT: C 288 ASN cc_start: 0.9588 (m-40) cc_final: 0.8973 (t0) REVERT: C 292 ILE cc_start: 0.8235 (mt) cc_final: 0.8026 (mm) REVERT: C 293 MET cc_start: 0.8430 (ttt) cc_final: 0.8169 (ttp) REVERT: C 360 LYS cc_start: 0.9170 (ptmm) cc_final: 0.8874 (mmtt) REVERT: D 215 LEU cc_start: 0.9523 (tp) cc_final: 0.9311 (pp) REVERT: D 231 VAL cc_start: 0.7512 (OUTLIER) cc_final: 0.7111 (p) REVERT: D 291 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8442 (tp30) REVERT: D 413 GLU cc_start: 0.8485 (tp30) cc_final: 0.7847 (tt0) REVERT: E 122 MET cc_start: 0.9519 (ttm) cc_final: 0.9073 (tpt) REVERT: E 232 MET cc_start: 0.9045 (tpt) cc_final: 0.8216 (tmm) REVERT: E 258 MET cc_start: 0.9302 (mtm) cc_final: 0.8903 (mtm) REVERT: E 264 MET cc_start: 0.9296 (mtt) cc_final: 0.8944 (mtt) REVERT: E 277 MET cc_start: 0.9199 (mtt) cc_final: 0.8788 (mtm) REVERT: E 285 LEU cc_start: 0.9197 (mt) cc_final: 0.8959 (mt) REVERT: E 286 ASP cc_start: 0.9147 (t0) cc_final: 0.8875 (t0) REVERT: F 162 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8435 (mp0) REVERT: F 217 ILE cc_start: 0.6041 (OUTLIER) cc_final: 0.5792 (pt) REVERT: F 248 PHE cc_start: 0.8304 (t80) cc_final: 0.7786 (t80) REVERT: F 251 LEU cc_start: 0.9316 (mt) cc_final: 0.8510 (mt) REVERT: F 286 ASP cc_start: 0.8993 (t0) cc_final: 0.8443 (p0) REVERT: F 291 ILE cc_start: 0.9468 (pp) cc_final: 0.9236 (mt) REVERT: F 358 ASN cc_start: 0.8533 (p0) cc_final: 0.8166 (p0) REVERT: F 396 CYS cc_start: 0.9308 (m) cc_final: 0.8372 (t) REVERT: F 399 VAL cc_start: 0.9044 (t) cc_final: 0.8700 (t) REVERT: F 421 MET cc_start: 0.9367 (mmm) cc_final: 0.8984 (mmm) REVERT: G 125 TYR cc_start: 0.9077 (m-80) cc_final: 0.8325 (m-80) REVERT: G 134 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.7762 (pp) REVERT: G 206 LEU cc_start: 0.9133 (mp) cc_final: 0.8890 (mt) REVERT: G 224 ASN cc_start: 0.8781 (t0) cc_final: 0.8293 (p0) REVERT: H 64 LYS cc_start: 0.9328 (mmtp) cc_final: 0.9125 (mmmm) REVERT: H 79 MET cc_start: 0.7874 (ptp) cc_final: 0.7479 (pmm) REVERT: H 86 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9117 (pp) REVERT: I 35 LEU cc_start: 0.9649 (pp) cc_final: 0.9242 (tt) REVERT: I 115 CYS cc_start: 0.9304 (m) cc_final: 0.9020 (m) REVERT: I 137 ILE cc_start: 0.9391 (pt) cc_final: 0.8891 (pt) REVERT: I 180 LYS cc_start: 0.8367 (pttm) cc_final: 0.8104 (ttmm) REVERT: J 159 ASN cc_start: 0.8214 (OUTLIER) cc_final: 0.7114 (m-40) REVERT: K 66 LYS cc_start: 0.8893 (mmtm) cc_final: 0.7923 (mmmt) REVERT: K 78 MET cc_start: 0.9197 (ptp) cc_final: 0.8660 (mpp) REVERT: L 9 ASP cc_start: 0.8474 (t70) cc_final: 0.8085 (m-30) REVERT: L 35 THR cc_start: 0.7541 (t) cc_final: 0.7214 (m) REVERT: L 88 MET cc_start: 0.9048 (tpp) cc_final: 0.8743 (tpp) REVERT: L 92 CYS cc_start: 0.8327 (m) cc_final: 0.8114 (m) REVERT: L 140 MET cc_start: 0.9030 (mtp) cc_final: 0.8667 (mpp) REVERT: L 176 MET cc_start: 0.6967 (ptm) cc_final: 0.6653 (ptm) REVERT: M 7 TYR cc_start: 0.8106 (m-80) cc_final: 0.7772 (m-80) REVERT: M 27 MET cc_start: 0.8365 (mtt) cc_final: 0.8151 (mtp) REVERT: M 49 VAL cc_start: 0.9090 (t) cc_final: 0.8241 (p) REVERT: M 66 LEU cc_start: 0.8786 (tt) cc_final: 0.8146 (mt) REVERT: M 170 GLN cc_start: 0.9013 (mp10) cc_final: 0.8522 (mm-40) REVERT: N 28 ASN cc_start: 0.7745 (t160) cc_final: 0.7318 (t0) REVERT: N 34 LEU cc_start: 0.9489 (mt) cc_final: 0.9140 (pt) REVERT: N 152 CYS cc_start: 0.9516 (m) cc_final: 0.8938 (t) REVERT: O 68 LEU cc_start: 0.9468 (tp) cc_final: 0.9054 (tp) REVERT: O 135 MET cc_start: 0.8881 (tpp) cc_final: 0.8633 (tpp) REVERT: P 31 GLN cc_start: 0.9006 (mt0) cc_final: 0.8523 (mm110) REVERT: P 45 MET cc_start: 0.8726 (mmt) cc_final: 0.8165 (mmt) REVERT: P 75 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8030 (tt0) REVERT: P 96 TYR cc_start: 0.8408 (t80) cc_final: 0.8027 (t80) REVERT: P 144 GLU cc_start: 0.8818 (mp0) cc_final: 0.8460 (mp0) REVERT: Q 38 MET cc_start: 0.8104 (mpp) cc_final: 0.7732 (mpp) REVERT: Q 43 LEU cc_start: 0.9300 (mt) cc_final: 0.9000 (mt) REVERT: Q 47 VAL cc_start: 0.7446 (t) cc_final: 0.7026 (t) REVERT: Q 52 ASP cc_start: 0.8419 (m-30) cc_final: 0.8100 (p0) REVERT: Q 100 VAL cc_start: 0.7168 (OUTLIER) cc_final: 0.6831 (m) REVERT: Q 158 GLU cc_start: 0.9572 (pt0) cc_final: 0.9243 (pp20) REVERT: R 83 LEU cc_start: 0.9552 (tp) cc_final: 0.9342 (tp) REVERT: R 97 MET cc_start: 0.8646 (ttt) cc_final: 0.8348 (tmm) REVERT: R 102 CYS cc_start: 0.9494 (m) cc_final: 0.8616 (p) REVERT: R 160 ILE cc_start: 0.9342 (mm) cc_final: 0.8935 (tt) REVERT: S 2 PHE cc_start: 0.8630 (t80) cc_final: 0.8297 (t80) REVERT: S 69 GLU cc_start: 0.9270 (mt-10) cc_final: 0.8317 (tp30) REVERT: S 72 LEU cc_start: 0.9184 (mp) cc_final: 0.8977 (tp) REVERT: S 96 LEU cc_start: 0.9144 (mt) cc_final: 0.8877 (tp) REVERT: S 127 VAL cc_start: 0.8787 (t) cc_final: 0.8311 (t) REVERT: S 151 ASN cc_start: 0.9600 (t0) cc_final: 0.9121 (t0) REVERT: S 172 MET cc_start: 0.9612 (mmm) cc_final: 0.9066 (mmm) REVERT: T 5 MET cc_start: 0.7897 (mmt) cc_final: 0.7517 (mtp) REVERT: g 227 PHE cc_start: 0.8089 (t80) cc_final: 0.7647 (t80) REVERT: h 7 SER cc_start: 0.7492 (m) cc_final: 0.7127 (p) REVERT: h 123 GLN cc_start: 0.9218 (tt0) cc_final: 0.8939 (tp40) REVERT: i 25 MET cc_start: 0.9240 (mtm) cc_final: 0.8857 (mpp) REVERT: i 70 GLU cc_start: 0.9349 (mp0) cc_final: 0.8990 (pm20) REVERT: i 89 GLU cc_start: 0.9454 (tp30) cc_final: 0.9238 (tp30) REVERT: j 61 LYS cc_start: 0.9033 (mtmt) cc_final: 0.8746 (mttt) REVERT: j 82 ILE cc_start: 0.9126 (OUTLIER) cc_final: 0.8624 (pp) REVERT: j 86 ARG cc_start: 0.9442 (mtp85) cc_final: 0.8993 (mmp80) REVERT: k 20 ARG cc_start: 0.8188 (pmm-80) cc_final: 0.7761 (tpt170) REVERT: k 107 MET cc_start: 0.6880 (ttm) cc_final: 0.6640 (tpt) REVERT: k 240 ASP cc_start: 0.8910 (m-30) cc_final: 0.8385 (m-30) REVERT: l 132 LEU cc_start: 0.9145 (mt) cc_final: 0.8911 (tp) REVERT: m 27 MET cc_start: 0.9216 (mtt) cc_final: 0.8695 (mmt) REVERT: m 117 MET cc_start: 0.9146 (mmp) cc_final: 0.8826 (mmt) REVERT: n 4 MET cc_start: 0.9282 (ttt) cc_final: 0.8956 (tmm) REVERT: n 94 LEU cc_start: 0.9169 (mt) cc_final: 0.8927 (mt) REVERT: n 123 GLN cc_start: 0.8885 (mt0) cc_final: 0.8622 (mp10) REVERT: n 125 PHE cc_start: 0.8678 (p90) cc_final: 0.8303 (p90) REVERT: n 147 MET cc_start: 0.5665 (mtt) cc_final: 0.4824 (mtt) REVERT: o 22 GLU cc_start: 0.8880 (tp30) cc_final: 0.8604 (tt0) REVERT: o 24 MET cc_start: 0.8558 (mmm) cc_final: 0.8311 (mmm) REVERT: o 84 LYS cc_start: 0.8831 (pttp) cc_final: 0.8040 (pttp) REVERT: o 124 TYR cc_start: 0.8550 (p90) cc_final: 0.8108 (p90) REVERT: p 12 MET cc_start: 0.9173 (ttm) cc_final: 0.8633 (tpt) REVERT: p 14 MET cc_start: 0.9253 (ttm) cc_final: 0.9052 (ttp) REVERT: p 137 VAL cc_start: 0.9330 (m) cc_final: 0.8996 (m) REVERT: p 146 MET cc_start: 0.9412 (mtm) cc_final: 0.9068 (mtp) REVERT: p 151 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8469 (mm-30) REVERT: p 171 MET cc_start: 0.9702 (mmm) cc_final: 0.9145 (mmp) REVERT: q 1 MET cc_start: 0.9007 (tpt) cc_final: 0.8644 (tmm) REVERT: q 118 MET cc_start: 0.9439 (mtp) cc_final: 0.9203 (mtp) REVERT: q 140 LEU cc_start: 0.9437 (mt) cc_final: 0.9188 (tt) REVERT: q 162 LYS cc_start: 0.9314 (mtpt) cc_final: 0.9076 (mmmm) REVERT: r 63 CYS cc_start: 0.9702 (m) cc_final: 0.9446 (m) REVERT: r 97 MET cc_start: 0.9121 (ttt) cc_final: 0.8792 (tmm) REVERT: r 99 THR cc_start: 0.9094 (t) cc_final: 0.8259 (t) REVERT: r 100 MET cc_start: 0.8952 (mtm) cc_final: 0.8469 (mtt) REVERT: r 102 CYS cc_start: 0.9132 (m) cc_final: 0.7884 (p) REVERT: r 111 LEU cc_start: 0.8838 (tp) cc_final: 0.8477 (tp) REVERT: r 175 ASN cc_start: 0.8917 (m-40) cc_final: 0.8548 (m-40) REVERT: s 29 LEU cc_start: 0.8762 (tp) cc_final: 0.8323 (tp) REVERT: s 69 GLU cc_start: 0.8969 (mt-10) cc_final: 0.8587 (mt-10) REVERT: s 96 LEU cc_start: 0.9137 (mt) cc_final: 0.8722 (tp) REVERT: s 127 VAL cc_start: 0.8915 (t) cc_final: 0.8644 (t) REVERT: s 144 MET cc_start: 0.8663 (mtt) cc_final: 0.8295 (mpp) REVERT: t 5 MET cc_start: 0.8757 (mmt) cc_final: 0.8495 (mmm) REVERT: t 26 MET cc_start: 0.7989 (mtp) cc_final: 0.7290 (mmm) REVERT: t 42 ILE cc_start: 0.8461 (mt) cc_final: 0.7796 (mm) REVERT: t 96 MET cc_start: 0.9709 (mmp) cc_final: 0.9229 (mmt) REVERT: t 112 ILE cc_start: 0.8673 (mt) cc_final: 0.8259 (mm) REVERT: t 127 MET cc_start: 0.7944 (ttp) cc_final: 0.7514 (ppp) REVERT: t 150 LEU cc_start: 0.9330 (mt) cc_final: 0.9090 (mp) REVERT: t 160 LEU cc_start: 0.9367 (mt) cc_final: 0.9162 (tp) REVERT: t 173 MET cc_start: 0.9412 (mmm) cc_final: 0.9210 (mmt) REVERT: t 184 TYR cc_start: 0.7922 (t80) cc_final: 0.6959 (t80) REVERT: t 188 GLN cc_start: 0.8715 (pt0) cc_final: 0.8461 (pp30) outliers start: 133 outliers final: 56 residues processed: 2010 average time/residue: 0.9525 time to fit residues: 3239.8007 Evaluate side-chains 1036 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 966 time to evaluate : 9.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 1072 optimal weight: 2.9990 chunk 962 optimal weight: 8.9990 chunk 534 optimal weight: 3.9990 chunk 328 optimal weight: 6.9990 chunk 649 optimal weight: 10.0000 chunk 514 optimal weight: 0.7980 chunk 995 optimal weight: 5.9990 chunk 385 optimal weight: 20.0000 chunk 605 optimal weight: 3.9990 chunk 740 optimal weight: 8.9990 chunk 1153 optimal weight: 2.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 139 GLN U 218 GLN U 362 ASN U 421 GLN U 540 GLN U 595 ASN ** U 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 707 ASN ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 168 GLN V 247 GLN ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 387 GLN V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 478 GLN ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 288 HIS W 422 ASN Y 280 GLN Y 363 ASN Y 365 GLN Y 367 GLN ** Y 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 ASN a 129 GLN a 193 GLN ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN c 172 HIS c 197 ASN ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 15 ASN d 116 HIS f 12 GLN f 15 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 53 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN ** f 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 619 HIS ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 738 ASN f 808 ASN B 195 GLN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN C 48 GLN C 171 HIS C 221 GLN C 278 ASN C 279 GLN D 49 GLN D 110 ASN D 133 HIS ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 321 GLN F 417 HIS H 148 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 GLN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 GLN N 28 ASN N 62 GLN N 158 ASN O 62 ASN O 66 HIS O 193 ASN ** P 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS Q 55 GLN Q 63 ASN Q 65 GLN ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN R 85 ASN R 162 GLN S 108 ASN T 2 GLN ** T 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 238 HIS ** h 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 71 HIS i 53 HIS ** i 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 GLN o 62 ASN o 66 HIS o 91 GLN o 193 ASN ** p 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 65 GLN q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 38 ASN r 162 GLN s 108 ASN s 163 HIS t 2 GLN ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 65 GLN ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7638 moved from start: 0.2544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 101867 Z= 0.231 Angle : 0.738 13.503 137834 Z= 0.383 Chirality : 0.045 0.437 15664 Planarity : 0.006 0.101 17841 Dihedral : 7.431 135.965 14186 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 17.83 Ramachandran Plot: Outliers : 0.18 % Allowed : 7.79 % Favored : 92.03 % Rotamer: Outliers : 0.11 % Allowed : 3.31 % Favored : 96.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.01 (0.07), residues: 12785 helix: -1.53 (0.06), residues: 5587 sheet: -1.32 (0.12), residues: 1838 loop : -2.68 (0.08), residues: 5360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP m 215 HIS 0.022 0.001 HIS C 90 PHE 0.035 0.002 PHE f 282 TYR 0.044 0.002 TYR V 212 ARG 0.015 0.001 ARG f 785 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1315 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1303 time to evaluate : 9.747 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 185 MET cc_start: 0.7893 (mmp) cc_final: 0.7652 (mmm) REVERT: U 459 ASP cc_start: 0.8974 (m-30) cc_final: 0.8569 (p0) REVERT: V 176 MET cc_start: 0.8098 (tpt) cc_final: 0.7547 (tpp) REVERT: V 398 LEU cc_start: 0.8877 (mm) cc_final: 0.8570 (mm) REVERT: V 429 ASP cc_start: 0.6377 (m-30) cc_final: 0.6139 (m-30) REVERT: V 478 GLN cc_start: 0.8994 (pt0) cc_final: 0.8569 (tp40) REVERT: V 489 MET cc_start: 0.9337 (mmp) cc_final: 0.9137 (mmm) REVERT: W 182 ARG cc_start: 0.2713 (tpt170) cc_final: 0.2485 (mtt180) REVERT: W 290 ILE cc_start: 0.4528 (tt) cc_final: 0.4221 (tt) REVERT: W 312 MET cc_start: 0.4403 (tpt) cc_final: 0.3091 (tpt) REVERT: Y 155 ASP cc_start: 0.9494 (m-30) cc_final: 0.9208 (p0) REVERT: Y 214 MET cc_start: 0.8610 (ptm) cc_final: 0.8235 (tpt) REVERT: Y 228 MET cc_start: 0.8273 (mtm) cc_final: 0.7911 (mtp) REVERT: Y 282 MET cc_start: 0.9478 (mtp) cc_final: 0.9029 (mtp) REVERT: Y 294 TYR cc_start: 0.8486 (t80) cc_final: 0.8279 (t80) REVERT: Y 389 MET cc_start: 0.6701 (mpp) cc_final: 0.6459 (mpp) REVERT: Z 48 LEU cc_start: 0.8712 (tp) cc_final: 0.8361 (tp) REVERT: Z 112 MET cc_start: 0.8699 (tmm) cc_final: 0.8322 (ppp) REVERT: Z 173 GLU cc_start: 0.8971 (mt-10) cc_final: 0.8415 (pt0) REVERT: Z 287 LYS cc_start: 0.7927 (tmtt) cc_final: 0.7661 (ptpp) REVERT: a 109 GLU cc_start: 0.5858 (mp0) cc_final: 0.5654 (mp0) REVERT: a 138 VAL cc_start: 0.7596 (t) cc_final: 0.6892 (t) REVERT: a 154 ARG cc_start: 0.9111 (mmp-170) cc_final: 0.8496 (ttp-170) REVERT: a 312 MET cc_start: 0.8266 (ttm) cc_final: 0.7820 (ppp) REVERT: a 365 MET cc_start: 0.9021 (tpt) cc_final: 0.8497 (mmt) REVERT: c 158 ASP cc_start: 0.8203 (t0) cc_final: 0.7998 (t0) REVERT: c 167 MET cc_start: 0.6785 (tpp) cc_final: 0.6491 (tpp) REVERT: c 292 MET cc_start: 0.9691 (mmp) cc_final: 0.9421 (mmp) REVERT: d 75 MET cc_start: 0.7472 (tpp) cc_final: 0.7144 (tpp) REVERT: d 208 ASP cc_start: 0.8830 (t0) cc_final: 0.8581 (m-30) REVERT: f 423 ASP cc_start: 0.4036 (p0) cc_final: 0.2947 (t70) REVERT: f 543 MET cc_start: 0.4714 (ptt) cc_final: 0.2952 (tmm) REVERT: f 557 TRP cc_start: 0.6341 (m-10) cc_final: 0.6026 (m-10) REVERT: A 256 MET cc_start: 0.9300 (mtp) cc_final: 0.9083 (mtp) REVERT: A 307 ASP cc_start: 0.6500 (m-30) cc_final: 0.6276 (m-30) REVERT: A 384 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9389 (mt-10) REVERT: B 55 HIS cc_start: 0.6262 (t-170) cc_final: 0.6050 (m170) REVERT: B 164 MET cc_start: 0.6104 (mtm) cc_final: 0.5831 (mpp) REVERT: B 309 MET cc_start: 0.9631 (mtp) cc_final: 0.9290 (mmm) REVERT: C 41 ASN cc_start: 0.9577 (t0) cc_final: 0.9343 (t0) REVERT: C 63 LEU cc_start: 0.7306 (tt) cc_final: 0.6971 (mp) REVERT: C 230 MET cc_start: 0.7356 (mtm) cc_final: 0.6249 (ttm) REVERT: C 248 MET cc_start: 0.7495 (mtm) cc_final: 0.6678 (ptp) REVERT: C 288 ASN cc_start: 0.9583 (m-40) cc_final: 0.8979 (t0) REVERT: C 292 ILE cc_start: 0.8288 (mt) cc_final: 0.8005 (mm) REVERT: C 293 MET cc_start: 0.8507 (ttt) cc_final: 0.8214 (ttp) REVERT: C 360 LYS cc_start: 0.9250 (ptmm) cc_final: 0.8991 (mmtt) REVERT: C 368 MET cc_start: 0.9656 (mmp) cc_final: 0.9032 (tmm) REVERT: D 163 MET cc_start: 0.8595 (mmp) cc_final: 0.8215 (mmp) REVERT: D 204 MET cc_start: 0.7659 (ptm) cc_final: 0.7005 (ppp) REVERT: D 214 MET cc_start: 0.9256 (ttm) cc_final: 0.8748 (mtm) REVERT: D 235 PHE cc_start: 0.9001 (m-80) cc_final: 0.8624 (m-80) REVERT: D 246 MET cc_start: 0.9483 (ttp) cc_final: 0.8960 (mtm) REVERT: D 291 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8644 (tp30) REVERT: D 296 MET cc_start: 0.9287 (tpt) cc_final: 0.8939 (mtt) REVERT: D 384 MET cc_start: 0.9158 (mtm) cc_final: 0.8570 (ptm) REVERT: D 413 GLU cc_start: 0.8313 (tp30) cc_final: 0.7648 (tt0) REVERT: E 108 MET cc_start: 0.8812 (mmp) cc_final: 0.8452 (mmm) REVERT: E 122 MET cc_start: 0.9480 (ttm) cc_final: 0.8963 (tpp) REVERT: E 171 LEU cc_start: 0.9509 (pt) cc_final: 0.9160 (tt) REVERT: E 232 MET cc_start: 0.9199 (tpt) cc_final: 0.7854 (tmm) REVERT: E 258 MET cc_start: 0.9136 (mtm) cc_final: 0.8910 (mtm) REVERT: E 277 MET cc_start: 0.9304 (mtt) cc_final: 0.8953 (mmm) REVERT: E 286 ASP cc_start: 0.8993 (t0) cc_final: 0.8666 (t0) REVERT: F 88 TYR cc_start: 0.7921 (m-10) cc_final: 0.7460 (m-10) REVERT: F 162 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8461 (mp0) REVERT: F 248 PHE cc_start: 0.8563 (t80) cc_final: 0.8161 (t80) REVERT: F 251 LEU cc_start: 0.9432 (mt) cc_final: 0.8807 (tt) REVERT: F 291 ILE cc_start: 0.9532 (pt) cc_final: 0.9185 (mt) REVERT: F 310 MET cc_start: 0.9226 (tmm) cc_final: 0.8978 (tmm) REVERT: F 396 CYS cc_start: 0.9555 (m) cc_final: 0.8972 (t) REVERT: G 125 TYR cc_start: 0.8927 (m-80) cc_final: 0.8538 (m-80) REVERT: G 208 ILE cc_start: 0.8469 (mm) cc_final: 0.8260 (pt) REVERT: G 224 ASN cc_start: 0.8795 (t0) cc_final: 0.8171 (p0) REVERT: H 79 MET cc_start: 0.7996 (ptp) cc_final: 0.7552 (pmm) REVERT: I 35 LEU cc_start: 0.9622 (pp) cc_final: 0.9320 (tt) REVERT: I 69 ASN cc_start: 0.9177 (t0) cc_final: 0.8946 (t0) REVERT: I 167 ASN cc_start: 0.8049 (m-40) cc_final: 0.7823 (m-40) REVERT: I 174 MET cc_start: 0.9417 (ttp) cc_final: 0.8708 (ppp) REVERT: I 175 LEU cc_start: 0.9534 (mt) cc_final: 0.9293 (mt) REVERT: K 29 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8473 (tt0) REVERT: K 59 MET cc_start: 0.8037 (ttp) cc_final: 0.7803 (ttp) REVERT: K 189 MET cc_start: 0.8416 (mmm) cc_final: 0.8155 (mmm) REVERT: L 62 LYS cc_start: 0.8548 (mmtm) cc_final: 0.8028 (mmmm) REVERT: L 88 MET cc_start: 0.9137 (tpp) cc_final: 0.8801 (tpp) REVERT: L 92 CYS cc_start: 0.8364 (m) cc_final: 0.7974 (m) REVERT: L 140 MET cc_start: 0.9152 (mtp) cc_final: 0.8698 (mpp) REVERT: M 66 LEU cc_start: 0.8891 (tt) cc_final: 0.8359 (mt) REVERT: M 170 GLN cc_start: 0.9088 (mp10) cc_final: 0.8543 (mm-40) REVERT: M 184 MET cc_start: 0.8878 (mmp) cc_final: 0.8512 (tpp) REVERT: M 192 GLU cc_start: 0.9244 (OUTLIER) cc_final: 0.9012 (mp0) REVERT: O 29 LYS cc_start: 0.8241 (mttt) cc_final: 0.8016 (tptt) REVERT: O 54 MET cc_start: 0.9491 (mmp) cc_final: 0.9202 (mmp) REVERT: P 12 MET cc_start: 0.8396 (mtp) cc_final: 0.8119 (mtm) REVERT: P 31 GLN cc_start: 0.9017 (mt0) cc_final: 0.8415 (mm-40) REVERT: P 61 GLN cc_start: 0.9449 (tp-100) cc_final: 0.9081 (tp-100) REVERT: P 96 TYR cc_start: 0.8479 (t80) cc_final: 0.7959 (t80) REVERT: P 106 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7952 (mt-10) REVERT: P 144 GLU cc_start: 0.8745 (mp0) cc_final: 0.8516 (mp0) REVERT: P 171 MET cc_start: 0.9076 (tpp) cc_final: 0.8848 (tpp) REVERT: Q 158 GLU cc_start: 0.9601 (pt0) cc_final: 0.9266 (pp20) REVERT: Q 165 GLU cc_start: 0.9361 (mm-30) cc_final: 0.9099 (mm-30) REVERT: R 67 GLU cc_start: 0.9701 (tm-30) cc_final: 0.9178 (tp30) REVERT: R 72 GLU cc_start: 0.7923 (pm20) cc_final: 0.7653 (pm20) REVERT: R 97 MET cc_start: 0.8623 (ttt) cc_final: 0.8400 (tmm) REVERT: R 102 CYS cc_start: 0.9431 (m) cc_final: 0.8677 (p) REVERT: R 125 THR cc_start: 0.8610 (p) cc_final: 0.8290 (p) REVERT: R 160 ILE cc_start: 0.9384 (mm) cc_final: 0.9082 (tt) REVERT: R 175 ASN cc_start: 0.8803 (m-40) cc_final: 0.8574 (t0) REVERT: S 52 ILE cc_start: 0.9455 (pt) cc_final: 0.9209 (mm) REVERT: S 69 GLU cc_start: 0.9272 (mt-10) cc_final: 0.8716 (mm-30) REVERT: S 96 LEU cc_start: 0.9216 (mt) cc_final: 0.8977 (tp) REVERT: S 97 TYR cc_start: 0.9243 (t80) cc_final: 0.8796 (t80) REVERT: S 127 VAL cc_start: 0.8876 (t) cc_final: 0.8440 (t) REVERT: S 151 ASN cc_start: 0.9609 (t0) cc_final: 0.9082 (t0) REVERT: S 172 MET cc_start: 0.9633 (mmm) cc_final: 0.9200 (mmm) REVERT: T 22 ILE cc_start: 0.9694 (pt) cc_final: 0.9284 (mp) REVERT: T 26 MET cc_start: 0.8297 (ttm) cc_final: 0.7898 (ttt) REVERT: T 94 ARG cc_start: 0.9061 (mmp80) cc_final: 0.8720 (mmp80) REVERT: T 173 MET cc_start: 0.9420 (tpp) cc_final: 0.8719 (ttt) REVERT: g 86 ASP cc_start: 0.8495 (m-30) cc_final: 0.8102 (m-30) REVERT: g 96 TYR cc_start: 0.9638 (t80) cc_final: 0.9314 (t80) REVERT: g 227 PHE cc_start: 0.7885 (t80) cc_final: 0.7204 (t80) REVERT: h 7 SER cc_start: 0.7229 (m) cc_final: 0.7003 (p) REVERT: h 118 MET cc_start: 0.9446 (mtp) cc_final: 0.9028 (ttm) REVERT: h 171 LYS cc_start: 0.9359 (mtpt) cc_final: 0.8975 (tptt) REVERT: i 25 MET cc_start: 0.9346 (mtm) cc_final: 0.9090 (mpp) REVERT: i 70 GLU cc_start: 0.9205 (mp0) cc_final: 0.8877 (pm20) REVERT: i 89 GLU cc_start: 0.9596 (tp30) cc_final: 0.9250 (tp30) REVERT: i 99 LEU cc_start: 0.9678 (tp) cc_final: 0.9460 (pp) REVERT: i 151 ASP cc_start: 0.8906 (m-30) cc_final: 0.8536 (m-30) REVERT: j 56 GLU cc_start: 0.8561 (pm20) cc_final: 0.7927 (mm-30) REVERT: j 61 LYS cc_start: 0.9065 (mtmt) cc_final: 0.8809 (mttt) REVERT: j 115 LYS cc_start: 0.9327 (ttmm) cc_final: 0.9118 (ttmt) REVERT: j 125 ARG cc_start: 0.8988 (ptt180) cc_final: 0.8774 (ptt90) REVERT: j 211 MET cc_start: 0.8708 (ttp) cc_final: 0.7943 (tmm) REVERT: k 101 PHE cc_start: 0.9491 (t80) cc_final: 0.9070 (t80) REVERT: k 107 MET cc_start: 0.7114 (ttm) cc_final: 0.6824 (tpt) REVERT: l 26 MET cc_start: 0.9050 (mmt) cc_final: 0.8595 (mmm) REVERT: l 180 MET cc_start: 0.8557 (pmm) cc_final: 0.8281 (pmm) REVERT: l 181 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8472 (mp0) REVERT: l 212 ILE cc_start: 0.9804 (pt) cc_final: 0.9490 (mp) REVERT: m 27 MET cc_start: 0.9337 (mtt) cc_final: 0.9055 (mmt) REVERT: m 75 MET cc_start: 0.9123 (ttm) cc_final: 0.8753 (ttm) REVERT: m 87 LEU cc_start: 0.9744 (mt) cc_final: 0.9534 (pp) REVERT: m 136 MET cc_start: 0.7829 (mpp) cc_final: 0.7525 (mpp) REVERT: n 116 MET cc_start: 0.8978 (mpp) cc_final: 0.8725 (mpp) REVERT: n 125 PHE cc_start: 0.8759 (p90) cc_final: 0.8459 (p90) REVERT: o 22 GLU cc_start: 0.8941 (tp30) cc_final: 0.8720 (tt0) REVERT: o 64 GLU cc_start: 0.8972 (tm-30) cc_final: 0.8714 (tm-30) REVERT: o 84 LYS cc_start: 0.8748 (pttp) cc_final: 0.8088 (pttp) REVERT: o 124 TYR cc_start: 0.8764 (p90) cc_final: 0.8413 (p90) REVERT: p 12 MET cc_start: 0.9279 (ttm) cc_final: 0.8738 (tpt) REVERT: p 40 GLN cc_start: 0.8100 (pm20) cc_final: 0.7652 (pm20) REVERT: p 88 MET cc_start: 0.9601 (tmm) cc_final: 0.9365 (tmm) REVERT: p 90 MET cc_start: 0.9485 (mmm) cc_final: 0.8815 (mmm) REVERT: p 137 VAL cc_start: 0.9297 (m) cc_final: 0.8908 (m) REVERT: p 146 MET cc_start: 0.9439 (mtm) cc_final: 0.9116 (mtp) REVERT: p 151 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8131 (mm-30) REVERT: p 171 MET cc_start: 0.9656 (mmm) cc_final: 0.9093 (mmp) REVERT: q 1 MET cc_start: 0.8874 (tpt) cc_final: 0.8539 (tmm) REVERT: q 40 GLU cc_start: 0.9299 (mm-30) cc_final: 0.8439 (tm-30) REVERT: q 118 MET cc_start: 0.9560 (mtp) cc_final: 0.9088 (mmm) REVERT: q 124 LEU cc_start: 0.9172 (tp) cc_final: 0.8771 (tp) REVERT: r 54 PHE cc_start: 0.9071 (t80) cc_final: 0.8743 (t80) REVERT: r 67 GLU cc_start: 0.9526 (tm-30) cc_final: 0.9065 (tp30) REVERT: r 97 MET cc_start: 0.9035 (ttt) cc_final: 0.8702 (tmm) REVERT: r 100 MET cc_start: 0.8908 (mtm) cc_final: 0.8514 (mtt) REVERT: r 102 CYS cc_start: 0.9165 (m) cc_final: 0.7964 (p) REVERT: r 111 LEU cc_start: 0.8733 (tp) cc_final: 0.8511 (tp) REVERT: r 175 ASN cc_start: 0.9045 (m-40) cc_final: 0.7663 (p0) REVERT: s 69 GLU cc_start: 0.8907 (mt-10) cc_final: 0.8655 (mt-10) REVERT: s 96 LEU cc_start: 0.9300 (mt) cc_final: 0.9060 (mt) REVERT: s 144 MET cc_start: 0.8660 (mtt) cc_final: 0.8166 (mpp) REVERT: s 150 ASP cc_start: 0.8615 (m-30) cc_final: 0.8371 (m-30) REVERT: t 1 THR cc_start: 0.8335 (m) cc_final: 0.7896 (p) REVERT: t 5 MET cc_start: 0.8968 (mmt) cc_final: 0.8704 (mmm) REVERT: t 50 MET cc_start: 0.8495 (ppp) cc_final: 0.7933 (ppp) REVERT: t 67 LEU cc_start: 0.9502 (mm) cc_final: 0.9216 (pp) REVERT: t 96 MET cc_start: 0.9681 (mmp) cc_final: 0.9172 (mmt) REVERT: t 112 ILE cc_start: 0.8746 (mt) cc_final: 0.8515 (mm) REVERT: t 127 MET cc_start: 0.7786 (ttp) cc_final: 0.6507 (ttm) REVERT: t 160 LEU cc_start: 0.9426 (mt) cc_final: 0.9182 (tp) outliers start: 12 outliers final: 6 residues processed: 1314 average time/residue: 0.8988 time to fit residues: 2026.3099 Evaluate side-chains 889 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 882 time to evaluate : 9.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 640 optimal weight: 3.9990 chunk 357 optimal weight: 0.0050 chunk 959 optimal weight: 7.9990 chunk 785 optimal weight: 8.9990 chunk 318 optimal weight: 20.0000 chunk 1155 optimal weight: 9.9990 chunk 1248 optimal weight: 10.0000 chunk 1028 optimal weight: 20.0000 chunk 1145 optimal weight: 30.0000 chunk 393 optimal weight: 40.0000 chunk 926 optimal weight: 0.0470 overall best weight: 4.2098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 236 HIS W 422 ASN Y 280 GLN ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 9 GLN ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 44 HIS ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN ** f 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 715 HIS ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 868 HIS B 241 ASN ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 190 GLN E 254 GLN H 148 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 GLN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 ASN ** N 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 GLN Q 87 ASN ** Q 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 151 ASN T 61 GLN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 GLN ** h 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** i 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 101 ASN m 147 GLN n 28 ASN ** p 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 GLN ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7694 moved from start: 0.3251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 101867 Z= 0.245 Angle : 0.699 14.787 137834 Z= 0.362 Chirality : 0.044 0.301 15664 Planarity : 0.005 0.101 17841 Dihedral : 6.999 128.676 14186 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 18.05 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.56 % Favored : 91.31 % Rotamer: Outliers : 0.08 % Allowed : 4.14 % Favored : 95.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.07), residues: 12785 helix: -0.79 (0.07), residues: 5634 sheet: -0.95 (0.12), residues: 1820 loop : -2.52 (0.08), residues: 5331 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP W 317 HIS 0.013 0.001 HIS C 90 PHE 0.033 0.002 PHE U 375 TYR 0.032 0.002 TYR a 238 ARG 0.010 0.001 ARG f 785 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1131 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1122 time to evaluate : 9.356 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 185 MET cc_start: 0.7916 (mmp) cc_final: 0.7658 (mmm) REVERT: U 459 ASP cc_start: 0.9010 (m-30) cc_final: 0.8629 (p0) REVERT: U 654 MET cc_start: 0.9361 (mmp) cc_final: 0.9100 (mmm) REVERT: U 885 MET cc_start: 0.8606 (mtt) cc_final: 0.8084 (ttp) REVERT: V 309 MET cc_start: 0.9456 (mmt) cc_final: 0.9255 (mmm) REVERT: V 398 LEU cc_start: 0.8950 (mm) cc_final: 0.8701 (mm) REVERT: V 429 ASP cc_start: 0.6373 (m-30) cc_final: 0.6118 (m-30) REVERT: V 489 MET cc_start: 0.9337 (mmp) cc_final: 0.9109 (mmm) REVERT: W 182 ARG cc_start: 0.2923 (tpt170) cc_final: 0.2607 (mtt180) REVERT: Y 155 ASP cc_start: 0.9493 (m-30) cc_final: 0.9201 (p0) REVERT: Y 214 MET cc_start: 0.8633 (ptm) cc_final: 0.8280 (tpt) REVERT: Y 228 MET cc_start: 0.8263 (mtm) cc_final: 0.8063 (mtm) REVERT: Y 282 MET cc_start: 0.9475 (mtp) cc_final: 0.8989 (mtp) REVERT: Y 389 MET cc_start: 0.6747 (mpp) cc_final: 0.6526 (mpp) REVERT: Z 48 LEU cc_start: 0.8776 (tp) cc_final: 0.8378 (tp) REVERT: Z 112 MET cc_start: 0.8848 (tmm) cc_final: 0.8538 (ppp) REVERT: Z 173 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8643 (pt0) REVERT: Z 243 GLN cc_start: 0.8309 (tp40) cc_final: 0.7852 (tp40) REVERT: Z 245 PHE cc_start: 0.8038 (m-80) cc_final: 0.7816 (m-80) REVERT: Z 287 LYS cc_start: 0.7917 (tmtt) cc_final: 0.7650 (ptpp) REVERT: a 22 TRP cc_start: 0.7042 (m100) cc_final: 0.6297 (m100) REVERT: a 123 LEU cc_start: 0.8835 (mm) cc_final: 0.8533 (pp) REVERT: a 138 VAL cc_start: 0.6937 (t) cc_final: 0.6555 (t) REVERT: a 154 ARG cc_start: 0.9129 (mmp-170) cc_final: 0.8399 (ttp-170) REVERT: a 280 MET cc_start: 0.7837 (mpp) cc_final: 0.6983 (ptp) REVERT: c 57 MET cc_start: 0.9613 (mtm) cc_final: 0.9346 (mtp) REVERT: c 133 PHE cc_start: 0.8663 (t80) cc_final: 0.7923 (t80) REVERT: c 167 MET cc_start: 0.6817 (tpp) cc_final: 0.6474 (tpp) REVERT: c 292 MET cc_start: 0.9708 (mmp) cc_final: 0.9396 (mmp) REVERT: d 75 MET cc_start: 0.7413 (tpp) cc_final: 0.7016 (tpp) REVERT: d 208 ASP cc_start: 0.8743 (t0) cc_final: 0.8441 (m-30) REVERT: f 131 MET cc_start: 0.7269 (mmp) cc_final: 0.5926 (mmt) REVERT: f 271 MET cc_start: 0.5417 (mmp) cc_final: 0.4942 (tmm) REVERT: f 340 MET cc_start: 0.5034 (mmt) cc_final: 0.4555 (pmm) REVERT: f 423 ASP cc_start: 0.3722 (p0) cc_final: 0.2598 (t70) REVERT: f 543 MET cc_start: 0.4680 (ptt) cc_final: 0.2871 (tmm) REVERT: A 256 MET cc_start: 0.9362 (mtp) cc_final: 0.9093 (mtp) REVERT: A 292 ASP cc_start: 0.8577 (m-30) cc_final: 0.8132 (t0) REVERT: A 332 MET cc_start: 0.9138 (mmm) cc_final: 0.8812 (mmm) REVERT: A 384 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9390 (mt-10) REVERT: B 164 MET cc_start: 0.6372 (mtm) cc_final: 0.5928 (mpp) REVERT: B 255 LEU cc_start: 0.8931 (mm) cc_final: 0.8675 (mm) REVERT: B 285 ASP cc_start: 0.9388 (t0) cc_final: 0.9156 (p0) REVERT: B 309 MET cc_start: 0.9654 (mtp) cc_final: 0.9367 (mmm) REVERT: B 405 MET cc_start: 0.8929 (mmm) cc_final: 0.8631 (mmm) REVERT: B 412 MET cc_start: 0.7988 (mmt) cc_final: 0.7433 (mmm) REVERT: C 63 LEU cc_start: 0.7343 (tt) cc_final: 0.6984 (mp) REVERT: C 248 MET cc_start: 0.7524 (mtm) cc_final: 0.5431 (ptp) REVERT: C 273 MET cc_start: 0.9141 (ttt) cc_final: 0.8350 (ttm) REVERT: C 288 ASN cc_start: 0.9555 (m-40) cc_final: 0.8909 (t0) REVERT: C 292 ILE cc_start: 0.8422 (mt) cc_final: 0.7763 (tp) REVERT: C 293 MET cc_start: 0.8515 (ttt) cc_final: 0.7747 (ttt) REVERT: C 368 MET cc_start: 0.9646 (mmp) cc_final: 0.8966 (tmm) REVERT: D 153 MET cc_start: 0.8005 (tpp) cc_final: 0.7660 (tpp) REVERT: D 235 PHE cc_start: 0.8808 (m-80) cc_final: 0.8526 (m-80) REVERT: D 246 MET cc_start: 0.9534 (mtm) cc_final: 0.9325 (mtm) REVERT: D 291 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8549 (tp30) REVERT: D 352 MET cc_start: 0.7410 (mmp) cc_final: 0.7209 (mmp) REVERT: D 413 GLU cc_start: 0.8239 (tp30) cc_final: 0.7581 (tt0) REVERT: E 102 MET cc_start: 0.8628 (mtm) cc_final: 0.8215 (pmm) REVERT: E 108 MET cc_start: 0.8835 (mmp) cc_final: 0.8488 (mmm) REVERT: E 122 MET cc_start: 0.9499 (ttm) cc_final: 0.9016 (tpp) REVERT: E 232 MET cc_start: 0.9233 (tpt) cc_final: 0.8567 (tpp) REVERT: E 236 ASP cc_start: 0.9137 (m-30) cc_final: 0.8793 (p0) REVERT: E 258 MET cc_start: 0.9217 (mtm) cc_final: 0.8919 (mtm) REVERT: E 286 ASP cc_start: 0.9133 (t0) cc_final: 0.8832 (t0) REVERT: F 248 PHE cc_start: 0.8886 (t80) cc_final: 0.8661 (t80) REVERT: F 291 ILE cc_start: 0.9580 (pt) cc_final: 0.9239 (mt) REVERT: F 310 MET cc_start: 0.9260 (tmm) cc_final: 0.8981 (tmm) REVERT: F 366 MET cc_start: 0.9644 (ttm) cc_final: 0.8917 (tpt) REVERT: F 396 CYS cc_start: 0.9556 (m) cc_final: 0.9328 (m) REVERT: G 39 SER cc_start: 0.9144 (p) cc_final: 0.8697 (m) REVERT: G 125 TYR cc_start: 0.9088 (m-80) cc_final: 0.8363 (m-80) REVERT: G 131 MET cc_start: 0.8853 (mpp) cc_final: 0.8498 (mpp) REVERT: G 224 ASN cc_start: 0.8856 (t0) cc_final: 0.8410 (p0) REVERT: H 79 MET cc_start: 0.7816 (ptp) cc_final: 0.7507 (pmm) REVERT: I 35 LEU cc_start: 0.9692 (pp) cc_final: 0.9334 (tt) REVERT: I 69 ASN cc_start: 0.9174 (t0) cc_final: 0.8908 (t0) REVERT: I 174 MET cc_start: 0.9460 (ttp) cc_final: 0.8957 (ppp) REVERT: K 29 GLU cc_start: 0.9173 (mt-10) cc_final: 0.8744 (mt-10) REVERT: K 66 LYS cc_start: 0.8830 (mmtm) cc_final: 0.8101 (mmmt) REVERT: K 189 MET cc_start: 0.8393 (mmm) cc_final: 0.8097 (mmm) REVERT: K 228 MET cc_start: 0.8296 (pmm) cc_final: 0.8066 (pmm) REVERT: L 88 MET cc_start: 0.9306 (tpp) cc_final: 0.9059 (tpp) REVERT: L 140 MET cc_start: 0.9179 (mtp) cc_final: 0.8653 (mpp) REVERT: M 66 LEU cc_start: 0.8992 (tt) cc_final: 0.8646 (mm) REVERT: N 34 LEU cc_start: 0.9499 (pt) cc_final: 0.9066 (pp) REVERT: O 29 LYS cc_start: 0.8346 (mttt) cc_final: 0.7939 (tptt) REVERT: O 54 MET cc_start: 0.9531 (mmp) cc_final: 0.9215 (mmp) REVERT: O 146 MET cc_start: 0.9255 (mtm) cc_final: 0.8721 (ptp) REVERT: P 12 MET cc_start: 0.8614 (mtp) cc_final: 0.7857 (mtt) REVERT: P 61 GLN cc_start: 0.9351 (tp-100) cc_final: 0.8930 (tp-100) REVERT: P 96 TYR cc_start: 0.8452 (t80) cc_final: 0.7965 (t80) REVERT: P 106 GLU cc_start: 0.8322 (mt-10) cc_final: 0.7753 (mt-10) REVERT: P 144 GLU cc_start: 0.8852 (mp0) cc_final: 0.8447 (mp0) REVERT: P 171 MET cc_start: 0.9122 (tpp) cc_final: 0.8863 (tpp) REVERT: Q 35 MET cc_start: 0.9137 (tpp) cc_final: 0.8866 (tmm) REVERT: Q 44 LEU cc_start: 0.9540 (tp) cc_final: 0.9298 (tp) REVERT: Q 61 GLN cc_start: 0.9657 (tt0) cc_final: 0.9451 (tm-30) REVERT: Q 158 GLU cc_start: 0.9587 (pt0) cc_final: 0.9013 (pp20) REVERT: Q 165 GLU cc_start: 0.9407 (mm-30) cc_final: 0.9205 (mm-30) REVERT: R 67 GLU cc_start: 0.9724 (tm-30) cc_final: 0.9422 (tp30) REVERT: R 72 GLU cc_start: 0.8212 (pm20) cc_final: 0.7970 (pm20) REVERT: R 86 MET cc_start: 0.9312 (mmm) cc_final: 0.8743 (tpp) REVERT: R 97 MET cc_start: 0.8868 (ttt) cc_final: 0.8388 (tmm) REVERT: R 102 CYS cc_start: 0.9367 (m) cc_final: 0.9109 (t) REVERT: R 160 ILE cc_start: 0.9483 (mm) cc_final: 0.9227 (tt) REVERT: S 52 ILE cc_start: 0.9553 (pt) cc_final: 0.9308 (mm) REVERT: S 69 GLU cc_start: 0.9293 (mt-10) cc_final: 0.8788 (mm-30) REVERT: S 97 TYR cc_start: 0.9259 (t80) cc_final: 0.8975 (t80) REVERT: S 127 VAL cc_start: 0.8920 (t) cc_final: 0.8654 (t) REVERT: S 151 ASN cc_start: 0.9583 (t0) cc_final: 0.9217 (t0) REVERT: S 172 MET cc_start: 0.9638 (mmm) cc_final: 0.9282 (mmm) REVERT: T 5 MET cc_start: 0.8003 (mmt) cc_final: 0.7651 (tpp) REVERT: T 26 MET cc_start: 0.8444 (ttm) cc_final: 0.8043 (ttt) REVERT: T 94 ARG cc_start: 0.9167 (mmp80) cc_final: 0.8934 (mmp80) REVERT: g 83 MET cc_start: 0.9512 (tpt) cc_final: 0.9306 (tpt) REVERT: g 96 TYR cc_start: 0.9574 (t80) cc_final: 0.9366 (t80) REVERT: g 125 TYR cc_start: 0.9085 (m-80) cc_final: 0.8080 (m-80) REVERT: g 227 PHE cc_start: 0.7560 (t80) cc_final: 0.7340 (t80) REVERT: h 7 SER cc_start: 0.7895 (m) cc_final: 0.7614 (p) REVERT: h 118 MET cc_start: 0.9411 (mtp) cc_final: 0.9116 (mtp) REVERT: i 25 MET cc_start: 0.9408 (mtm) cc_final: 0.9108 (mmt) REVERT: i 70 GLU cc_start: 0.9226 (mp0) cc_final: 0.8908 (pm20) REVERT: i 89 GLU cc_start: 0.9594 (tp30) cc_final: 0.9241 (tp30) REVERT: i 99 LEU cc_start: 0.9689 (tp) cc_final: 0.9481 (pp) REVERT: j 56 GLU cc_start: 0.8518 (pm20) cc_final: 0.7984 (mm-30) REVERT: j 61 LYS cc_start: 0.8979 (mtmt) cc_final: 0.8734 (mttt) REVERT: j 125 ARG cc_start: 0.8892 (ptt180) cc_final: 0.8666 (ptt90) REVERT: k 101 PHE cc_start: 0.9585 (t80) cc_final: 0.9166 (t80) REVERT: l 26 MET cc_start: 0.9102 (mmt) cc_final: 0.8611 (mmm) REVERT: l 180 MET cc_start: 0.8066 (pmm) cc_final: 0.7712 (pmm) REVERT: l 181 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8487 (mp0) REVERT: m 27 MET cc_start: 0.9342 (mtt) cc_final: 0.8777 (mmt) REVERT: n 4 MET cc_start: 0.9092 (tmm) cc_final: 0.8765 (tmm) REVERT: n 116 MET cc_start: 0.9082 (mpp) cc_final: 0.8773 (mpp) REVERT: o 22 GLU cc_start: 0.8919 (tp30) cc_final: 0.8717 (tt0) REVERT: o 64 GLU cc_start: 0.8956 (tm-30) cc_final: 0.8631 (tm-30) REVERT: o 72 ARG cc_start: 0.8628 (mpp80) cc_final: 0.7928 (mpp80) REVERT: o 84 LYS cc_start: 0.8768 (pttp) cc_final: 0.8084 (pttp) REVERT: o 124 TYR cc_start: 0.8760 (p90) cc_final: 0.8423 (p90) REVERT: p 12 MET cc_start: 0.9260 (ttm) cc_final: 0.8859 (tpt) REVERT: p 14 MET cc_start: 0.9309 (ttp) cc_final: 0.8847 (tmm) REVERT: p 40 GLN cc_start: 0.8130 (pm20) cc_final: 0.7826 (pm20) REVERT: p 146 MET cc_start: 0.9552 (mtm) cc_final: 0.9180 (mtp) REVERT: p 171 MET cc_start: 0.9649 (mmm) cc_final: 0.9107 (mmp) REVERT: q 1 MET cc_start: 0.8902 (tpt) cc_final: 0.8669 (tmm) REVERT: q 40 GLU cc_start: 0.9385 (mm-30) cc_final: 0.8482 (tm-30) REVERT: q 101 ASN cc_start: 0.9293 (p0) cc_final: 0.8850 (p0) REVERT: q 118 MET cc_start: 0.9689 (mtp) cc_final: 0.9175 (tpp) REVERT: q 124 LEU cc_start: 0.9267 (tp) cc_final: 0.8941 (tp) REVERT: r 54 PHE cc_start: 0.9118 (t80) cc_final: 0.8829 (t80) REVERT: r 67 GLU cc_start: 0.9509 (tm-30) cc_final: 0.9130 (tp30) REVERT: r 97 MET cc_start: 0.8940 (ttt) cc_final: 0.8643 (tmm) REVERT: r 100 MET cc_start: 0.9040 (mtm) cc_final: 0.8746 (mtt) REVERT: r 102 CYS cc_start: 0.9190 (m) cc_final: 0.8007 (p) REVERT: r 111 LEU cc_start: 0.8488 (tp) cc_final: 0.8275 (tp) REVERT: r 160 ILE cc_start: 0.9539 (mm) cc_final: 0.9328 (tt) REVERT: r 175 ASN cc_start: 0.9065 (m-40) cc_final: 0.8649 (m110) REVERT: s 69 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8925 (mt-10) REVERT: s 144 MET cc_start: 0.8476 (mtt) cc_final: 0.8106 (mpp) REVERT: s 150 ASP cc_start: 0.8562 (m-30) cc_final: 0.8311 (m-30) REVERT: t 1 THR cc_start: 0.7961 (m) cc_final: 0.7486 (p) REVERT: t 5 MET cc_start: 0.8820 (mmt) cc_final: 0.8545 (mmm) REVERT: t 26 MET cc_start: 0.8228 (ttm) cc_final: 0.7583 (ttt) REVERT: t 43 MET cc_start: 0.7851 (tmm) cc_final: 0.6634 (tmm) REVERT: t 50 MET cc_start: 0.8613 (ppp) cc_final: 0.8303 (tmm) REVERT: t 96 MET cc_start: 0.9703 (mmp) cc_final: 0.9253 (mmt) REVERT: t 127 MET cc_start: 0.7781 (ttp) cc_final: 0.6636 (ttm) REVERT: t 160 LEU cc_start: 0.9432 (mt) cc_final: 0.9203 (tp) REVERT: t 173 MET cc_start: 0.9548 (mmt) cc_final: 0.9248 (mmt) REVERT: t 184 TYR cc_start: 0.8244 (t80) cc_final: 0.7385 (t80) outliers start: 9 outliers final: 5 residues processed: 1129 average time/residue: 0.8883 time to fit residues: 1735.3450 Evaluate side-chains 827 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 822 time to evaluate : 9.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 1141 optimal weight: 2.9990 chunk 868 optimal weight: 8.9990 chunk 599 optimal weight: 8.9990 chunk 127 optimal weight: 3.9990 chunk 551 optimal weight: 20.0000 chunk 775 optimal weight: 8.9990 chunk 1159 optimal weight: 9.9990 chunk 1227 optimal weight: 3.9990 chunk 605 optimal weight: 7.9990 chunk 1098 optimal weight: 3.9990 chunk 330 optimal weight: 8.9990 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 421 GLN ** U 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 400 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 142 ASN c 128 ASN ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 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 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 614 HIS f 650 GLN ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 ASN ** N 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 168 GLN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 12 HIS ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** i 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 65 GLN q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 79 ASN ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.3818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 101867 Z= 0.241 Angle : 0.688 13.649 137834 Z= 0.356 Chirality : 0.044 0.394 15664 Planarity : 0.005 0.100 17841 Dihedral : 6.786 121.981 14186 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 18.63 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.46 % Favored : 91.40 % Rotamer: Outliers : 0.08 % Allowed : 3.59 % Favored : 96.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.92 (0.07), residues: 12785 helix: -0.41 (0.07), residues: 5698 sheet: -0.71 (0.12), residues: 1822 loop : -2.43 (0.08), residues: 5265 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP j 156 HIS 0.018 0.001 HIS C 90 PHE 0.027 0.002 PHE E 267 TYR 0.029 0.002 TYR a 238 ARG 0.010 0.001 ARG f 785 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1064 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1056 time to evaluate : 9.474 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 185 MET cc_start: 0.7953 (mmp) cc_final: 0.7682 (mmm) REVERT: U 459 ASP cc_start: 0.8960 (m-30) cc_final: 0.8566 (p0) REVERT: U 654 MET cc_start: 0.9272 (mmp) cc_final: 0.8900 (mmm) REVERT: U 885 MET cc_start: 0.8667 (mtt) cc_final: 0.8132 (ttp) REVERT: V 398 LEU cc_start: 0.9075 (mm) cc_final: 0.8849 (mm) REVERT: V 429 ASP cc_start: 0.6578 (m-30) cc_final: 0.6285 (m-30) REVERT: V 489 MET cc_start: 0.9289 (mmp) cc_final: 0.8996 (mmm) REVERT: W 182 ARG cc_start: 0.2309 (tpt170) cc_final: 0.2024 (mtt180) REVERT: W 290 ILE cc_start: 0.5924 (tt) cc_final: 0.5720 (tt) REVERT: W 375 MET cc_start: 0.5315 (tpp) cc_final: 0.4711 (tpp) REVERT: X 407 MET cc_start: 0.8379 (mmm) cc_final: 0.7588 (mmm) REVERT: X 410 VAL cc_start: 0.9269 (t) cc_final: 0.9055 (t) REVERT: Y 50 MET cc_start: 0.7857 (mmp) cc_final: 0.7491 (mmm) REVERT: Y 155 ASP cc_start: 0.9479 (m-30) cc_final: 0.9161 (p0) REVERT: Y 214 MET cc_start: 0.8702 (ptm) cc_final: 0.8353 (tpt) REVERT: Y 282 MET cc_start: 0.9429 (mtp) cc_final: 0.8889 (mtm) REVERT: Y 292 TYR cc_start: 0.8649 (p90) cc_final: 0.8364 (p90) REVERT: Z 173 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8603 (pt0) REVERT: Z 243 GLN cc_start: 0.8256 (tp40) cc_final: 0.8040 (tp40) REVERT: Z 245 PHE cc_start: 0.8079 (m-80) cc_final: 0.7684 (m-80) REVERT: a 22 TRP cc_start: 0.7227 (m100) cc_final: 0.6688 (m100) REVERT: a 138 VAL cc_start: 0.6827 (t) cc_final: 0.6179 (t) REVERT: a 154 ARG cc_start: 0.8978 (mmp-170) cc_final: 0.8392 (ttt180) REVERT: a 280 MET cc_start: 0.7803 (mpp) cc_final: 0.7262 (ptp) REVERT: c 57 MET cc_start: 0.9687 (mtm) cc_final: 0.9424 (mtp) REVERT: c 95 MET cc_start: 0.8400 (tmm) cc_final: 0.8188 (tmm) REVERT: c 133 PHE cc_start: 0.8707 (t80) cc_final: 0.8047 (t80) REVERT: c 158 ASP cc_start: 0.8302 (t0) cc_final: 0.8086 (t0) REVERT: c 167 MET cc_start: 0.6806 (tpp) cc_final: 0.6432 (tpp) REVERT: c 216 MET cc_start: 0.9259 (ptm) cc_final: 0.8781 (ptt) REVERT: c 292 MET cc_start: 0.9713 (mmp) cc_final: 0.9367 (mmm) REVERT: d 75 MET cc_start: 0.7467 (tpp) cc_final: 0.7031 (tpp) REVERT: d 208 ASP cc_start: 0.8694 (t0) cc_final: 0.8454 (m-30) REVERT: f 131 MET cc_start: 0.7150 (mmp) cc_final: 0.6285 (mmt) REVERT: f 271 MET cc_start: 0.5598 (mmp) cc_final: 0.4582 (tmm) REVERT: f 340 MET cc_start: 0.5250 (mmt) cc_final: 0.4592 (pmm) REVERT: f 423 ASP cc_start: 0.3800 (p0) cc_final: 0.3508 (t70) REVERT: f 543 MET cc_start: 0.4771 (ptt) cc_final: 0.2903 (tmm) REVERT: f 761 MET cc_start: 0.7445 (tmm) cc_final: 0.7057 (tmm) REVERT: A 164 MET cc_start: 0.8610 (ptm) cc_final: 0.8306 (ttp) REVERT: A 256 MET cc_start: 0.9424 (mtp) cc_final: 0.9159 (mtp) REVERT: A 292 ASP cc_start: 0.8617 (m-30) cc_final: 0.8106 (t0) REVERT: A 332 MET cc_start: 0.9129 (mmm) cc_final: 0.8762 (mmm) REVERT: B 74 MET cc_start: 0.3368 (tpp) cc_final: 0.3008 (tpt) REVERT: B 164 MET cc_start: 0.6961 (mtm) cc_final: 0.6555 (mpp) REVERT: B 255 LEU cc_start: 0.9083 (mm) cc_final: 0.8835 (mm) REVERT: B 285 ASP cc_start: 0.9425 (t0) cc_final: 0.9100 (p0) REVERT: B 309 MET cc_start: 0.9679 (mtp) cc_final: 0.9299 (mmm) REVERT: B 405 MET cc_start: 0.8917 (mmm) cc_final: 0.8628 (mmm) REVERT: C 63 LEU cc_start: 0.7396 (tt) cc_final: 0.6989 (mp) REVERT: C 80 MET cc_start: 0.7571 (pmm) cc_final: 0.7347 (pmm) REVERT: C 248 MET cc_start: 0.7444 (mtm) cc_final: 0.5348 (ptp) REVERT: C 273 MET cc_start: 0.9165 (ttt) cc_final: 0.8392 (ttm) REVERT: C 288 ASN cc_start: 0.9520 (m-40) cc_final: 0.8849 (t0) REVERT: C 292 ILE cc_start: 0.8469 (mt) cc_final: 0.7813 (tp) REVERT: C 293 MET cc_start: 0.8480 (ttt) cc_final: 0.7652 (ttt) REVERT: C 360 LYS cc_start: 0.9299 (ptmm) cc_final: 0.9062 (mmtt) REVERT: C 368 MET cc_start: 0.9646 (mmp) cc_final: 0.9397 (mmm) REVERT: C 391 MET cc_start: 0.5684 (mtp) cc_final: 0.5204 (mmt) REVERT: D 153 MET cc_start: 0.8146 (tpp) cc_final: 0.7898 (tpp) REVERT: D 235 PHE cc_start: 0.8790 (m-80) cc_final: 0.8561 (m-80) REVERT: D 246 MET cc_start: 0.9556 (mtm) cc_final: 0.9249 (mtm) REVERT: D 291 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8426 (tp30) REVERT: D 384 MET cc_start: 0.9168 (mtm) cc_final: 0.8649 (ptm) REVERT: D 413 GLU cc_start: 0.8252 (tp30) cc_final: 0.7641 (tt0) REVERT: E 108 MET cc_start: 0.8860 (mmp) cc_final: 0.8507 (mmm) REVERT: E 122 MET cc_start: 0.9535 (ttm) cc_final: 0.9022 (tpp) REVERT: E 232 MET cc_start: 0.9290 (tpt) cc_final: 0.8705 (tpp) REVERT: E 236 ASP cc_start: 0.9124 (m-30) cc_final: 0.8908 (p0) REVERT: E 258 MET cc_start: 0.9238 (mtm) cc_final: 0.8989 (mtm) REVERT: F 198 LEU cc_start: 0.9595 (tp) cc_final: 0.9379 (pp) REVERT: F 291 ILE cc_start: 0.9604 (pt) cc_final: 0.9287 (mt) REVERT: F 366 MET cc_start: 0.9640 (ttm) cc_final: 0.9060 (tpt) REVERT: F 396 CYS cc_start: 0.9502 (m) cc_final: 0.9291 (m) REVERT: G 39 SER cc_start: 0.9138 (p) cc_final: 0.8734 (m) REVERT: G 125 TYR cc_start: 0.9166 (m-80) cc_final: 0.8539 (m-80) REVERT: G 131 MET cc_start: 0.8989 (mpp) cc_final: 0.8490 (mpp) REVERT: G 224 ASN cc_start: 0.9019 (t0) cc_final: 0.8569 (p0) REVERT: H 110 LEU cc_start: 0.9819 (tt) cc_final: 0.9609 (pp) REVERT: I 35 LEU cc_start: 0.9643 (pp) cc_final: 0.9331 (tt) REVERT: I 60 PHE cc_start: 0.8336 (m-80) cc_final: 0.7988 (m-80) REVERT: I 69 ASN cc_start: 0.9097 (t0) cc_final: 0.8833 (t0) REVERT: I 137 ILE cc_start: 0.9302 (pt) cc_final: 0.8765 (pt) REVERT: I 167 ASN cc_start: 0.8001 (m-40) cc_final: 0.7801 (m-40) REVERT: I 174 MET cc_start: 0.9519 (ttp) cc_final: 0.9002 (ptm) REVERT: J 65 LEU cc_start: 0.9127 (mp) cc_final: 0.8916 (mp) REVERT: K 29 GLU cc_start: 0.9279 (mt-10) cc_final: 0.8953 (mt-10) REVERT: K 228 MET cc_start: 0.8212 (pmm) cc_final: 0.7942 (pmm) REVERT: M 66 LEU cc_start: 0.8980 (tt) cc_final: 0.8719 (mm) REVERT: M 98 PHE cc_start: 0.9227 (t80) cc_final: 0.8878 (t80) REVERT: N 34 LEU cc_start: 0.9492 (pt) cc_final: 0.9004 (pp) REVERT: N 119 MET cc_start: 0.8061 (ptp) cc_final: 0.6609 (mtt) REVERT: O 29 LYS cc_start: 0.8351 (mttt) cc_final: 0.7953 (tptt) REVERT: O 64 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8927 (tm-30) REVERT: O 135 MET cc_start: 0.8912 (tpt) cc_final: 0.8706 (tpp) REVERT: O 146 MET cc_start: 0.9094 (mtm) cc_final: 0.8689 (ptp) REVERT: O 150 GLU cc_start: 0.9341 (mp0) cc_final: 0.8940 (mp0) REVERT: P 12 MET cc_start: 0.8302 (mtp) cc_final: 0.8100 (mtm) REVERT: P 61 GLN cc_start: 0.9339 (tp-100) cc_final: 0.8752 (tp-100) REVERT: P 94 LEU cc_start: 0.9668 (tt) cc_final: 0.9466 (mt) REVERT: P 96 TYR cc_start: 0.8574 (t80) cc_final: 0.7992 (t80) REVERT: P 106 GLU cc_start: 0.8308 (mt-10) cc_final: 0.7784 (mt-10) REVERT: P 144 GLU cc_start: 0.9028 (mp0) cc_final: 0.8559 (mp0) REVERT: P 171 MET cc_start: 0.9142 (tpp) cc_final: 0.8883 (tpp) REVERT: P 204 MET cc_start: 0.8779 (mmp) cc_final: 0.8335 (mmm) REVERT: Q 38 MET cc_start: 0.8388 (mmp) cc_final: 0.8086 (mmm) REVERT: Q 44 LEU cc_start: 0.9574 (tp) cc_final: 0.9321 (tp) REVERT: R 67 GLU cc_start: 0.9734 (tm-30) cc_final: 0.9220 (tp30) REVERT: R 86 MET cc_start: 0.9382 (mmm) cc_final: 0.8783 (tpp) REVERT: R 97 MET cc_start: 0.8788 (ttt) cc_final: 0.8481 (tmm) REVERT: R 160 ILE cc_start: 0.9548 (mm) cc_final: 0.9307 (tt) REVERT: S 69 GLU cc_start: 0.9309 (mt-10) cc_final: 0.8657 (tm-30) REVERT: S 80 ASN cc_start: 0.8999 (m-40) cc_final: 0.8750 (t0) REVERT: S 97 TYR cc_start: 0.9246 (t80) cc_final: 0.9007 (t80) REVERT: S 151 ASN cc_start: 0.9666 (t0) cc_final: 0.9389 (t0) REVERT: S 172 MET cc_start: 0.9611 (mmm) cc_final: 0.9234 (mmm) REVERT: T 5 MET cc_start: 0.7942 (mmt) cc_final: 0.7576 (tpp) REVERT: T 22 ILE cc_start: 0.9709 (pt) cc_final: 0.9335 (pt) REVERT: T 26 MET cc_start: 0.8635 (ttm) cc_final: 0.8239 (ttt) REVERT: T 50 MET cc_start: 0.8663 (ppp) cc_final: 0.8152 (ppp) REVERT: T 173 MET cc_start: 0.9468 (tpp) cc_final: 0.8926 (ttm) REVERT: g 83 MET cc_start: 0.9561 (tpt) cc_final: 0.9244 (tpt) REVERT: h 7 SER cc_start: 0.8260 (m) cc_final: 0.7781 (p) REVERT: h 118 MET cc_start: 0.9400 (mtp) cc_final: 0.9139 (mtp) REVERT: i 70 GLU cc_start: 0.9310 (mp0) cc_final: 0.8986 (pm20) REVERT: i 89 GLU cc_start: 0.9573 (tp30) cc_final: 0.9372 (tp30) REVERT: j 56 GLU cc_start: 0.8563 (pm20) cc_final: 0.8016 (mm-30) REVERT: j 61 LYS cc_start: 0.8929 (mtmt) cc_final: 0.8616 (mttt) REVERT: k 29 GLU cc_start: 0.9235 (OUTLIER) cc_final: 0.8754 (tm-30) REVERT: l 26 MET cc_start: 0.9073 (mmt) cc_final: 0.8568 (mmm) REVERT: m 27 MET cc_start: 0.9377 (mtt) cc_final: 0.8859 (mmt) REVERT: n 4 MET cc_start: 0.9064 (tmm) cc_final: 0.8243 (tmm) REVERT: n 116 MET cc_start: 0.9088 (mpp) cc_final: 0.8764 (mpp) REVERT: o 64 GLU cc_start: 0.8981 (tm-30) cc_final: 0.8645 (tm-30) REVERT: o 84 LYS cc_start: 0.8786 (pttp) cc_final: 0.8114 (pttp) REVERT: o 124 TYR cc_start: 0.8714 (p90) cc_final: 0.7812 (p90) REVERT: o 143 ARG cc_start: 0.9370 (mtp-110) cc_final: 0.8844 (ttp-110) REVERT: p 12 MET cc_start: 0.9341 (ttm) cc_final: 0.8919 (tpt) REVERT: p 14 MET cc_start: 0.9291 (ttp) cc_final: 0.8808 (tmm) REVERT: p 146 MET cc_start: 0.9598 (mtm) cc_final: 0.9175 (mtp) REVERT: p 171 MET cc_start: 0.9677 (mmm) cc_final: 0.9121 (mmp) REVERT: q 1 MET cc_start: 0.8893 (tpt) cc_final: 0.8636 (tmm) REVERT: q 38 MET cc_start: 0.9373 (mpp) cc_final: 0.8787 (mpp) REVERT: q 40 GLU cc_start: 0.9337 (mm-30) cc_final: 0.8554 (tm-30) REVERT: q 101 ASN cc_start: 0.9367 (p0) cc_final: 0.8933 (p0) REVERT: q 118 MET cc_start: 0.9788 (mtp) cc_final: 0.9274 (mmt) REVERT: q 124 LEU cc_start: 0.9497 (tp) cc_final: 0.9191 (tp) REVERT: r 54 PHE cc_start: 0.9114 (t80) cc_final: 0.8899 (t80) REVERT: r 67 GLU cc_start: 0.9496 (tm-30) cc_final: 0.9104 (tp30) REVERT: r 97 MET cc_start: 0.8907 (ttt) cc_final: 0.8437 (ppp) REVERT: r 175 ASN cc_start: 0.9139 (m-40) cc_final: 0.8908 (m-40) REVERT: s 144 MET cc_start: 0.8467 (mtt) cc_final: 0.8102 (mpp) REVERT: s 150 ASP cc_start: 0.8556 (m-30) cc_final: 0.8344 (m-30) REVERT: t 5 MET cc_start: 0.8731 (mmt) cc_final: 0.8531 (mmm) REVERT: t 26 MET cc_start: 0.8343 (ttm) cc_final: 0.8116 (ttt) REVERT: t 96 MET cc_start: 0.9687 (mmp) cc_final: 0.9423 (tpp) REVERT: t 127 MET cc_start: 0.7789 (ttp) cc_final: 0.7047 (ttm) REVERT: t 160 LEU cc_start: 0.9399 (mt) cc_final: 0.9188 (tp) REVERT: t 173 MET cc_start: 0.9554 (mmt) cc_final: 0.9344 (mmt) REVERT: t 184 TYR cc_start: 0.8333 (t80) cc_final: 0.7435 (t80) outliers start: 8 outliers final: 5 residues processed: 1063 average time/residue: 0.8874 time to fit residues: 1636.2414 Evaluate side-chains 798 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 792 time to evaluate : 9.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 1022 optimal weight: 5.9990 chunk 696 optimal weight: 9.9990 chunk 17 optimal weight: 10.0000 chunk 914 optimal weight: 8.9990 chunk 506 optimal weight: 20.0000 chunk 1047 optimal weight: 1.9990 chunk 848 optimal weight: 0.9990 chunk 1 optimal weight: 8.9990 chunk 626 optimal weight: 6.9990 chunk 1101 optimal weight: 7.9990 chunk 309 optimal weight: 2.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 264 GLN W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 291 HIS ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 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 475 ASN ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN B 55 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 123 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 152 GLN K 164 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 82 ASN Q 87 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** S 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 188 GLN g 92 GLN ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 102 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 38 ASN ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7738 moved from start: 0.4197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 101867 Z= 0.215 Angle : 0.664 14.217 137834 Z= 0.340 Chirality : 0.044 0.335 15664 Planarity : 0.005 0.099 17841 Dihedral : 6.614 118.228 14186 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 18.00 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.41 % Favored : 91.47 % Rotamer: Outliers : 0.07 % Allowed : 2.99 % Favored : 96.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.65 (0.07), residues: 12785 helix: -0.16 (0.07), residues: 5732 sheet: -0.53 (0.12), residues: 1831 loop : -2.36 (0.08), residues: 5222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP j 156 HIS 0.013 0.001 HIS C 90 PHE 0.029 0.002 PHE E 267 TYR 0.029 0.001 TYR a 238 ARG 0.014 0.001 ARG f 181 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1029 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1022 time to evaluate : 9.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 185 MET cc_start: 0.7892 (mmp) cc_final: 0.7652 (mmm) REVERT: U 459 ASP cc_start: 0.8982 (m-30) cc_final: 0.8511 (p0) REVERT: U 583 MET cc_start: 0.9660 (mmm) cc_final: 0.9457 (mmm) REVERT: U 624 PHE cc_start: 0.8181 (m-80) cc_final: 0.7820 (m-80) REVERT: U 654 MET cc_start: 0.9314 (mmp) cc_final: 0.8947 (mmm) REVERT: U 885 MET cc_start: 0.8622 (mtt) cc_final: 0.8103 (ttp) REVERT: V 176 MET cc_start: 0.7803 (tpp) cc_final: 0.7455 (mmm) REVERT: V 398 LEU cc_start: 0.9059 (mm) cc_final: 0.8856 (mm) REVERT: V 429 ASP cc_start: 0.6415 (m-30) cc_final: 0.6148 (m-30) REVERT: V 478 GLN cc_start: 0.9212 (pt0) cc_final: 0.8692 (tp40) REVERT: V 489 MET cc_start: 0.9311 (mmp) cc_final: 0.9054 (mmp) REVERT: W 182 ARG cc_start: 0.2453 (tpt170) cc_final: 0.2201 (mtt180) REVERT: W 290 ILE cc_start: 0.6021 (tt) cc_final: 0.5803 (tt) REVERT: W 375 MET cc_start: 0.5566 (tpp) cc_final: 0.4978 (tpp) REVERT: X 407 MET cc_start: 0.8596 (mmm) cc_final: 0.7888 (mmm) REVERT: X 410 VAL cc_start: 0.9271 (t) cc_final: 0.9035 (t) REVERT: Y 155 ASP cc_start: 0.9489 (m-30) cc_final: 0.9187 (p0) REVERT: Y 214 MET cc_start: 0.8655 (ptm) cc_final: 0.8311 (tpt) REVERT: Y 282 MET cc_start: 0.9383 (mtp) cc_final: 0.8813 (mtp) REVERT: Y 292 TYR cc_start: 0.8686 (p90) cc_final: 0.8476 (p90) REVERT: Z 48 LEU cc_start: 0.8775 (tp) cc_final: 0.8497 (tp) REVERT: Z 63 LYS cc_start: 0.8813 (mttm) cc_final: 0.8566 (tmtt) REVERT: Z 81 MET cc_start: 0.5792 (ptp) cc_final: 0.5150 (ptp) REVERT: Z 94 TRP cc_start: 0.7719 (p-90) cc_final: 0.7450 (p-90) REVERT: Z 173 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8768 (pt0) REVERT: Z 243 GLN cc_start: 0.8354 (tp40) cc_final: 0.8109 (tp40) REVERT: Z 245 PHE cc_start: 0.8212 (m-80) cc_final: 0.7763 (m-80) REVERT: a 123 LEU cc_start: 0.8747 (mm) cc_final: 0.8440 (pp) REVERT: a 154 ARG cc_start: 0.9056 (mmp-170) cc_final: 0.8406 (ttt180) REVERT: a 280 MET cc_start: 0.7740 (mpp) cc_final: 0.7246 (ptp) REVERT: c 57 MET cc_start: 0.9702 (mtm) cc_final: 0.9381 (mtp) REVERT: c 133 PHE cc_start: 0.8809 (t80) cc_final: 0.8165 (t80) REVERT: c 158 ASP cc_start: 0.8333 (t0) cc_final: 0.8107 (t0) REVERT: c 167 MET cc_start: 0.6768 (tpp) cc_final: 0.6392 (tpp) REVERT: c 216 MET cc_start: 0.9252 (ptm) cc_final: 0.8750 (ptt) REVERT: c 292 MET cc_start: 0.9721 (mmp) cc_final: 0.9369 (mmm) REVERT: d 75 MET cc_start: 0.7463 (tpp) cc_final: 0.7056 (tpp) REVERT: d 208 ASP cc_start: 0.8717 (t0) cc_final: 0.8486 (m-30) REVERT: d 253 LEU cc_start: 0.9211 (tp) cc_final: 0.8993 (tp) REVERT: f 131 MET cc_start: 0.6963 (mmp) cc_final: 0.6039 (mmt) REVERT: f 271 MET cc_start: 0.6012 (mmp) cc_final: 0.4749 (tmm) REVERT: f 340 MET cc_start: 0.5349 (mmt) cc_final: 0.4630 (pmm) REVERT: f 423 ASP cc_start: 0.3473 (p0) cc_final: 0.3060 (t70) REVERT: f 543 MET cc_start: 0.4709 (ptt) cc_final: 0.2845 (tmm) REVERT: f 761 MET cc_start: 0.7228 (tmm) cc_final: 0.6637 (tmm) REVERT: A 256 MET cc_start: 0.9434 (mtp) cc_final: 0.9157 (mtp) REVERT: A 263 MET cc_start: 0.8994 (tmm) cc_final: 0.8784 (tmm) REVERT: A 332 MET cc_start: 0.9154 (mmm) cc_final: 0.8837 (mmm) REVERT: B 74 MET cc_start: 0.3471 (tpp) cc_final: 0.3162 (tpt) REVERT: B 164 MET cc_start: 0.7422 (mtm) cc_final: 0.6877 (mpp) REVERT: B 285 ASP cc_start: 0.9408 (t0) cc_final: 0.9088 (p0) REVERT: B 309 MET cc_start: 0.9688 (mtp) cc_final: 0.9312 (mmm) REVERT: B 405 MET cc_start: 0.8951 (mmm) cc_final: 0.8504 (mmp) REVERT: B 412 MET cc_start: 0.8065 (mmt) cc_final: 0.7428 (mmm) REVERT: C 38 LYS cc_start: 0.9169 (mmpt) cc_final: 0.8940 (mtmm) REVERT: C 63 LEU cc_start: 0.7373 (tt) cc_final: 0.6924 (mp) REVERT: C 248 MET cc_start: 0.7385 (mtm) cc_final: 0.7096 (ptp) REVERT: C 288 ASN cc_start: 0.9516 (m-40) cc_final: 0.8838 (t0) REVERT: C 292 ILE cc_start: 0.8605 (mt) cc_final: 0.8091 (tp) REVERT: C 351 MET cc_start: 0.9363 (tpt) cc_final: 0.9125 (tpp) REVERT: C 368 MET cc_start: 0.9643 (mmp) cc_final: 0.9403 (mmm) REVERT: C 391 MET cc_start: 0.5683 (mtp) cc_final: 0.5393 (mtt) REVERT: D 94 GLU cc_start: 0.8763 (pm20) cc_final: 0.8546 (pm20) REVERT: D 204 MET cc_start: 0.7902 (ptm) cc_final: 0.6868 (ppp) REVERT: D 214 MET cc_start: 0.9249 (ttm) cc_final: 0.8670 (mtm) REVERT: D 246 MET cc_start: 0.9553 (mtm) cc_final: 0.9249 (mtm) REVERT: D 291 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8586 (tp30) REVERT: D 384 MET cc_start: 0.9153 (mtm) cc_final: 0.8917 (mtm) REVERT: E 102 MET cc_start: 0.8610 (mtm) cc_final: 0.8079 (pmm) REVERT: E 108 MET cc_start: 0.8933 (mmp) cc_final: 0.8559 (mmm) REVERT: E 122 MET cc_start: 0.9540 (ttm) cc_final: 0.9186 (tmm) REVERT: E 232 MET cc_start: 0.9307 (tpt) cc_final: 0.8728 (tpp) REVERT: E 236 ASP cc_start: 0.9203 (m-30) cc_final: 0.8846 (p0) REVERT: E 258 MET cc_start: 0.9211 (mtm) cc_final: 0.8979 (mtm) REVERT: F 248 PHE cc_start: 0.8991 (t80) cc_final: 0.8719 (t80) REVERT: F 284 PHE cc_start: 0.8998 (t80) cc_final: 0.8772 (t80) REVERT: F 291 ILE cc_start: 0.9597 (pt) cc_final: 0.9333 (mt) REVERT: F 366 MET cc_start: 0.9621 (ttm) cc_final: 0.9069 (tpt) REVERT: F 396 CYS cc_start: 0.9486 (m) cc_final: 0.9262 (m) REVERT: F 421 MET cc_start: 0.9119 (mmp) cc_final: 0.8917 (mmm) REVERT: G 39 SER cc_start: 0.9127 (p) cc_final: 0.8730 (m) REVERT: G 83 MET cc_start: 0.9263 (tpt) cc_final: 0.8857 (tpt) REVERT: G 131 MET cc_start: 0.9002 (mpp) cc_final: 0.8548 (mpp) REVERT: G 138 MET cc_start: 0.8300 (tpt) cc_final: 0.8093 (tpt) REVERT: G 224 ASN cc_start: 0.8976 (t0) cc_final: 0.8571 (p0) REVERT: H 82 ASP cc_start: 0.8519 (p0) cc_final: 0.8269 (p0) REVERT: I 35 LEU cc_start: 0.9689 (pp) cc_final: 0.9321 (tt) REVERT: I 60 PHE cc_start: 0.8419 (m-80) cc_final: 0.8090 (m-80) REVERT: I 69 ASN cc_start: 0.9043 (t0) cc_final: 0.8799 (t0) REVERT: I 137 ILE cc_start: 0.8858 (pt) cc_final: 0.8655 (pt) REVERT: K 29 GLU cc_start: 0.9174 (mt-10) cc_final: 0.8828 (mt-10) REVERT: K 189 MET cc_start: 0.8347 (mmm) cc_final: 0.8091 (mmm) REVERT: L 88 MET cc_start: 0.9445 (tpp) cc_final: 0.9146 (tpp) REVERT: M 75 MET cc_start: 0.9168 (pmm) cc_final: 0.8891 (pmm) REVERT: M 98 PHE cc_start: 0.9171 (t80) cc_final: 0.8777 (t80) REVERT: M 184 MET cc_start: 0.9014 (mmp) cc_final: 0.8654 (tpp) REVERT: N 34 LEU cc_start: 0.9482 (pt) cc_final: 0.9216 (pp) REVERT: N 57 ASP cc_start: 0.9337 (m-30) cc_final: 0.9109 (m-30) REVERT: N 119 MET cc_start: 0.7991 (ptp) cc_final: 0.6758 (mtt) REVERT: O 29 LYS cc_start: 0.8360 (mttt) cc_final: 0.7932 (tptt) REVERT: O 64 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8952 (tm-30) REVERT: O 135 MET cc_start: 0.8990 (tpt) cc_final: 0.8757 (tpp) REVERT: O 146 MET cc_start: 0.9037 (mtm) cc_final: 0.8634 (ptp) REVERT: O 150 GLU cc_start: 0.9324 (mp0) cc_final: 0.8926 (mp0) REVERT: P 12 MET cc_start: 0.8477 (mtp) cc_final: 0.8181 (mtm) REVERT: P 61 GLN cc_start: 0.9327 (tp-100) cc_final: 0.8862 (tp-100) REVERT: P 94 LEU cc_start: 0.9701 (tt) cc_final: 0.9494 (mt) REVERT: P 96 TYR cc_start: 0.8547 (t80) cc_final: 0.7962 (t80) REVERT: P 106 GLU cc_start: 0.8300 (mt-10) cc_final: 0.7769 (mt-10) REVERT: P 144 GLU cc_start: 0.9042 (mp0) cc_final: 0.8549 (mp0) REVERT: P 171 MET cc_start: 0.9109 (tpp) cc_final: 0.8831 (tpp) REVERT: P 204 MET cc_start: 0.8727 (mmp) cc_final: 0.8372 (mmm) REVERT: Q 38 MET cc_start: 0.8567 (mmp) cc_final: 0.8155 (mmm) REVERT: Q 44 LEU cc_start: 0.9601 (tp) cc_final: 0.9373 (tp) REVERT: Q 118 MET cc_start: 0.8531 (tpp) cc_final: 0.8051 (tpp) REVERT: R 67 GLU cc_start: 0.9784 (tm-30) cc_final: 0.9527 (tp30) REVERT: R 86 MET cc_start: 0.9440 (mmm) cc_final: 0.8911 (tpp) REVERT: R 160 ILE cc_start: 0.9605 (mm) cc_final: 0.9329 (tt) REVERT: S 69 GLU cc_start: 0.9330 (mt-10) cc_final: 0.8642 (tm-30) REVERT: S 97 TYR cc_start: 0.9196 (t80) cc_final: 0.8906 (t80) REVERT: T 26 MET cc_start: 0.8704 (ttm) cc_final: 0.8336 (ttt) REVERT: T 39 ILE cc_start: 0.9211 (pt) cc_final: 0.8983 (pt) REVERT: T 188 GLN cc_start: 0.8468 (OUTLIER) cc_final: 0.8225 (pp30) REVERT: g 83 MET cc_start: 0.9567 (tpt) cc_final: 0.9280 (tpt) REVERT: g 86 ASP cc_start: 0.8347 (m-30) cc_final: 0.8094 (m-30) REVERT: g 96 TYR cc_start: 0.9489 (t80) cc_final: 0.9279 (t80) REVERT: g 114 LEU cc_start: 0.9812 (tt) cc_final: 0.9504 (mt) REVERT: h 7 SER cc_start: 0.8669 (m) cc_final: 0.8421 (p) REVERT: h 118 MET cc_start: 0.9381 (mtp) cc_final: 0.9152 (mtp) REVERT: i 70 GLU cc_start: 0.9280 (mp0) cc_final: 0.8993 (pm20) REVERT: i 89 GLU cc_start: 0.9599 (tp30) cc_final: 0.9295 (tp30) REVERT: i 114 LEU cc_start: 0.9684 (tp) cc_final: 0.9409 (pp) REVERT: j 56 GLU cc_start: 0.8564 (pm20) cc_final: 0.8055 (mm-30) REVERT: j 61 LYS cc_start: 0.9013 (mtmt) cc_final: 0.8679 (mttt) REVERT: l 26 MET cc_start: 0.9077 (mmt) cc_final: 0.8611 (mmm) REVERT: m 27 MET cc_start: 0.9400 (mtt) cc_final: 0.9089 (mtp) REVERT: n 4 MET cc_start: 0.9001 (tmm) cc_final: 0.8232 (tmm) REVERT: n 95 MET cc_start: 0.8683 (mmm) cc_final: 0.7143 (ptt) REVERT: n 164 MET cc_start: 0.9074 (ttm) cc_final: 0.8833 (mmm) REVERT: o 64 GLU cc_start: 0.8964 (tm-30) cc_final: 0.8607 (tm-30) REVERT: o 72 ARG cc_start: 0.8217 (mpp80) cc_final: 0.6427 (mpp80) REVERT: o 84 LYS cc_start: 0.8783 (pttp) cc_final: 0.8117 (pttp) REVERT: o 124 TYR cc_start: 0.8611 (p90) cc_final: 0.7819 (p90) REVERT: o 135 MET cc_start: 0.9583 (tpp) cc_final: 0.9329 (tpt) REVERT: p 12 MET cc_start: 0.9356 (ttm) cc_final: 0.8969 (tpt) REVERT: p 14 MET cc_start: 0.9318 (ttp) cc_final: 0.8748 (tmm) REVERT: p 45 MET cc_start: 0.7945 (mmm) cc_final: 0.7698 (mmp) REVERT: p 146 MET cc_start: 0.9605 (mtm) cc_final: 0.9111 (mtp) REVERT: p 171 MET cc_start: 0.9688 (mmm) cc_final: 0.9103 (mmp) REVERT: q 1 MET cc_start: 0.8967 (tpt) cc_final: 0.8609 (tmm) REVERT: q 40 GLU cc_start: 0.9387 (mm-30) cc_final: 0.8474 (tm-30) REVERT: q 101 ASN cc_start: 0.9368 (p0) cc_final: 0.8911 (p0) REVERT: q 118 MET cc_start: 0.9788 (mtp) cc_final: 0.9186 (mmt) REVERT: q 124 LEU cc_start: 0.9502 (tp) cc_final: 0.9224 (tp) REVERT: r 45 MET cc_start: 0.8946 (ptp) cc_final: 0.8717 (ptp) REVERT: r 67 GLU cc_start: 0.9488 (tm-30) cc_final: 0.9192 (tp30) REVERT: r 97 MET cc_start: 0.8906 (ttt) cc_final: 0.8593 (tmm) REVERT: r 175 ASN cc_start: 0.9205 (m-40) cc_final: 0.8959 (m-40) REVERT: s 144 MET cc_start: 0.8426 (mtt) cc_final: 0.8094 (mpp) REVERT: s 150 ASP cc_start: 0.8571 (m-30) cc_final: 0.8319 (m-30) REVERT: t 5 MET cc_start: 0.8724 (mmt) cc_final: 0.8055 (mtt) REVERT: t 26 MET cc_start: 0.8409 (ttm) cc_final: 0.8167 (ttt) REVERT: t 43 MET cc_start: 0.7446 (tmm) cc_final: 0.7203 (tmm) REVERT: t 96 MET cc_start: 0.9660 (mmp) cc_final: 0.9375 (tpp) REVERT: t 103 MET cc_start: 0.8814 (tmm) cc_final: 0.8585 (tmm) REVERT: t 160 LEU cc_start: 0.9409 (mt) cc_final: 0.9206 (tp) REVERT: t 173 MET cc_start: 0.9594 (mmt) cc_final: 0.9352 (mmm) REVERT: t 184 TYR cc_start: 0.8126 (t80) cc_final: 0.7225 (t80) outliers start: 7 outliers final: 5 residues processed: 1029 average time/residue: 0.9039 time to fit residues: 1621.0969 Evaluate side-chains 796 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 790 time to evaluate : 9.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 413 optimal weight: 8.9990 chunk 1105 optimal weight: 6.9990 chunk 242 optimal weight: 4.9990 chunk 720 optimal weight: 1.9990 chunk 303 optimal weight: 0.0070 chunk 1228 optimal weight: 0.0010 chunk 1020 optimal weight: 0.8980 chunk 568 optimal weight: 6.9990 chunk 102 optimal weight: 9.9990 chunk 406 optimal weight: 7.9990 chunk 645 optimal weight: 6.9990 overall best weight: 1.5808 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 377 HIS ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 291 HIS Z 7 GLN Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 102 HIS ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN B 81 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 ASN C 22 GLN ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN K 152 GLN K 164 GLN L 4 ASN N 62 GLN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 87 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 65 GLN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.4425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 101867 Z= 0.167 Angle : 0.648 14.997 137834 Z= 0.327 Chirality : 0.044 0.325 15664 Planarity : 0.004 0.098 17841 Dihedral : 6.440 115.888 14186 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 15.72 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.55 % Favored : 92.33 % Rotamer: Outliers : 0.08 % Allowed : 2.24 % Favored : 97.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.07), residues: 12785 helix: 0.07 (0.07), residues: 5751 sheet: -0.38 (0.12), residues: 1816 loop : -2.29 (0.08), residues: 5218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP a 22 HIS 0.009 0.001 HIS C 90 PHE 0.025 0.001 PHE A 355 TYR 0.028 0.001 TYR a 238 ARG 0.010 0.000 ARG N 89 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1074 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1065 time to evaluate : 9.498 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 459 ASP cc_start: 0.8986 (m-30) cc_final: 0.8509 (p0) REVERT: U 624 PHE cc_start: 0.8336 (m-10) cc_final: 0.8107 (m-80) REVERT: U 654 MET cc_start: 0.9310 (mmp) cc_final: 0.8961 (mmm) REVERT: V 176 MET cc_start: 0.7846 (tpp) cc_final: 0.7550 (mmm) REVERT: V 398 LEU cc_start: 0.9026 (mm) cc_final: 0.8811 (mm) REVERT: V 429 ASP cc_start: 0.6476 (m-30) cc_final: 0.6200 (m-30) REVERT: V 463 MET cc_start: 0.6177 (tmm) cc_final: 0.5364 (tmm) REVERT: V 478 GLN cc_start: 0.9183 (pt0) cc_final: 0.8741 (tp40) REVERT: V 489 MET cc_start: 0.9298 (mmp) cc_final: 0.9002 (mmp) REVERT: W 182 ARG cc_start: 0.2700 (tpt170) cc_final: 0.2376 (mtt180) REVERT: W 190 MET cc_start: 0.3444 (ttt) cc_final: 0.3079 (ttt) REVERT: W 290 ILE cc_start: 0.6020 (tt) cc_final: 0.5618 (tt) REVERT: X 407 MET cc_start: 0.8502 (mmm) cc_final: 0.7867 (mmm) REVERT: X 410 VAL cc_start: 0.9194 (t) cc_final: 0.8986 (t) REVERT: Y 50 MET cc_start: 0.8167 (mmm) cc_final: 0.7927 (mmm) REVERT: Y 155 ASP cc_start: 0.9527 (m-30) cc_final: 0.9263 (p0) REVERT: Y 214 MET cc_start: 0.8704 (ptm) cc_final: 0.8298 (tpt) REVERT: Y 282 MET cc_start: 0.9505 (mtp) cc_final: 0.9057 (mtp) REVERT: Y 292 TYR cc_start: 0.8727 (p90) cc_final: 0.8512 (p90) REVERT: Z 173 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8659 (pt0) REVERT: Z 243 GLN cc_start: 0.8287 (tp40) cc_final: 0.8008 (tp40) REVERT: Z 245 PHE cc_start: 0.8303 (m-80) cc_final: 0.7759 (m-80) REVERT: a 123 LEU cc_start: 0.8766 (mm) cc_final: 0.8470 (pp) REVERT: a 150 SER cc_start: 0.6907 (t) cc_final: 0.6468 (p) REVERT: a 154 ARG cc_start: 0.9022 (mmp-170) cc_final: 0.8254 (ttp80) REVERT: a 280 MET cc_start: 0.7943 (mpp) cc_final: 0.7526 (ptp) REVERT: b 1 MET cc_start: 0.1158 (mtt) cc_final: 0.0883 (ptp) REVERT: c 57 MET cc_start: 0.9677 (mtm) cc_final: 0.9409 (mtp) REVERT: c 133 PHE cc_start: 0.8865 (t80) cc_final: 0.8210 (t80) REVERT: c 158 ASP cc_start: 0.8297 (t0) cc_final: 0.8095 (t0) REVERT: c 167 MET cc_start: 0.7120 (tpp) cc_final: 0.6739 (tpp) REVERT: c 216 MET cc_start: 0.9157 (ptm) cc_final: 0.8699 (ptt) REVERT: c 292 MET cc_start: 0.9715 (mmp) cc_final: 0.9406 (mmm) REVERT: d 1 MET cc_start: 0.7727 (tpt) cc_final: 0.7383 (tmm) REVERT: d 75 MET cc_start: 0.7551 (tpp) cc_final: 0.7164 (tpp) REVERT: d 176 ASP cc_start: 0.9217 (t0) cc_final: 0.8508 (p0) REVERT: d 208 ASP cc_start: 0.8721 (t0) cc_final: 0.8490 (m-30) REVERT: f 62 ARG cc_start: 0.6823 (mmt-90) cc_final: 0.5830 (tpt90) REVERT: f 131 MET cc_start: 0.7175 (mmp) cc_final: 0.6475 (mmt) REVERT: f 271 MET cc_start: 0.6066 (mmp) cc_final: 0.4724 (tmm) REVERT: f 340 MET cc_start: 0.5422 (mmt) cc_final: 0.4639 (pmm) REVERT: f 423 ASP cc_start: 0.3290 (p0) cc_final: 0.2907 (t70) REVERT: f 543 MET cc_start: 0.4459 (ptt) cc_final: 0.2670 (tmm) REVERT: f 761 MET cc_start: 0.7215 (tmm) cc_final: 0.6585 (tmm) REVERT: A 256 MET cc_start: 0.9420 (mtp) cc_final: 0.9185 (mtp) REVERT: A 263 MET cc_start: 0.9072 (tmm) cc_final: 0.8835 (tmm) REVERT: A 332 MET cc_start: 0.9141 (mmm) cc_final: 0.8791 (mmm) REVERT: B 74 MET cc_start: 0.3433 (tpp) cc_final: 0.3170 (tpt) REVERT: B 164 MET cc_start: 0.7496 (mtm) cc_final: 0.7011 (mpp) REVERT: B 214 MET cc_start: 0.7550 (ttm) cc_final: 0.7320 (tpt) REVERT: B 255 LEU cc_start: 0.9236 (mm) cc_final: 0.8975 (mm) REVERT: B 285 ASP cc_start: 0.9387 (t0) cc_final: 0.8984 (p0) REVERT: B 309 MET cc_start: 0.9657 (mtp) cc_final: 0.9272 (mmm) REVERT: B 405 MET cc_start: 0.8961 (mmm) cc_final: 0.8696 (mmm) REVERT: B 412 MET cc_start: 0.8095 (mmt) cc_final: 0.7492 (mmm) REVERT: C 38 LYS cc_start: 0.9152 (mmpt) cc_final: 0.8898 (mtmm) REVERT: C 63 LEU cc_start: 0.7342 (tt) cc_final: 0.6875 (mp) REVERT: C 248 MET cc_start: 0.7109 (mtm) cc_final: 0.6784 (ptp) REVERT: C 288 ASN cc_start: 0.9499 (m-40) cc_final: 0.8843 (t0) REVERT: C 292 ILE cc_start: 0.8629 (mt) cc_final: 0.8063 (tp) REVERT: C 293 MET cc_start: 0.8551 (ttt) cc_final: 0.8098 (ttt) REVERT: C 368 MET cc_start: 0.9640 (mmp) cc_final: 0.9390 (mmm) REVERT: D 94 GLU cc_start: 0.8708 (pm20) cc_final: 0.8496 (pm20) REVERT: D 204 MET cc_start: 0.8061 (ptm) cc_final: 0.7188 (ppp) REVERT: D 214 MET cc_start: 0.9258 (ttm) cc_final: 0.8678 (mtm) REVERT: D 246 MET cc_start: 0.9544 (mtm) cc_final: 0.9251 (mtm) REVERT: D 291 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8530 (tp30) REVERT: D 384 MET cc_start: 0.9202 (mtm) cc_final: 0.8957 (mtm) REVERT: E 102 MET cc_start: 0.8657 (mtm) cc_final: 0.8183 (pmm) REVERT: E 108 MET cc_start: 0.8965 (mmp) cc_final: 0.8564 (mmm) REVERT: E 122 MET cc_start: 0.9529 (ttm) cc_final: 0.9167 (tmm) REVERT: E 232 MET cc_start: 0.9258 (tpt) cc_final: 0.8591 (tpp) REVERT: E 236 ASP cc_start: 0.9273 (m-30) cc_final: 0.8825 (p0) REVERT: E 277 MET cc_start: 0.9141 (mtt) cc_final: 0.8898 (mmm) REVERT: F 248 PHE cc_start: 0.8825 (t80) cc_final: 0.8581 (t80) REVERT: F 291 ILE cc_start: 0.9595 (pt) cc_final: 0.9254 (mt) REVERT: F 366 MET cc_start: 0.9630 (ttm) cc_final: 0.8983 (tpt) REVERT: F 396 CYS cc_start: 0.9425 (m) cc_final: 0.9002 (t) REVERT: G 39 SER cc_start: 0.9107 (p) cc_final: 0.8695 (m) REVERT: G 131 MET cc_start: 0.8985 (mpp) cc_final: 0.8485 (mpp) REVERT: G 138 MET cc_start: 0.8730 (tpt) cc_final: 0.8498 (tpt) REVERT: G 224 ASN cc_start: 0.8963 (t0) cc_final: 0.8572 (p0) REVERT: H 208 ILE cc_start: 0.9341 (pt) cc_final: 0.9033 (mp) REVERT: I 60 PHE cc_start: 0.8379 (m-80) cc_final: 0.8088 (m-80) REVERT: I 174 MET cc_start: 0.9612 (ttp) cc_final: 0.9169 (ppp) REVERT: J 65 LEU cc_start: 0.8988 (mp) cc_final: 0.8606 (mt) REVERT: K 29 GLU cc_start: 0.9142 (mt-10) cc_final: 0.8548 (tt0) REVERT: K 189 MET cc_start: 0.8325 (mmm) cc_final: 0.8063 (mmm) REVERT: L 4 ASN cc_start: 0.8468 (OUTLIER) cc_final: 0.7958 (p0) REVERT: M 7 TYR cc_start: 0.8080 (m-80) cc_final: 0.7828 (m-80) REVERT: M 66 LEU cc_start: 0.9143 (tt) cc_final: 0.8512 (mt) REVERT: M 75 MET cc_start: 0.9162 (pmm) cc_final: 0.8831 (pmm) REVERT: M 98 PHE cc_start: 0.9113 (t80) cc_final: 0.8578 (t80) REVERT: M 184 MET cc_start: 0.8988 (mmp) cc_final: 0.8627 (tpp) REVERT: N 34 LEU cc_start: 0.9438 (pt) cc_final: 0.9144 (pp) REVERT: N 42 PHE cc_start: 0.9510 (m-80) cc_final: 0.9109 (m-80) REVERT: N 57 ASP cc_start: 0.9313 (m-30) cc_final: 0.9073 (m-30) REVERT: N 119 MET cc_start: 0.8207 (ptp) cc_final: 0.6707 (mtt) REVERT: O 29 LYS cc_start: 0.8406 (mttt) cc_final: 0.7892 (tptp) REVERT: O 82 MET cc_start: 0.9227 (mmm) cc_final: 0.8961 (mmm) REVERT: O 135 MET cc_start: 0.8881 (tpt) cc_final: 0.8636 (tpp) REVERT: O 146 MET cc_start: 0.9005 (mtm) cc_final: 0.8564 (ptp) REVERT: O 150 GLU cc_start: 0.9309 (mp0) cc_final: 0.8895 (mp0) REVERT: P 14 MET cc_start: 0.9257 (tpp) cc_final: 0.9056 (tpp) REVERT: P 61 GLN cc_start: 0.9267 (tp-100) cc_final: 0.8838 (tp-100) REVERT: P 75 GLU cc_start: 0.9140 (tt0) cc_final: 0.8739 (tt0) REVERT: P 96 TYR cc_start: 0.8497 (t80) cc_final: 0.8027 (t80) REVERT: P 106 GLU cc_start: 0.8304 (mt-10) cc_final: 0.7761 (mt-10) REVERT: P 171 MET cc_start: 0.9067 (tpp) cc_final: 0.8614 (tpt) REVERT: P 204 MET cc_start: 0.8778 (mmp) cc_final: 0.8428 (mmm) REVERT: Q 38 MET cc_start: 0.8608 (mmp) cc_final: 0.7985 (mmm) REVERT: Q 61 GLN cc_start: 0.9455 (pp30) cc_final: 0.9112 (pp30) REVERT: Q 65 GLN cc_start: 0.9228 (mm-40) cc_final: 0.8891 (mm-40) REVERT: Q 118 MET cc_start: 0.8590 (tpp) cc_final: 0.8145 (tpp) REVERT: R 67 GLU cc_start: 0.9796 (tm-30) cc_final: 0.9438 (tp30) REVERT: R 86 MET cc_start: 0.9416 (mmm) cc_final: 0.8911 (tpp) REVERT: R 160 ILE cc_start: 0.9591 (mm) cc_final: 0.9334 (tt) REVERT: S 69 GLU cc_start: 0.9311 (mt-10) cc_final: 0.8773 (mm-30) REVERT: S 91 MET cc_start: 0.9255 (ptm) cc_final: 0.8976 (ptt) REVERT: S 97 TYR cc_start: 0.9146 (t80) cc_final: 0.8808 (t80) REVERT: S 144 MET cc_start: 0.9213 (mpp) cc_final: 0.8954 (mpp) REVERT: S 172 MET cc_start: 0.9484 (mmm) cc_final: 0.8856 (mmm) REVERT: T 5 MET cc_start: 0.7541 (mmt) cc_final: 0.7231 (mtt) REVERT: T 26 MET cc_start: 0.8724 (ttm) cc_final: 0.8329 (ttt) REVERT: T 39 ILE cc_start: 0.9225 (pt) cc_final: 0.8938 (pt) REVERT: T 50 MET cc_start: 0.9171 (ppp) cc_final: 0.8707 (ppp) REVERT: T 127 MET cc_start: 0.8766 (ptm) cc_final: 0.8293 (ppp) REVERT: T 173 MET cc_start: 0.9337 (tpp) cc_final: 0.9051 (ttm) REVERT: g 83 MET cc_start: 0.9542 (tpt) cc_final: 0.9285 (tpt) REVERT: g 86 ASP cc_start: 0.8310 (m-30) cc_final: 0.8035 (m-30) REVERT: g 96 TYR cc_start: 0.9470 (t80) cc_final: 0.9261 (t80) REVERT: g 114 LEU cc_start: 0.9817 (tt) cc_final: 0.9505 (mt) REVERT: h 7 SER cc_start: 0.8708 (m) cc_final: 0.8450 (p) REVERT: h 89 ARG cc_start: 0.9684 (tpp80) cc_final: 0.9135 (mmm160) REVERT: h 118 MET cc_start: 0.9357 (mtp) cc_final: 0.9127 (mtp) REVERT: i 25 MET cc_start: 0.9398 (mmm) cc_final: 0.9066 (mmp) REVERT: i 70 GLU cc_start: 0.9292 (mp0) cc_final: 0.9006 (pm20) REVERT: i 89 GLU cc_start: 0.9605 (tp30) cc_final: 0.9292 (tp30) REVERT: i 114 LEU cc_start: 0.9667 (tp) cc_final: 0.9387 (pp) REVERT: j 56 GLU cc_start: 0.8626 (pm20) cc_final: 0.8243 (mm-30) REVERT: j 61 LYS cc_start: 0.8971 (mtmt) cc_final: 0.8662 (mttt) REVERT: l 26 MET cc_start: 0.9113 (mmt) cc_final: 0.8657 (mmm) REVERT: l 180 MET cc_start: 0.8105 (pmm) cc_final: 0.7694 (pmm) REVERT: m 27 MET cc_start: 0.9400 (mtt) cc_final: 0.8903 (mmm) REVERT: n 4 MET cc_start: 0.8883 (tmm) cc_final: 0.8124 (tmm) REVERT: n 116 MET cc_start: 0.9058 (mpp) cc_final: 0.8709 (mpp) REVERT: o 64 GLU cc_start: 0.8944 (tm-30) cc_final: 0.8583 (tm-30) REVERT: o 84 LYS cc_start: 0.8767 (pttp) cc_final: 0.8070 (pttp) REVERT: o 124 TYR cc_start: 0.8512 (p90) cc_final: 0.7766 (p90) REVERT: o 135 MET cc_start: 0.9600 (tpp) cc_final: 0.9331 (tpt) REVERT: o 146 MET cc_start: 0.9479 (mmp) cc_final: 0.8930 (mmm) REVERT: p 12 MET cc_start: 0.9334 (ttm) cc_final: 0.8571 (tmm) REVERT: p 146 MET cc_start: 0.9600 (mtm) cc_final: 0.8982 (mtp) REVERT: p 158 MET cc_start: 0.7284 (tpp) cc_final: 0.6564 (tpp) REVERT: p 171 MET cc_start: 0.9711 (mmm) cc_final: 0.8982 (mmp) REVERT: q 1 MET cc_start: 0.8958 (tpt) cc_final: 0.8643 (tmm) REVERT: q 40 GLU cc_start: 0.9311 (mm-30) cc_final: 0.8443 (tm-30) REVERT: q 101 ASN cc_start: 0.9375 (p0) cc_final: 0.8846 (p0) REVERT: q 104 LEU cc_start: 0.9351 (mt) cc_final: 0.9000 (tp) REVERT: q 118 MET cc_start: 0.9781 (mtp) cc_final: 0.9208 (tpp) REVERT: q 124 LEU cc_start: 0.9560 (tp) cc_final: 0.9295 (tp) REVERT: q 129 PHE cc_start: 0.9097 (p90) cc_final: 0.8775 (p90) REVERT: r 86 MET cc_start: 0.9574 (mmp) cc_final: 0.9374 (mmp) REVERT: r 97 MET cc_start: 0.8589 (ttt) cc_final: 0.8279 (tmm) REVERT: r 175 ASN cc_start: 0.9143 (m-40) cc_final: 0.8869 (m-40) REVERT: s 150 ASP cc_start: 0.8535 (m-30) cc_final: 0.8278 (m-30) REVERT: t 3 ASN cc_start: 0.8968 (m-40) cc_final: 0.8603 (p0) REVERT: t 96 MET cc_start: 0.9673 (mmp) cc_final: 0.9220 (tpt) REVERT: t 103 MET cc_start: 0.8700 (tmm) cc_final: 0.8382 (tmm) REVERT: t 160 LEU cc_start: 0.9468 (mt) cc_final: 0.9261 (tp) REVERT: t 173 MET cc_start: 0.9597 (mmt) cc_final: 0.9337 (mmm) outliers start: 9 outliers final: 4 residues processed: 1073 average time/residue: 0.8874 time to fit residues: 1656.0002 Evaluate side-chains 820 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 815 time to evaluate : 9.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 1184 optimal weight: 0.2980 chunk 138 optimal weight: 10.0000 chunk 700 optimal weight: 3.9990 chunk 897 optimal weight: 8.9990 chunk 695 optimal weight: 20.0000 chunk 1034 optimal weight: 8.9990 chunk 686 optimal weight: 10.0000 chunk 1224 optimal weight: 3.9990 chunk 766 optimal weight: 6.9990 chunk 746 optimal weight: 7.9990 chunk 565 optimal weight: 0.7980 overall best weight: 3.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 212 ASN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 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 355 ASN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN f 868 HIS B 195 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 87 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 190 HIS n 28 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.4648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 101867 Z= 0.197 Angle : 0.653 15.296 137834 Z= 0.332 Chirality : 0.043 0.301 15664 Planarity : 0.005 0.097 17841 Dihedral : 6.367 114.687 14186 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 17.19 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.25 % Favored : 91.62 % Rotamer: Outliers : 0.06 % Allowed : 1.70 % Favored : 98.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.28 (0.07), residues: 12785 helix: 0.20 (0.07), residues: 5757 sheet: -0.35 (0.12), residues: 1804 loop : -2.23 (0.08), residues: 5224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP a 22 HIS 0.014 0.001 HIS V 329 PHE 0.025 0.001 PHE A 355 TYR 0.037 0.001 TYR r 40 ARG 0.008 0.000 ARG H 219 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1001 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 995 time to evaluate : 9.514 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 583 MET cc_start: 0.9671 (mmm) cc_final: 0.9443 (mmm) REVERT: U 588 MET cc_start: 0.9076 (mmp) cc_final: 0.8091 (mmp) REVERT: U 654 MET cc_start: 0.9314 (mmp) cc_final: 0.8964 (mmm) REVERT: U 885 MET cc_start: 0.8612 (mtt) cc_final: 0.7942 (mmm) REVERT: V 176 MET cc_start: 0.7895 (tpp) cc_final: 0.7570 (mmm) REVERT: V 463 MET cc_start: 0.6249 (tmm) cc_final: 0.5400 (tmm) REVERT: V 478 GLN cc_start: 0.9197 (pt0) cc_final: 0.8737 (tp40) REVERT: V 489 MET cc_start: 0.9330 (mmp) cc_final: 0.9053 (mmp) REVERT: W 182 ARG cc_start: 0.2489 (tpt170) cc_final: 0.2182 (mtt180) REVERT: W 290 ILE cc_start: 0.5854 (tt) cc_final: 0.5509 (tt) REVERT: X 407 MET cc_start: 0.8551 (mmm) cc_final: 0.7992 (mmm) REVERT: Y 155 ASP cc_start: 0.9530 (m-30) cc_final: 0.9271 (p0) REVERT: Y 214 MET cc_start: 0.8708 (ptm) cc_final: 0.8298 (tpt) REVERT: Y 282 MET cc_start: 0.9531 (mtp) cc_final: 0.9162 (mtp) REVERT: Y 292 TYR cc_start: 0.8826 (p90) cc_final: 0.8617 (p90) REVERT: Z 243 GLN cc_start: 0.8297 (tp40) cc_final: 0.8013 (tp40) REVERT: Z 245 PHE cc_start: 0.8289 (m-80) cc_final: 0.7731 (m-80) REVERT: a 22 TRP cc_start: 0.5680 (m100) cc_final: 0.5360 (m-10) REVERT: a 123 LEU cc_start: 0.8861 (mm) cc_final: 0.8603 (pp) REVERT: a 150 SER cc_start: 0.7024 (t) cc_final: 0.6596 (p) REVERT: a 154 ARG cc_start: 0.8961 (mmp-170) cc_final: 0.8166 (ttp80) REVERT: a 280 MET cc_start: 0.8004 (mpp) cc_final: 0.7603 (ptp) REVERT: a 363 MET cc_start: 0.5098 (tmm) cc_final: 0.4582 (tmm) REVERT: b 1 MET cc_start: 0.1105 (mtt) cc_final: 0.0835 (ptp) REVERT: c 57 MET cc_start: 0.9693 (mtm) cc_final: 0.9418 (mtp) REVERT: c 133 PHE cc_start: 0.8810 (t80) cc_final: 0.8150 (t80) REVERT: c 156 VAL cc_start: 0.7446 (t) cc_final: 0.6939 (p) REVERT: c 158 ASP cc_start: 0.8256 (t0) cc_final: 0.7959 (t0) REVERT: c 167 MET cc_start: 0.7126 (tpp) cc_final: 0.6734 (tpp) REVERT: c 216 MET cc_start: 0.9184 (ptm) cc_final: 0.8747 (ptt) REVERT: c 292 MET cc_start: 0.9704 (mmp) cc_final: 0.9408 (mmm) REVERT: d 1 MET cc_start: 0.7782 (tpt) cc_final: 0.7427 (tmm) REVERT: d 75 MET cc_start: 0.7440 (tpp) cc_final: 0.7033 (tpp) REVERT: d 176 ASP cc_start: 0.9236 (t0) cc_final: 0.8549 (p0) REVERT: f 62 ARG cc_start: 0.6771 (mmt-90) cc_final: 0.5688 (tpt90) REVERT: f 131 MET cc_start: 0.7170 (mmp) cc_final: 0.6164 (mmp) REVERT: f 271 MET cc_start: 0.6137 (mmp) cc_final: 0.4713 (tmm) REVERT: f 330 PHE cc_start: 0.9170 (t80) cc_final: 0.8942 (t80) REVERT: f 340 MET cc_start: 0.5488 (mmt) cc_final: 0.4602 (pmm) REVERT: f 423 ASP cc_start: 0.3168 (p0) cc_final: 0.2538 (t70) REVERT: f 543 MET cc_start: 0.4245 (ptt) cc_final: 0.2450 (tmm) REVERT: f 761 MET cc_start: 0.7243 (tmm) cc_final: 0.6598 (tmm) REVERT: f 825 MET cc_start: 0.7670 (mtm) cc_final: 0.7463 (mtm) REVERT: A 256 MET cc_start: 0.9452 (mtp) cc_final: 0.9213 (mtp) REVERT: A 263 MET cc_start: 0.9104 (tmm) cc_final: 0.8863 (tmm) REVERT: A 292 ASP cc_start: 0.8656 (m-30) cc_final: 0.8155 (t0) REVERT: A 299 MET cc_start: 0.9502 (tmm) cc_final: 0.9161 (tmm) REVERT: A 332 MET cc_start: 0.9173 (mmm) cc_final: 0.8799 (mmm) REVERT: A 384 GLU cc_start: 0.9495 (mt-10) cc_final: 0.9285 (mt-10) REVERT: B 164 MET cc_start: 0.7583 (mtm) cc_final: 0.7143 (mpp) REVERT: B 174 MET cc_start: 0.8180 (mpp) cc_final: 0.7879 (mpp) REVERT: B 214 MET cc_start: 0.7759 (ttm) cc_final: 0.7369 (tpt) REVERT: B 285 ASP cc_start: 0.9402 (t0) cc_final: 0.9000 (p0) REVERT: B 309 MET cc_start: 0.9664 (mtp) cc_final: 0.9322 (mmm) REVERT: B 405 MET cc_start: 0.9011 (mmm) cc_final: 0.8702 (mmm) REVERT: B 412 MET cc_start: 0.7931 (mmt) cc_final: 0.7308 (mmm) REVERT: C 38 LYS cc_start: 0.9184 (mmpt) cc_final: 0.8935 (mtmm) REVERT: C 63 LEU cc_start: 0.7395 (tt) cc_final: 0.6905 (mp) REVERT: C 248 MET cc_start: 0.7170 (mtm) cc_final: 0.6752 (ptt) REVERT: C 288 ASN cc_start: 0.9485 (m-40) cc_final: 0.8820 (t0) REVERT: C 292 ILE cc_start: 0.8696 (mt) cc_final: 0.8265 (tp) REVERT: C 293 MET cc_start: 0.8565 (ttt) cc_final: 0.8054 (ttt) REVERT: C 351 MET cc_start: 0.9125 (tpp) cc_final: 0.8773 (tpp) REVERT: C 368 MET cc_start: 0.9645 (mmp) cc_final: 0.9394 (mmm) REVERT: C 391 MET cc_start: 0.5501 (mtp) cc_final: 0.5186 (mmt) REVERT: D 204 MET cc_start: 0.8263 (ptm) cc_final: 0.7309 (ppp) REVERT: D 214 MET cc_start: 0.9259 (ttm) cc_final: 0.8693 (mtm) REVERT: D 235 PHE cc_start: 0.8703 (m-80) cc_final: 0.8469 (m-80) REVERT: D 246 MET cc_start: 0.9537 (mtm) cc_final: 0.9224 (mtm) REVERT: D 291 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8456 (tp30) REVERT: D 384 MET cc_start: 0.9165 (mtm) cc_final: 0.8594 (mtp) REVERT: E 102 MET cc_start: 0.8687 (mtm) cc_final: 0.8305 (pmm) REVERT: E 108 MET cc_start: 0.8980 (mmp) cc_final: 0.8573 (mmm) REVERT: E 122 MET cc_start: 0.9515 (ttm) cc_final: 0.9153 (tmm) REVERT: E 232 MET cc_start: 0.9287 (tpt) cc_final: 0.8782 (tpp) REVERT: E 236 ASP cc_start: 0.9218 (m-30) cc_final: 0.8943 (p0) REVERT: E 258 MET cc_start: 0.9314 (mtm) cc_final: 0.9098 (mtm) REVERT: F 248 PHE cc_start: 0.8857 (t80) cc_final: 0.8599 (t80) REVERT: F 251 LEU cc_start: 0.9403 (tt) cc_final: 0.9195 (tt) REVERT: F 259 MET cc_start: 0.8945 (tmm) cc_final: 0.8596 (tmm) REVERT: F 291 ILE cc_start: 0.9604 (pt) cc_final: 0.9320 (mt) REVERT: F 366 MET cc_start: 0.9629 (ttm) cc_final: 0.8956 (tpt) REVERT: F 396 CYS cc_start: 0.9466 (m) cc_final: 0.9069 (t) REVERT: F 421 MET cc_start: 0.8966 (mmm) cc_final: 0.8647 (mmm) REVERT: G 39 SER cc_start: 0.9102 (p) cc_final: 0.8701 (m) REVERT: G 131 MET cc_start: 0.9019 (mpp) cc_final: 0.8543 (mpp) REVERT: G 224 ASN cc_start: 0.8943 (t0) cc_final: 0.8548 (p0) REVERT: H 74 LEU cc_start: 0.9129 (tp) cc_final: 0.8902 (tp) REVERT: H 208 ILE cc_start: 0.9333 (pt) cc_final: 0.9041 (mp) REVERT: I 60 PHE cc_start: 0.8486 (m-80) cc_final: 0.8185 (m-80) REVERT: I 137 ILE cc_start: 0.8472 (pt) cc_final: 0.8258 (pt) REVERT: I 174 MET cc_start: 0.9581 (ttp) cc_final: 0.9117 (ppp) REVERT: J 65 LEU cc_start: 0.9156 (mp) cc_final: 0.8823 (mt) REVERT: K 29 GLU cc_start: 0.9189 (mt-10) cc_final: 0.8598 (tt0) REVERT: K 78 MET cc_start: 0.9115 (ptt) cc_final: 0.8381 (ppp) REVERT: L 180 MET cc_start: 0.9274 (mtt) cc_final: 0.9014 (tpp) REVERT: M 7 TYR cc_start: 0.8124 (m-80) cc_final: 0.7908 (m-80) REVERT: M 66 LEU cc_start: 0.9176 (tt) cc_final: 0.8605 (mt) REVERT: M 98 PHE cc_start: 0.9190 (t80) cc_final: 0.8637 (t80) REVERT: M 184 MET cc_start: 0.9010 (mmp) cc_final: 0.8660 (tpp) REVERT: N 42 PHE cc_start: 0.9593 (m-80) cc_final: 0.9169 (m-80) REVERT: N 57 ASP cc_start: 0.9307 (m-30) cc_final: 0.9051 (m-30) REVERT: N 119 MET cc_start: 0.8125 (ptp) cc_final: 0.6671 (mtt) REVERT: O 29 LYS cc_start: 0.8415 (mttt) cc_final: 0.7931 (tptt) REVERT: O 135 MET cc_start: 0.8962 (tpt) cc_final: 0.8601 (tpp) REVERT: O 146 MET cc_start: 0.9009 (mtm) cc_final: 0.8607 (ptp) REVERT: O 150 GLU cc_start: 0.9322 (mp0) cc_final: 0.8906 (mp0) REVERT: P 14 MET cc_start: 0.9260 (tpp) cc_final: 0.8799 (tpp) REVERT: P 61 GLN cc_start: 0.9305 (tp-100) cc_final: 0.8844 (tp-100) REVERT: P 75 GLU cc_start: 0.9145 (tt0) cc_final: 0.8747 (tt0) REVERT: P 96 TYR cc_start: 0.8515 (t80) cc_final: 0.8038 (t80) REVERT: P 106 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8048 (mt-10) REVERT: P 144 GLU cc_start: 0.8846 (mp0) cc_final: 0.8050 (tt0) REVERT: P 204 MET cc_start: 0.8821 (mmp) cc_final: 0.8514 (mmm) REVERT: Q 38 MET cc_start: 0.8634 (mmp) cc_final: 0.8207 (mmm) REVERT: Q 44 LEU cc_start: 0.9593 (tp) cc_final: 0.9392 (tp) REVERT: Q 65 GLN cc_start: 0.9253 (mm-40) cc_final: 0.8846 (mm-40) REVERT: Q 118 MET cc_start: 0.8662 (tpp) cc_final: 0.8236 (tpp) REVERT: R 67 GLU cc_start: 0.9795 (tm-30) cc_final: 0.9564 (tp30) REVERT: R 86 MET cc_start: 0.9447 (mmm) cc_final: 0.9037 (tpp) REVERT: R 100 MET cc_start: 0.8841 (mmm) cc_final: 0.8527 (mmm) REVERT: R 160 ILE cc_start: 0.9577 (mm) cc_final: 0.9311 (tt) REVERT: S 69 GLU cc_start: 0.9315 (mt-10) cc_final: 0.8776 (mm-30) REVERT: S 91 MET cc_start: 0.9278 (ptm) cc_final: 0.8982 (ptt) REVERT: T 5 MET cc_start: 0.7554 (mmt) cc_final: 0.7092 (tpp) REVERT: T 26 MET cc_start: 0.8745 (ttm) cc_final: 0.8348 (ttt) REVERT: T 39 ILE cc_start: 0.9205 (pt) cc_final: 0.8895 (pt) REVERT: T 173 MET cc_start: 0.9349 (tpp) cc_final: 0.9069 (ttm) REVERT: g 80 MET cc_start: 0.8287 (mmm) cc_final: 0.8058 (mmm) REVERT: g 83 MET cc_start: 0.9563 (tpt) cc_final: 0.9245 (tpt) REVERT: g 114 LEU cc_start: 0.9834 (tt) cc_final: 0.9506 (mt) REVERT: h 7 SER cc_start: 0.8808 (m) cc_final: 0.8543 (p) REVERT: h 89 ARG cc_start: 0.9681 (tpp80) cc_final: 0.9131 (mmm160) REVERT: h 118 MET cc_start: 0.9360 (mtp) cc_final: 0.9151 (mtp) REVERT: i 70 GLU cc_start: 0.9288 (mp0) cc_final: 0.9073 (pm20) REVERT: i 89 GLU cc_start: 0.9613 (tp30) cc_final: 0.9299 (tp30) REVERT: i 114 LEU cc_start: 0.9652 (tp) cc_final: 0.9361 (pp) REVERT: j 56 GLU cc_start: 0.8549 (pm20) cc_final: 0.8134 (mm-30) REVERT: j 61 LYS cc_start: 0.8953 (mtmt) cc_final: 0.8642 (mttt) REVERT: j 71 MET cc_start: 0.9131 (tmm) cc_final: 0.8874 (tmm) REVERT: l 26 MET cc_start: 0.9120 (mmt) cc_final: 0.8678 (mmm) REVERT: m 27 MET cc_start: 0.9414 (mtt) cc_final: 0.8914 (mmm) REVERT: n 4 MET cc_start: 0.8878 (tmm) cc_final: 0.8052 (tmm) REVERT: n 95 MET cc_start: 0.8698 (mmm) cc_final: 0.7183 (ptp) REVERT: n 116 MET cc_start: 0.9124 (mpp) cc_final: 0.8795 (mpp) REVERT: n 119 MET cc_start: 0.7835 (ptp) cc_final: 0.7624 (ptp) REVERT: o 64 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8488 (tm-30) REVERT: o 72 ARG cc_start: 0.8184 (mpp80) cc_final: 0.7382 (mpp80) REVERT: o 84 LYS cc_start: 0.8786 (pttp) cc_final: 0.8098 (pttp) REVERT: o 85 GLN cc_start: 0.9369 (tm-30) cc_final: 0.9165 (tm-30) REVERT: o 124 TYR cc_start: 0.8569 (p90) cc_final: 0.7808 (p90) REVERT: o 135 MET cc_start: 0.9607 (tpp) cc_final: 0.9342 (tpt) REVERT: o 146 MET cc_start: 0.9486 (mmp) cc_final: 0.9168 (mmm) REVERT: p 12 MET cc_start: 0.9385 (ttm) cc_final: 0.8636 (tmm) REVERT: p 34 MET cc_start: 0.9392 (tmm) cc_final: 0.9144 (tmm) REVERT: p 45 MET cc_start: 0.7951 (mmm) cc_final: 0.7717 (mmp) REVERT: p 146 MET cc_start: 0.9616 (mtm) cc_final: 0.9142 (mtp) REVERT: p 158 MET cc_start: 0.7308 (tpp) cc_final: 0.6924 (tpp) REVERT: p 171 MET cc_start: 0.9695 (mmm) cc_final: 0.9026 (mmp) REVERT: q 1 MET cc_start: 0.8913 (tpt) cc_final: 0.8629 (tmm) REVERT: q 40 GLU cc_start: 0.9341 (mm-30) cc_final: 0.8535 (tm-30) REVERT: q 69 MET cc_start: 0.8758 (tpp) cc_final: 0.8429 (tpp) REVERT: q 101 ASN cc_start: 0.9483 (p0) cc_final: 0.9126 (p0) REVERT: q 118 MET cc_start: 0.9783 (mtp) cc_final: 0.9211 (tpp) REVERT: q 124 LEU cc_start: 0.9561 (tp) cc_final: 0.9319 (tp) REVERT: q 129 PHE cc_start: 0.9174 (p90) cc_final: 0.8789 (p90) REVERT: r 97 MET cc_start: 0.8645 (ttt) cc_final: 0.8183 (ppp) REVERT: r 175 ASN cc_start: 0.9148 (m-40) cc_final: 0.8876 (m-40) REVERT: s 150 ASP cc_start: 0.8580 (m-30) cc_final: 0.8335 (m-30) REVERT: t 3 ASN cc_start: 0.9129 (m-40) cc_final: 0.8641 (p0) REVERT: t 43 MET cc_start: 0.7431 (tmm) cc_final: 0.7111 (tmm) REVERT: t 67 LEU cc_start: 0.9646 (mm) cc_final: 0.9382 (pp) REVERT: t 96 MET cc_start: 0.9677 (mmp) cc_final: 0.9132 (tpt) REVERT: t 103 MET cc_start: 0.8832 (tmm) cc_final: 0.8529 (tmm) REVERT: t 160 LEU cc_start: 0.9451 (mt) cc_final: 0.9138 (tp) REVERT: t 173 MET cc_start: 0.9596 (mmt) cc_final: 0.9332 (mmm) REVERT: t 184 TYR cc_start: 0.8304 (t80) cc_final: 0.7623 (t80) outliers start: 6 outliers final: 4 residues processed: 1001 average time/residue: 0.8882 time to fit residues: 1556.2234 Evaluate side-chains 787 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 783 time to evaluate : 9.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 757 optimal weight: 10.0000 chunk 488 optimal weight: 0.0470 chunk 731 optimal weight: 0.7980 chunk 368 optimal weight: 7.9990 chunk 240 optimal weight: 0.6980 chunk 237 optimal weight: 2.9990 chunk 778 optimal weight: 5.9990 chunk 833 optimal weight: 20.0000 chunk 605 optimal weight: 0.0470 chunk 114 optimal weight: 8.9990 chunk 962 optimal weight: 20.0000 overall best weight: 0.9178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 876 GLN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 291 HIS Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 219 HIS ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 290 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 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 355 ASN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 182 GLN ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 121 ASN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS Q 87 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN S 108 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 89 HIS g 90 GLN ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7706 moved from start: 0.4836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.077 101867 Z= 0.158 Angle : 0.652 14.638 137834 Z= 0.325 Chirality : 0.044 0.238 15664 Planarity : 0.004 0.096 17841 Dihedral : 6.225 115.725 14186 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.44 % Favored : 92.46 % Rotamer: Outliers : 0.05 % Allowed : 1.06 % Favored : 98.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.08), residues: 12785 helix: 0.34 (0.07), residues: 5731 sheet: -0.29 (0.12), residues: 1867 loop : -2.20 (0.08), residues: 5187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP a 22 HIS 0.009 0.001 HIS C 90 PHE 0.027 0.001 PHE l 87 TYR 0.028 0.001 TYR a 238 ARG 0.006 0.000 ARG f 785 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1059 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1054 time to evaluate : 9.796 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 588 MET cc_start: 0.9059 (mmp) cc_final: 0.8733 (mmm) REVERT: U 654 MET cc_start: 0.9278 (mmp) cc_final: 0.8872 (mmm) REVERT: U 885 MET cc_start: 0.8601 (mtt) cc_final: 0.7938 (mmm) REVERT: V 176 MET cc_start: 0.7975 (tpp) cc_final: 0.7684 (mmm) REVERT: V 429 ASP cc_start: 0.6598 (m-30) cc_final: 0.6270 (m-30) REVERT: V 463 MET cc_start: 0.6224 (tmm) cc_final: 0.5359 (tmm) REVERT: V 489 MET cc_start: 0.9297 (mmp) cc_final: 0.8963 (mmp) REVERT: V 494 MET cc_start: 0.7624 (mmm) cc_final: 0.7230 (mmm) REVERT: W 182 ARG cc_start: 0.2673 (tpt170) cc_final: 0.2347 (mtt180) REVERT: X 407 MET cc_start: 0.8552 (mmm) cc_final: 0.7999 (mmm) REVERT: Y 155 ASP cc_start: 0.9523 (m-30) cc_final: 0.9273 (p0) REVERT: Y 214 MET cc_start: 0.8688 (ptm) cc_final: 0.8298 (tpt) REVERT: Y 282 MET cc_start: 0.9507 (mtp) cc_final: 0.9127 (mtp) REVERT: Y 292 TYR cc_start: 0.8786 (p90) cc_final: 0.8557 (p90) REVERT: Z 243 GLN cc_start: 0.8307 (tp40) cc_final: 0.8032 (tp40) REVERT: Z 245 PHE cc_start: 0.8221 (m-80) cc_final: 0.7678 (m-80) REVERT: a 22 TRP cc_start: 0.5685 (m100) cc_final: 0.5355 (m-10) REVERT: a 123 LEU cc_start: 0.8863 (mm) cc_final: 0.8615 (pp) REVERT: a 150 SER cc_start: 0.6608 (t) cc_final: 0.6288 (p) REVERT: a 163 TYR cc_start: 0.7184 (m-10) cc_final: 0.6785 (m-10) REVERT: a 280 MET cc_start: 0.7978 (mpp) cc_final: 0.7691 (ptp) REVERT: a 363 MET cc_start: 0.4998 (tmm) cc_final: 0.4480 (ttp) REVERT: b 1 MET cc_start: 0.1609 (mtt) cc_final: 0.1351 (ptp) REVERT: b 52 ILE cc_start: 0.2427 (tp) cc_final: 0.1742 (tp) REVERT: c 133 PHE cc_start: 0.8862 (t80) cc_final: 0.8191 (t80) REVERT: c 158 ASP cc_start: 0.8326 (t0) cc_final: 0.8118 (t0) REVERT: c 167 MET cc_start: 0.7069 (tpp) cc_final: 0.6726 (tpp) REVERT: c 216 MET cc_start: 0.9145 (ptm) cc_final: 0.8668 (ptt) REVERT: c 292 MET cc_start: 0.9669 (mmp) cc_final: 0.9427 (mmm) REVERT: c 303 MET cc_start: 0.7822 (ppp) cc_final: 0.7382 (ppp) REVERT: d 1 MET cc_start: 0.7594 (tpt) cc_final: 0.7370 (tmm) REVERT: d 75 MET cc_start: 0.7568 (tpp) cc_final: 0.7177 (tpp) REVERT: d 176 ASP cc_start: 0.9180 (t0) cc_final: 0.8458 (p0) REVERT: d 208 ASP cc_start: 0.8638 (t0) cc_final: 0.8201 (m-30) REVERT: f 62 ARG cc_start: 0.5963 (mmt-90) cc_final: 0.4866 (tpt90) REVERT: f 131 MET cc_start: 0.7054 (mmp) cc_final: 0.5805 (mmp) REVERT: f 271 MET cc_start: 0.6218 (mmp) cc_final: 0.4802 (tmm) REVERT: f 543 MET cc_start: 0.4377 (ptt) cc_final: 0.2579 (tmm) REVERT: f 761 MET cc_start: 0.7253 (tmm) cc_final: 0.6580 (tmm) REVERT: f 825 MET cc_start: 0.7531 (mtm) cc_final: 0.7319 (mtm) REVERT: A 163 MET cc_start: 0.9332 (mmm) cc_final: 0.9106 (ppp) REVERT: A 164 MET cc_start: 0.8799 (ptm) cc_final: 0.8504 (ptm) REVERT: A 256 MET cc_start: 0.9431 (mtp) cc_final: 0.9219 (mtp) REVERT: A 263 MET cc_start: 0.9088 (tmm) cc_final: 0.8843 (tmm) REVERT: A 299 MET cc_start: 0.9511 (tmm) cc_final: 0.9159 (tmm) REVERT: A 332 MET cc_start: 0.9178 (mmm) cc_final: 0.8789 (mmm) REVERT: A 384 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9288 (mt-10) REVERT: B 164 MET cc_start: 0.7568 (mtm) cc_final: 0.7150 (mpp) REVERT: B 214 MET cc_start: 0.7763 (ttm) cc_final: 0.7444 (tpt) REVERT: B 255 LEU cc_start: 0.9232 (mm) cc_final: 0.8915 (mm) REVERT: B 284 ILE cc_start: 0.9512 (mp) cc_final: 0.9193 (tp) REVERT: B 309 MET cc_start: 0.9657 (mtp) cc_final: 0.9301 (mmm) REVERT: B 405 MET cc_start: 0.9011 (mmm) cc_final: 0.8692 (mmm) REVERT: B 412 MET cc_start: 0.8069 (mmt) cc_final: 0.7468 (mmm) REVERT: C 38 LYS cc_start: 0.9157 (mmpt) cc_final: 0.8911 (mtmm) REVERT: C 63 LEU cc_start: 0.7370 (tt) cc_final: 0.6877 (mp) REVERT: C 248 MET cc_start: 0.6996 (mtm) cc_final: 0.5952 (ptt) REVERT: C 273 MET cc_start: 0.9123 (ttt) cc_final: 0.8600 (ttt) REVERT: C 288 ASN cc_start: 0.9519 (m-40) cc_final: 0.8881 (t0) REVERT: C 292 ILE cc_start: 0.8683 (mt) cc_final: 0.8130 (tt) REVERT: C 293 MET cc_start: 0.8552 (ttt) cc_final: 0.7625 (ttt) REVERT: C 349 GLU cc_start: 0.9405 (mm-30) cc_final: 0.9100 (mm-30) REVERT: C 351 MET cc_start: 0.9047 (tpp) cc_final: 0.8653 (tpp) REVERT: C 368 MET cc_start: 0.9621 (mmp) cc_final: 0.9368 (mmm) REVERT: C 391 MET cc_start: 0.5370 (mtp) cc_final: 0.5059 (mmt) REVERT: D 65 GLN cc_start: 0.8227 (tp-100) cc_final: 0.7942 (mm110) REVERT: D 204 MET cc_start: 0.8330 (ptm) cc_final: 0.7584 (ppp) REVERT: D 214 MET cc_start: 0.9261 (ttm) cc_final: 0.8746 (mtm) REVERT: D 235 PHE cc_start: 0.8567 (m-80) cc_final: 0.8340 (m-80) REVERT: D 246 MET cc_start: 0.9558 (mtm) cc_final: 0.9244 (mtm) REVERT: D 291 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8463 (tp30) REVERT: D 384 MET cc_start: 0.9175 (mtm) cc_final: 0.8594 (mtp) REVERT: E 102 MET cc_start: 0.8779 (mtm) cc_final: 0.8368 (pmm) REVERT: E 108 MET cc_start: 0.8991 (mmp) cc_final: 0.8584 (mmm) REVERT: E 122 MET cc_start: 0.9508 (ttm) cc_final: 0.9133 (tmm) REVERT: E 232 MET cc_start: 0.9194 (tpt) cc_final: 0.8321 (tmm) REVERT: E 236 ASP cc_start: 0.9258 (m-30) cc_final: 0.8903 (p0) REVERT: E 258 MET cc_start: 0.9326 (mtm) cc_final: 0.9107 (mtm) REVERT: E 277 MET cc_start: 0.9084 (mtt) cc_final: 0.8778 (mmm) REVERT: F 291 ILE cc_start: 0.9612 (pt) cc_final: 0.9252 (mt) REVERT: F 366 MET cc_start: 0.9622 (ttm) cc_final: 0.8893 (tpp) REVERT: F 396 CYS cc_start: 0.9444 (m) cc_final: 0.9034 (t) REVERT: F 421 MET cc_start: 0.8971 (mmm) cc_final: 0.8757 (mmm) REVERT: G 39 SER cc_start: 0.9081 (p) cc_final: 0.8674 (m) REVERT: G 131 MET cc_start: 0.9030 (mpp) cc_final: 0.8573 (mpp) REVERT: G 138 MET cc_start: 0.8502 (tpt) cc_final: 0.8228 (tpt) REVERT: G 159 TYR cc_start: 0.8726 (t80) cc_final: 0.8483 (t80) REVERT: G 224 ASN cc_start: 0.8964 (t0) cc_final: 0.8587 (p0) REVERT: H 120 GLU cc_start: 0.9514 (tm-30) cc_final: 0.9183 (pp20) REVERT: H 208 ILE cc_start: 0.9306 (pt) cc_final: 0.9040 (mp) REVERT: I 60 PHE cc_start: 0.8516 (m-80) cc_final: 0.8222 (m-80) REVERT: I 136 TYR cc_start: 0.9000 (m-80) cc_final: 0.8268 (m-80) REVERT: I 174 MET cc_start: 0.9612 (ttp) cc_final: 0.9283 (ppp) REVERT: J 65 LEU cc_start: 0.9120 (mp) cc_final: 0.8916 (mm) REVERT: J 100 ASP cc_start: 0.8969 (m-30) cc_final: 0.8666 (t70) REVERT: J 211 MET cc_start: 0.8417 (tmm) cc_final: 0.7988 (tmm) REVERT: J 217 LEU cc_start: 0.8769 (pt) cc_final: 0.8314 (tp) REVERT: K 29 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8603 (tt0) REVERT: K 65 GLU cc_start: 0.8881 (pm20) cc_final: 0.8636 (pm20) REVERT: K 78 MET cc_start: 0.9120 (ptt) cc_final: 0.8347 (ppp) REVERT: K 157 ASP cc_start: 0.8647 (t0) cc_final: 0.7954 (t0) REVERT: K 189 MET cc_start: 0.8449 (mmm) cc_final: 0.8214 (mmm) REVERT: L 180 MET cc_start: 0.9272 (mtt) cc_final: 0.9036 (tpp) REVERT: M 7 TYR cc_start: 0.8068 (m-80) cc_final: 0.7285 (m-80) REVERT: M 66 LEU cc_start: 0.9112 (tt) cc_final: 0.8539 (mt) REVERT: M 98 PHE cc_start: 0.9176 (t80) cc_final: 0.8543 (t80) REVERT: M 184 MET cc_start: 0.8905 (mmp) cc_final: 0.8671 (tpp) REVERT: N 57 ASP cc_start: 0.9278 (m-30) cc_final: 0.9019 (m-30) REVERT: N 119 MET cc_start: 0.8038 (ptp) cc_final: 0.6572 (mtt) REVERT: N 120 MET cc_start: 0.8881 (ppp) cc_final: 0.8369 (ptp) REVERT: O 29 LYS cc_start: 0.8339 (mttt) cc_final: 0.7820 (tptt) REVERT: O 135 MET cc_start: 0.8776 (tpt) cc_final: 0.8417 (tpp) REVERT: O 146 MET cc_start: 0.8886 (mtm) cc_final: 0.8572 (ptp) REVERT: O 150 GLU cc_start: 0.9338 (mp0) cc_final: 0.8924 (mp0) REVERT: P 14 MET cc_start: 0.9228 (tpp) cc_final: 0.8772 (tpp) REVERT: P 61 GLN cc_start: 0.9230 (tp-100) cc_final: 0.8799 (tp-100) REVERT: P 75 GLU cc_start: 0.9127 (tt0) cc_final: 0.8755 (tt0) REVERT: P 96 TYR cc_start: 0.8387 (t80) cc_final: 0.8148 (t80) REVERT: P 106 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8068 (mt-10) REVERT: P 144 GLU cc_start: 0.8779 (mp0) cc_final: 0.8012 (tt0) REVERT: P 171 MET cc_start: 0.9035 (tpp) cc_final: 0.8491 (ttt) REVERT: P 204 MET cc_start: 0.9023 (mmp) cc_final: 0.8671 (mmm) REVERT: Q 38 MET cc_start: 0.8693 (mmp) cc_final: 0.8228 (mmm) REVERT: Q 40 GLU cc_start: 0.9461 (mm-30) cc_final: 0.9085 (pp20) REVERT: Q 61 GLN cc_start: 0.9490 (pp30) cc_final: 0.9255 (pp30) REVERT: Q 165 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9107 (mm-30) REVERT: R 67 GLU cc_start: 0.9801 (tm-30) cc_final: 0.9393 (tp30) REVERT: R 86 MET cc_start: 0.9407 (mmm) cc_final: 0.9060 (tpp) REVERT: R 160 ILE cc_start: 0.9595 (mm) cc_final: 0.9316 (tt) REVERT: S 69 GLU cc_start: 0.9316 (mt-10) cc_final: 0.8771 (mm-30) REVERT: S 91 MET cc_start: 0.9246 (ptm) cc_final: 0.8949 (ptt) REVERT: T 26 MET cc_start: 0.8724 (ttm) cc_final: 0.8502 (ttt) REVERT: T 39 ILE cc_start: 0.9183 (pt) cc_final: 0.8789 (pt) REVERT: T 173 MET cc_start: 0.9319 (tpp) cc_final: 0.9025 (ttm) REVERT: g 83 MET cc_start: 0.9531 (tpt) cc_final: 0.9315 (tpt) REVERT: g 96 TYR cc_start: 0.9490 (t80) cc_final: 0.9250 (t80) REVERT: g 114 LEU cc_start: 0.9830 (tt) cc_final: 0.9557 (mt) REVERT: h 7 SER cc_start: 0.8628 (m) cc_final: 0.8306 (p) REVERT: h 89 ARG cc_start: 0.9641 (tpp80) cc_final: 0.9103 (mmm160) REVERT: i 89 GLU cc_start: 0.9563 (tp30) cc_final: 0.9273 (tp30) REVERT: i 114 LEU cc_start: 0.9639 (tp) cc_final: 0.9338 (pp) REVERT: j 61 LYS cc_start: 0.8989 (mtmt) cc_final: 0.8656 (mttt) REVERT: j 71 MET cc_start: 0.9059 (tmm) cc_final: 0.8729 (tmm) REVERT: k 20 ARG cc_start: 0.8329 (ptp90) cc_final: 0.7794 (tpt170) REVERT: k 101 PHE cc_start: 0.9615 (t80) cc_final: 0.9350 (t80) REVERT: k 225 ASN cc_start: 0.9170 (p0) cc_final: 0.8847 (p0) REVERT: l 26 MET cc_start: 0.9112 (mmt) cc_final: 0.8655 (mmm) REVERT: m 27 MET cc_start: 0.9363 (mtt) cc_final: 0.8863 (mmm) REVERT: n 4 MET cc_start: 0.8784 (tmm) cc_final: 0.8280 (tmm) REVERT: n 116 MET cc_start: 0.9036 (mpp) cc_final: 0.8681 (mpp) REVERT: n 120 MET cc_start: 0.8731 (ppp) cc_final: 0.8110 (ppp) REVERT: n 143 TYR cc_start: 0.9426 (t80) cc_final: 0.8907 (t80) REVERT: n 147 MET cc_start: 0.7192 (mtp) cc_final: 0.6454 (ttm) REVERT: o 30 ASN cc_start: 0.9455 (t0) cc_final: 0.9202 (m110) REVERT: o 64 GLU cc_start: 0.8956 (tm-30) cc_final: 0.8567 (tm-30) REVERT: o 72 ARG cc_start: 0.7812 (mpp80) cc_final: 0.7554 (mpp80) REVERT: o 84 LYS cc_start: 0.8815 (pttp) cc_final: 0.8162 (pttp) REVERT: o 85 GLN cc_start: 0.9371 (tm-30) cc_final: 0.9145 (tm-30) REVERT: o 124 TYR cc_start: 0.8421 (p90) cc_final: 0.7855 (p90) REVERT: p 12 MET cc_start: 0.9342 (ttm) cc_final: 0.8582 (tmm) REVERT: p 34 MET cc_start: 0.9327 (tmm) cc_final: 0.9085 (tmm) REVERT: p 45 MET cc_start: 0.7914 (mmm) cc_final: 0.7695 (mmp) REVERT: p 59 ASP cc_start: 0.8742 (m-30) cc_final: 0.8504 (m-30) REVERT: p 146 MET cc_start: 0.9602 (mtm) cc_final: 0.8993 (mtp) REVERT: p 158 MET cc_start: 0.7498 (tpp) cc_final: 0.7078 (tpp) REVERT: p 171 MET cc_start: 0.9710 (mmm) cc_final: 0.8938 (mmp) REVERT: q 1 MET cc_start: 0.8910 (tpt) cc_final: 0.8687 (tmm) REVERT: q 40 GLU cc_start: 0.9280 (mm-30) cc_final: 0.8513 (tm-30) REVERT: q 69 MET cc_start: 0.8820 (tpp) cc_final: 0.8484 (tpp) REVERT: q 101 ASN cc_start: 0.9468 (p0) cc_final: 0.9082 (p0) REVERT: q 102 LEU cc_start: 0.9476 (pp) cc_final: 0.9268 (pp) REVERT: q 118 MET cc_start: 0.9771 (mtp) cc_final: 0.9166 (tpp) REVERT: q 129 PHE cc_start: 0.9084 (p90) cc_final: 0.8654 (p90) REVERT: r 97 MET cc_start: 0.8546 (ttt) cc_final: 0.8169 (tmm) REVERT: r 181 GLU cc_start: 0.9013 (mp0) cc_final: 0.8715 (pm20) REVERT: s 150 ASP cc_start: 0.8428 (m-30) cc_final: 0.8205 (m-30) REVERT: s 213 ASP cc_start: 0.5810 (m-30) cc_final: 0.3607 (t0) REVERT: t 3 ASN cc_start: 0.8887 (m-40) cc_final: 0.8528 (p0) REVERT: t 43 MET cc_start: 0.7545 (tmm) cc_final: 0.6645 (tmm) REVERT: t 67 LEU cc_start: 0.9647 (mm) cc_final: 0.9375 (pp) REVERT: t 96 MET cc_start: 0.9675 (mmp) cc_final: 0.9119 (tpt) REVERT: t 103 MET cc_start: 0.8826 (tmm) cc_final: 0.8498 (tmm) REVERT: t 127 MET cc_start: 0.8207 (ptp) cc_final: 0.6787 (ttp) REVERT: t 173 MET cc_start: 0.9636 (mmt) cc_final: 0.9399 (mmm) REVERT: t 184 TYR cc_start: 0.8223 (t80) cc_final: 0.7690 (t80) outliers start: 5 outliers final: 4 residues processed: 1059 average time/residue: 0.8775 time to fit residues: 1622.1909 Evaluate side-chains 837 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 833 time to evaluate : 9.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 1113 optimal weight: 9.9990 chunk 1172 optimal weight: 5.9990 chunk 1069 optimal weight: 6.9990 chunk 1140 optimal weight: 8.9990 chunk 686 optimal weight: 1.9990 chunk 496 optimal weight: 5.9990 chunk 895 optimal weight: 0.8980 chunk 350 optimal weight: 7.9990 chunk 1030 optimal weight: 5.9990 chunk 1078 optimal weight: 10.0000 chunk 1136 optimal weight: 5.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 287 HIS ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 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 355 ASN ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN B 207 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN Q 87 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7758 moved from start: 0.5011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 101867 Z= 0.220 Angle : 0.668 14.602 137834 Z= 0.340 Chirality : 0.043 0.316 15664 Planarity : 0.005 0.095 17841 Dihedral : 6.246 115.849 14186 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 17.65 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.37 % Favored : 91.52 % Rotamer: Outliers : 0.05 % Allowed : 0.73 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.08), residues: 12785 helix: 0.41 (0.07), residues: 5740 sheet: -0.28 (0.12), residues: 1850 loop : -2.15 (0.08), residues: 5195 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP a 22 HIS 0.007 0.001 HIS C 90 PHE 0.025 0.002 PHE l 87 TYR 0.031 0.001 TYR r 136 ARG 0.009 0.001 ARG g 132 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 971 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 966 time to evaluate : 9.578 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 69 TYR cc_start: 0.8580 (t80) cc_final: 0.8359 (t80) REVERT: U 208 LEU cc_start: 0.9009 (tt) cc_final: 0.8781 (mt) REVERT: U 520 MET cc_start: 0.8307 (mmp) cc_final: 0.7666 (mmt) REVERT: U 588 MET cc_start: 0.8982 (mmp) cc_final: 0.8710 (mmm) REVERT: U 654 MET cc_start: 0.9290 (mmp) cc_final: 0.8992 (mmm) REVERT: U 772 TRP cc_start: 0.8161 (t-100) cc_final: 0.7940 (t-100) REVERT: U 885 MET cc_start: 0.8645 (mtt) cc_final: 0.7962 (mmm) REVERT: V 100 MET cc_start: 0.7344 (mpp) cc_final: 0.7129 (mpp) REVERT: V 176 MET cc_start: 0.8268 (tpp) cc_final: 0.7831 (mmm) REVERT: V 200 ARG cc_start: 0.6626 (ttt180) cc_final: 0.5768 (ttt90) REVERT: V 398 LEU cc_start: 0.9099 (mm) cc_final: 0.8894 (mm) REVERT: V 489 MET cc_start: 0.9335 (mmp) cc_final: 0.9026 (mmp) REVERT: V 494 MET cc_start: 0.7738 (mmm) cc_final: 0.7183 (mmm) REVERT: W 182 ARG cc_start: 0.2326 (tpt170) cc_final: 0.2040 (mtt180) REVERT: W 190 MET cc_start: 0.2425 (ttt) cc_final: 0.2173 (ttt) REVERT: W 290 ILE cc_start: 0.6326 (tt) cc_final: 0.6078 (mt) REVERT: X 407 MET cc_start: 0.8629 (mmm) cc_final: 0.8095 (mmm) REVERT: Y 155 ASP cc_start: 0.9531 (m-30) cc_final: 0.9281 (p0) REVERT: Y 214 MET cc_start: 0.8715 (ptm) cc_final: 0.8341 (tpt) REVERT: Y 282 MET cc_start: 0.9511 (mtp) cc_final: 0.9156 (mtp) REVERT: Y 292 TYR cc_start: 0.8792 (p90) cc_final: 0.8517 (p90) REVERT: Y 319 MET cc_start: 0.8698 (mmp) cc_final: 0.8185 (mmp) REVERT: Z 63 LYS cc_start: 0.8760 (mttm) cc_final: 0.8520 (tptp) REVERT: Z 243 GLN cc_start: 0.8321 (tp40) cc_final: 0.8033 (tp40) REVERT: Z 245 PHE cc_start: 0.8251 (m-80) cc_final: 0.7715 (m-80) REVERT: a 22 TRP cc_start: 0.5640 (m100) cc_final: 0.5308 (m-10) REVERT: a 123 LEU cc_start: 0.8874 (mm) cc_final: 0.8618 (pp) REVERT: a 150 SER cc_start: 0.7205 (t) cc_final: 0.6859 (p) REVERT: a 154 ARG cc_start: 0.8860 (mmp-170) cc_final: 0.8055 (ttp-170) REVERT: a 280 MET cc_start: 0.8036 (mpp) cc_final: 0.7819 (ptp) REVERT: b 1 MET cc_start: 0.0444 (mtt) cc_final: 0.0217 (ptp) REVERT: c 57 MET cc_start: 0.9676 (mtm) cc_final: 0.9398 (mtp) REVERT: c 133 PHE cc_start: 0.8758 (t80) cc_final: 0.8047 (t80) REVERT: c 141 VAL cc_start: 0.9521 (t) cc_final: 0.9237 (m) REVERT: c 156 VAL cc_start: 0.7389 (t) cc_final: 0.6879 (p) REVERT: c 167 MET cc_start: 0.6731 (tpp) cc_final: 0.6368 (tpp) REVERT: c 216 MET cc_start: 0.9160 (ptm) cc_final: 0.8727 (ptt) REVERT: c 292 MET cc_start: 0.9670 (mmp) cc_final: 0.9434 (mmm) REVERT: d 1 MET cc_start: 0.7598 (tpt) cc_final: 0.7281 (tmm) REVERT: d 75 MET cc_start: 0.7589 (tpp) cc_final: 0.7072 (tpp) REVERT: d 176 ASP cc_start: 0.9216 (t0) cc_final: 0.8546 (p0) REVERT: f 62 ARG cc_start: 0.5847 (mmt-90) cc_final: 0.4712 (tpt90) REVERT: f 131 MET cc_start: 0.7054 (mmp) cc_final: 0.5793 (mmp) REVERT: f 196 MET cc_start: 0.4818 (mmp) cc_final: 0.4300 (ttt) REVERT: f 271 MET cc_start: 0.6388 (mmp) cc_final: 0.4906 (tmm) REVERT: f 543 MET cc_start: 0.4570 (ptt) cc_final: 0.2761 (tmm) REVERT: f 761 MET cc_start: 0.7439 (tmm) cc_final: 0.6694 (tmm) REVERT: A 163 MET cc_start: 0.9292 (mmm) cc_final: 0.9055 (ppp) REVERT: A 164 MET cc_start: 0.8970 (ptm) cc_final: 0.8447 (ptm) REVERT: A 256 MET cc_start: 0.9491 (mtp) cc_final: 0.9286 (mtp) REVERT: A 263 MET cc_start: 0.9035 (tmm) cc_final: 0.8808 (tmm) REVERT: A 299 MET cc_start: 0.9524 (tmm) cc_final: 0.9167 (tmm) REVERT: A 332 MET cc_start: 0.9225 (mmm) cc_final: 0.8842 (mmm) REVERT: A 384 GLU cc_start: 0.9477 (mt-10) cc_final: 0.9266 (mt-10) REVERT: B 164 MET cc_start: 0.7594 (mtm) cc_final: 0.7146 (mpp) REVERT: B 191 ASP cc_start: 0.9097 (m-30) cc_final: 0.8826 (m-30) REVERT: B 214 MET cc_start: 0.7811 (ttm) cc_final: 0.7468 (tpt) REVERT: B 309 MET cc_start: 0.9674 (mtp) cc_final: 0.9324 (mmm) REVERT: B 405 MET cc_start: 0.9022 (mmm) cc_final: 0.8565 (mmp) REVERT: C 38 LYS cc_start: 0.9176 (mmpt) cc_final: 0.8907 (mtmm) REVERT: C 63 LEU cc_start: 0.7544 (tt) cc_final: 0.7022 (mp) REVERT: C 248 MET cc_start: 0.6916 (mtm) cc_final: 0.6530 (ptp) REVERT: C 288 ASN cc_start: 0.9444 (m-40) cc_final: 0.8793 (t0) REVERT: C 292 ILE cc_start: 0.8748 (mt) cc_final: 0.8332 (tp) REVERT: C 293 MET cc_start: 0.8576 (ttt) cc_final: 0.8085 (ttm) REVERT: C 351 MET cc_start: 0.9086 (tpp) cc_final: 0.8696 (tpp) REVERT: C 368 MET cc_start: 0.9639 (mmp) cc_final: 0.9387 (mmm) REVERT: C 391 MET cc_start: 0.5503 (mtp) cc_final: 0.5218 (mmt) REVERT: D 214 MET cc_start: 0.9268 (ttm) cc_final: 0.8723 (mtm) REVERT: D 235 PHE cc_start: 0.8940 (m-80) cc_final: 0.8689 (m-80) REVERT: D 246 MET cc_start: 0.9504 (mtm) cc_final: 0.9204 (mtm) REVERT: D 291 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8754 (mm-30) REVERT: D 384 MET cc_start: 0.9197 (mtm) cc_final: 0.8630 (mtp) REVERT: E 102 MET cc_start: 0.8759 (mtm) cc_final: 0.8384 (pmm) REVERT: E 108 MET cc_start: 0.9011 (mmp) cc_final: 0.8617 (mmm) REVERT: E 122 MET cc_start: 0.9513 (ttm) cc_final: 0.9127 (tmm) REVERT: E 232 MET cc_start: 0.9253 (tpt) cc_final: 0.8725 (tmm) REVERT: E 236 ASP cc_start: 0.9245 (m-30) cc_final: 0.8964 (p0) REVERT: F 248 PHE cc_start: 0.8863 (t80) cc_final: 0.8650 (t80) REVERT: F 259 MET cc_start: 0.8969 (tmm) cc_final: 0.8623 (tmm) REVERT: F 291 ILE cc_start: 0.9592 (pt) cc_final: 0.9300 (mt) REVERT: F 366 MET cc_start: 0.9650 (ttm) cc_final: 0.9013 (tpt) REVERT: F 396 CYS cc_start: 0.9473 (m) cc_final: 0.9082 (t) REVERT: F 421 MET cc_start: 0.8925 (mmm) cc_final: 0.8720 (mmm) REVERT: G 39 SER cc_start: 0.9096 (p) cc_final: 0.8701 (m) REVERT: G 131 MET cc_start: 0.8963 (mpp) cc_final: 0.8510 (mpp) REVERT: G 138 MET cc_start: 0.8574 (tpt) cc_final: 0.8369 (tpt) REVERT: G 224 ASN cc_start: 0.8970 (t0) cc_final: 0.8588 (p0) REVERT: H 74 LEU cc_start: 0.9157 (tp) cc_final: 0.8931 (tp) REVERT: H 208 ILE cc_start: 0.9343 (pt) cc_final: 0.9078 (mp) REVERT: I 60 PHE cc_start: 0.8299 (m-80) cc_final: 0.8050 (m-80) REVERT: I 136 TYR cc_start: 0.8989 (m-80) cc_final: 0.8226 (m-80) REVERT: J 100 ASP cc_start: 0.9065 (m-30) cc_final: 0.8763 (t70) REVERT: K 29 GLU cc_start: 0.9177 (mt-10) cc_final: 0.8689 (tt0) REVERT: K 65 GLU cc_start: 0.8880 (pm20) cc_final: 0.8578 (pm20) REVERT: K 78 MET cc_start: 0.9120 (ptt) cc_final: 0.8388 (ppp) REVERT: K 157 ASP cc_start: 0.8617 (t0) cc_final: 0.7968 (t0) REVERT: K 189 MET cc_start: 0.8230 (mmm) cc_final: 0.7998 (mmm) REVERT: L 180 MET cc_start: 0.9304 (mtt) cc_final: 0.9029 (tpp) REVERT: L 195 LEU cc_start: 0.9687 (tp) cc_final: 0.9473 (tt) REVERT: M 7 TYR cc_start: 0.8106 (m-80) cc_final: 0.7308 (m-80) REVERT: M 98 PHE cc_start: 0.9239 (t80) cc_final: 0.8626 (t80) REVERT: M 184 MET cc_start: 0.9375 (mmp) cc_final: 0.9039 (tpp) REVERT: N 42 PHE cc_start: 0.9632 (m-80) cc_final: 0.9332 (m-80) REVERT: N 119 MET cc_start: 0.7935 (ptp) cc_final: 0.6450 (mtt) REVERT: N 120 MET cc_start: 0.8930 (ppp) cc_final: 0.8379 (ptp) REVERT: O 29 LYS cc_start: 0.8356 (mttt) cc_final: 0.7892 (tptt) REVERT: O 135 MET cc_start: 0.8884 (tpt) cc_final: 0.8498 (tpp) REVERT: O 150 GLU cc_start: 0.9327 (mp0) cc_final: 0.8920 (mp0) REVERT: P 14 MET cc_start: 0.9226 (tpp) cc_final: 0.8780 (tpp) REVERT: P 61 GLN cc_start: 0.9323 (tp-100) cc_final: 0.8865 (tp-100) REVERT: P 75 GLU cc_start: 0.9142 (tt0) cc_final: 0.8753 (tt0) REVERT: P 96 TYR cc_start: 0.8487 (t80) cc_final: 0.8205 (t80) REVERT: P 106 GLU cc_start: 0.8328 (mt-10) cc_final: 0.8067 (mt-10) REVERT: P 144 GLU cc_start: 0.8870 (mp0) cc_final: 0.8085 (tt0) REVERT: P 204 MET cc_start: 0.8998 (mmp) cc_final: 0.8651 (mmm) REVERT: Q 38 MET cc_start: 0.8350 (mmp) cc_final: 0.8008 (mmm) REVERT: R 67 GLU cc_start: 0.9804 (tm-30) cc_final: 0.9461 (tp30) REVERT: R 86 MET cc_start: 0.9473 (mmm) cc_final: 0.9035 (tpp) REVERT: R 160 ILE cc_start: 0.9565 (mm) cc_final: 0.9258 (tt) REVERT: S 69 GLU cc_start: 0.9306 (mt-10) cc_final: 0.8836 (mm-30) REVERT: S 91 MET cc_start: 0.9262 (ptm) cc_final: 0.8952 (ptt) REVERT: S 144 MET cc_start: 0.9298 (mpp) cc_final: 0.9042 (mpp) REVERT: T 26 MET cc_start: 0.8754 (ttm) cc_final: 0.8529 (ttt) REVERT: T 39 ILE cc_start: 0.9186 (pt) cc_final: 0.8798 (pt) REVERT: T 173 MET cc_start: 0.9358 (tpp) cc_final: 0.9072 (ttm) REVERT: g 83 MET cc_start: 0.9549 (tpt) cc_final: 0.9177 (tpt) REVERT: g 96 TYR cc_start: 0.9485 (t80) cc_final: 0.9256 (t80) REVERT: g 114 LEU cc_start: 0.9840 (tt) cc_final: 0.9533 (mt) REVERT: h 89 ARG cc_start: 0.9673 (tpp80) cc_final: 0.9129 (mmm160) REVERT: i 68 LEU cc_start: 0.9288 (mt) cc_final: 0.9084 (mp) REVERT: i 89 GLU cc_start: 0.9605 (tp30) cc_final: 0.9299 (tp30) REVERT: j 56 GLU cc_start: 0.8644 (pm20) cc_final: 0.8347 (mm-30) REVERT: j 61 LYS cc_start: 0.8970 (mtmt) cc_final: 0.8621 (mttt) REVERT: k 66 LYS cc_start: 0.7881 (mmtm) cc_final: 0.7491 (mmtt) REVERT: k 225 ASN cc_start: 0.9192 (p0) cc_final: 0.8884 (p0) REVERT: l 26 MET cc_start: 0.9127 (mmt) cc_final: 0.8683 (mmm) REVERT: m 27 MET cc_start: 0.9385 (mtt) cc_final: 0.9094 (mtp) REVERT: n 4 MET cc_start: 0.8840 (tmm) cc_final: 0.8210 (tmm) REVERT: n 116 MET cc_start: 0.9088 (mpp) cc_final: 0.8796 (mpp) REVERT: n 119 MET cc_start: 0.7951 (ptp) cc_final: 0.7659 (ptp) REVERT: n 147 MET cc_start: 0.7160 (mtp) cc_final: 0.6373 (ttm) REVERT: o 64 GLU cc_start: 0.8968 (tm-30) cc_final: 0.8559 (tm-30) REVERT: o 84 LYS cc_start: 0.8791 (pttp) cc_final: 0.8090 (pttp) REVERT: o 85 GLN cc_start: 0.9355 (tm-30) cc_final: 0.9147 (tm-30) REVERT: o 124 TYR cc_start: 0.8605 (p90) cc_final: 0.7863 (p90) REVERT: p 12 MET cc_start: 0.9302 (ttm) cc_final: 0.8552 (tmm) REVERT: p 45 MET cc_start: 0.7915 (mmm) cc_final: 0.7694 (mmp) REVERT: p 59 ASP cc_start: 0.8765 (m-30) cc_final: 0.8501 (m-30) REVERT: p 146 MET cc_start: 0.9641 (mtm) cc_final: 0.9013 (mtp) REVERT: p 158 MET cc_start: 0.7718 (tpp) cc_final: 0.7315 (tpp) REVERT: p 171 MET cc_start: 0.9710 (mmm) cc_final: 0.8976 (mmp) REVERT: q 1 MET cc_start: 0.8921 (tpt) cc_final: 0.8708 (tmm) REVERT: q 40 GLU cc_start: 0.9299 (mm-30) cc_final: 0.8534 (tm-30) REVERT: q 69 MET cc_start: 0.8782 (tpp) cc_final: 0.8423 (tpp) REVERT: q 101 ASN cc_start: 0.9478 (p0) cc_final: 0.9095 (p0) REVERT: q 102 LEU cc_start: 0.9448 (pp) cc_final: 0.9220 (pp) REVERT: q 118 MET cc_start: 0.9765 (mtp) cc_final: 0.9170 (tpp) REVERT: q 129 PHE cc_start: 0.9165 (p90) cc_final: 0.8765 (p90) REVERT: r 97 MET cc_start: 0.8636 (ttt) cc_final: 0.8333 (tmm) REVERT: r 181 GLU cc_start: 0.9104 (mp0) cc_final: 0.8724 (pm20) REVERT: s 83 MET cc_start: 0.7460 (tmm) cc_final: 0.7252 (tmm) REVERT: s 150 ASP cc_start: 0.8600 (m-30) cc_final: 0.8357 (m-30) REVERT: t 3 ASN cc_start: 0.8909 (m-40) cc_final: 0.8569 (p0) REVERT: t 43 MET cc_start: 0.7856 (tmm) cc_final: 0.7653 (tmm) REVERT: t 67 LEU cc_start: 0.9661 (mm) cc_final: 0.9346 (pp) REVERT: t 96 MET cc_start: 0.9714 (mmp) cc_final: 0.9177 (tpt) REVERT: t 103 MET cc_start: 0.9017 (tmm) cc_final: 0.8784 (tmm) REVERT: t 127 MET cc_start: 0.8186 (ptp) cc_final: 0.6972 (ttm) REVERT: t 173 MET cc_start: 0.9629 (mmt) cc_final: 0.9373 (mmm) REVERT: t 184 TYR cc_start: 0.8471 (t80) cc_final: 0.7879 (t80) outliers start: 5 outliers final: 4 residues processed: 971 average time/residue: 0.8843 time to fit residues: 1500.5678 Evaluate side-chains 778 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 774 time to evaluate : 9.374 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 749 optimal weight: 20.0000 chunk 1206 optimal weight: 6.9990 chunk 736 optimal weight: 4.9990 chunk 572 optimal weight: 6.9990 chunk 838 optimal weight: 6.9990 chunk 1265 optimal weight: 7.9990 chunk 1164 optimal weight: 20.0000 chunk 1007 optimal weight: 5.9990 chunk 104 optimal weight: 0.5980 chunk 778 optimal weight: 6.9990 chunk 617 optimal weight: 6.9990 overall best weight: 5.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 326 GLN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 808 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 187 HIS ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 152 GLN K 164 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN Q 87 ASN R 29 GLN R 175 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.5281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.117 101867 Z= 0.249 Angle : 0.694 15.935 137834 Z= 0.355 Chirality : 0.044 0.225 15664 Planarity : 0.005 0.095 17841 Dihedral : 6.403 112.941 14186 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 19.56 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.81 % Favored : 91.08 % Rotamer: Outliers : 0.05 % Allowed : 0.33 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.07), residues: 12785 helix: 0.32 (0.07), residues: 5769 sheet: -0.26 (0.12), residues: 1838 loop : -2.22 (0.08), residues: 5178 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP a 22 HIS 0.015 0.001 HIS c 283 PHE 0.028 0.002 PHE E 267 TYR 0.037 0.002 TYR s 105 ARG 0.013 0.001 ARG c 282 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25570 Ramachandran restraints generated. 12785 Oldfield, 0 Emsley, 12785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 916 time to evaluate : 9.448 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: U 69 TYR cc_start: 0.8630 (t80) cc_final: 0.8357 (t80) REVERT: U 520 MET cc_start: 0.8238 (mmp) cc_final: 0.7593 (mmt) REVERT: U 588 MET cc_start: 0.8973 (mmp) cc_final: 0.8645 (mmm) REVERT: U 654 MET cc_start: 0.9284 (mmp) cc_final: 0.9084 (mmm) REVERT: U 885 MET cc_start: 0.8675 (mtt) cc_final: 0.7969 (mmm) REVERT: V 176 MET cc_start: 0.8354 (tpp) cc_final: 0.7924 (mmm) REVERT: V 200 ARG cc_start: 0.6765 (ttt180) cc_final: 0.5939 (ttt90) REVERT: V 489 MET cc_start: 0.9365 (mmp) cc_final: 0.9047 (mmp) REVERT: V 494 MET cc_start: 0.7679 (mmm) cc_final: 0.7141 (mmm) REVERT: W 182 ARG cc_start: 0.2506 (tpt170) cc_final: 0.2204 (mtt180) REVERT: W 290 ILE cc_start: 0.6356 (tt) cc_final: 0.6095 (mt) REVERT: X 407 MET cc_start: 0.8659 (mmm) cc_final: 0.8140 (mmm) REVERT: Y 155 ASP cc_start: 0.9545 (m-30) cc_final: 0.9322 (p0) REVERT: Y 214 MET cc_start: 0.8778 (ptm) cc_final: 0.8431 (tpt) REVERT: Y 282 MET cc_start: 0.9522 (mtp) cc_final: 0.9172 (mtp) REVERT: Y 292 TYR cc_start: 0.8813 (p90) cc_final: 0.8545 (p90) REVERT: Z 63 LYS cc_start: 0.8883 (mttm) cc_final: 0.8661 (tmtt) REVERT: Z 243 GLN cc_start: 0.8432 (tp40) cc_final: 0.8153 (tp40) REVERT: Z 245 PHE cc_start: 0.8261 (m-80) cc_final: 0.7741 (m-80) REVERT: a 22 TRP cc_start: 0.5378 (m100) cc_final: 0.4922 (m-10) REVERT: a 123 LEU cc_start: 0.8880 (mm) cc_final: 0.8635 (pp) REVERT: a 363 MET cc_start: 0.5133 (tmm) cc_final: 0.4516 (ttp) REVERT: c 57 MET cc_start: 0.9690 (mtm) cc_final: 0.9460 (mtp) REVERT: c 158 ASP cc_start: 0.8352 (t0) cc_final: 0.8144 (t0) REVERT: c 167 MET cc_start: 0.6694 (tpp) cc_final: 0.6298 (tpp) REVERT: c 216 MET cc_start: 0.9161 (ptm) cc_final: 0.8726 (ptt) REVERT: c 292 MET cc_start: 0.9691 (mmp) cc_final: 0.9439 (mmm) REVERT: d 1 MET cc_start: 0.7744 (tpt) cc_final: 0.7286 (tmm) REVERT: d 75 MET cc_start: 0.7660 (tpp) cc_final: 0.7163 (tpp) REVERT: d 176 ASP cc_start: 0.9236 (t0) cc_final: 0.8555 (p0) REVERT: f 62 ARG cc_start: 0.5518 (mmt-90) cc_final: 0.4347 (tpt90) REVERT: f 125 ILE cc_start: 0.6487 (tt) cc_final: 0.5948 (mt) REVERT: f 131 MET cc_start: 0.7044 (mmp) cc_final: 0.5801 (mmp) REVERT: f 196 MET cc_start: 0.4581 (mmp) cc_final: 0.4023 (ttt) REVERT: f 271 MET cc_start: 0.6676 (mmp) cc_final: 0.5400 (tmm) REVERT: f 274 ASP cc_start: 0.8544 (t0) cc_final: 0.8214 (m-30) REVERT: f 477 MET cc_start: 0.7706 (tpp) cc_final: 0.7488 (tpp) REVERT: f 543 MET cc_start: 0.4462 (ptt) cc_final: 0.2695 (tmm) REVERT: f 761 MET cc_start: 0.7524 (tmm) cc_final: 0.6766 (tmm) REVERT: f 829 MET cc_start: 0.4291 (tmm) cc_final: 0.3936 (tmm) REVERT: A 163 MET cc_start: 0.9260 (mmm) cc_final: 0.9050 (ppp) REVERT: A 256 MET cc_start: 0.9491 (mtp) cc_final: 0.9228 (mtp) REVERT: A 263 MET cc_start: 0.8981 (tmm) cc_final: 0.8780 (tmm) REVERT: A 292 ASP cc_start: 0.8904 (m-30) cc_final: 0.8308 (t0) REVERT: A 332 MET cc_start: 0.9255 (mmm) cc_final: 0.8887 (mmm) REVERT: A 430 MET cc_start: 0.9071 (mmp) cc_final: 0.8540 (mmm) REVERT: B 164 MET cc_start: 0.7759 (mtm) cc_final: 0.7261 (mpp) REVERT: B 191 ASP cc_start: 0.9129 (m-30) cc_final: 0.8874 (m-30) REVERT: B 309 MET cc_start: 0.9670 (mtp) cc_final: 0.9269 (mmm) REVERT: B 405 MET cc_start: 0.9028 (mmm) cc_final: 0.8571 (mmp) REVERT: C 63 LEU cc_start: 0.7603 (tt) cc_final: 0.7038 (mp) REVERT: C 248 MET cc_start: 0.6625 (mtm) cc_final: 0.6138 (ptp) REVERT: C 288 ASN cc_start: 0.9472 (m-40) cc_final: 0.8744 (t0) REVERT: C 292 ILE cc_start: 0.8852 (mt) cc_final: 0.8430 (tp) REVERT: C 293 MET cc_start: 0.8608 (ttt) cc_final: 0.8097 (ttt) REVERT: C 351 MET cc_start: 0.9120 (tpp) cc_final: 0.8816 (tpp) REVERT: C 368 MET cc_start: 0.9631 (mmp) cc_final: 0.9392 (mmm) REVERT: D 66 LYS cc_start: 0.9228 (pptt) cc_final: 0.8561 (tppt) REVERT: D 111 TYR cc_start: 0.8980 (m-10) cc_final: 0.8762 (m-10) REVERT: D 154 LEU cc_start: 0.9386 (mp) cc_final: 0.9133 (tp) REVERT: D 204 MET cc_start: 0.7925 (ptm) cc_final: 0.7014 (ppp) REVERT: D 214 MET cc_start: 0.9249 (ttm) cc_final: 0.8781 (mtm) REVERT: D 246 MET cc_start: 0.9481 (mtm) cc_final: 0.9173 (mtm) REVERT: D 291 GLU cc_start: 0.9107 (mm-30) cc_final: 0.8823 (mm-30) REVERT: D 384 MET cc_start: 0.9201 (mtm) cc_final: 0.8747 (mtp) REVERT: E 102 MET cc_start: 0.8779 (mtm) cc_final: 0.8438 (pmm) REVERT: E 108 MET cc_start: 0.8927 (mmp) cc_final: 0.8546 (mmm) REVERT: E 122 MET cc_start: 0.9482 (ttm) cc_final: 0.9074 (tmm) REVERT: E 232 MET cc_start: 0.9252 (tpt) cc_final: 0.8463 (tmm) REVERT: E 277 MET cc_start: 0.9163 (mtt) cc_final: 0.8734 (mmm) REVERT: F 259 MET cc_start: 0.8981 (tmm) cc_final: 0.8637 (tmm) REVERT: F 291 ILE cc_start: 0.9606 (pt) cc_final: 0.9354 (mt) REVERT: F 366 MET cc_start: 0.9619 (ttm) cc_final: 0.9011 (tpp) REVERT: F 396 CYS cc_start: 0.9484 (m) cc_final: 0.9100 (t) REVERT: F 421 MET cc_start: 0.8897 (mmm) cc_final: 0.8643 (mmm) REVERT: G 39 SER cc_start: 0.9107 (p) cc_final: 0.8716 (m) REVERT: G 131 MET cc_start: 0.9071 (mpp) cc_final: 0.8552 (mpp) REVERT: G 138 MET cc_start: 0.8717 (tpt) cc_final: 0.8314 (tpt) REVERT: G 159 TYR cc_start: 0.8761 (t80) cc_final: 0.8544 (t80) REVERT: H 208 ILE cc_start: 0.9349 (pt) cc_final: 0.9075 (mp) REVERT: I 60 PHE cc_start: 0.8363 (m-80) cc_final: 0.8007 (m-80) REVERT: J 67 ASP cc_start: 0.9094 (m-30) cc_final: 0.8105 (t0) REVERT: K 29 GLU cc_start: 0.9120 (mt-10) cc_final: 0.8753 (tt0) REVERT: K 65 GLU cc_start: 0.8886 (pm20) cc_final: 0.8579 (pm20) REVERT: K 78 MET cc_start: 0.9064 (ptt) cc_final: 0.8414 (ppp) REVERT: K 157 ASP cc_start: 0.8701 (t0) cc_final: 0.8022 (t0) REVERT: K 189 MET cc_start: 0.8205 (mmm) cc_final: 0.7977 (mmm) REVERT: L 180 MET cc_start: 0.9308 (mtt) cc_final: 0.9010 (tpp) REVERT: L 195 LEU cc_start: 0.9731 (tp) cc_final: 0.9514 (tt) REVERT: M 7 TYR cc_start: 0.8058 (m-80) cc_final: 0.7255 (m-80) REVERT: M 98 PHE cc_start: 0.9317 (t80) cc_final: 0.8735 (t80) REVERT: N 42 PHE cc_start: 0.9602 (m-80) cc_final: 0.9294 (m-80) REVERT: N 57 ASP cc_start: 0.9251 (m-30) cc_final: 0.9008 (m-30) REVERT: N 120 MET cc_start: 0.8938 (ppp) cc_final: 0.8466 (ptp) REVERT: O 29 LYS cc_start: 0.8398 (mttt) cc_final: 0.7932 (tptt) REVERT: O 135 MET cc_start: 0.8964 (tpt) cc_final: 0.8491 (tpp) REVERT: O 146 MET cc_start: 0.8676 (ptm) cc_final: 0.7833 (ppp) REVERT: O 150 GLU cc_start: 0.9392 (mp0) cc_final: 0.8974 (mp0) REVERT: P 14 MET cc_start: 0.9259 (tpp) cc_final: 0.8802 (tpp) REVERT: P 34 MET cc_start: 0.8921 (tmm) cc_final: 0.8508 (tpp) REVERT: P 61 GLN cc_start: 0.9339 (tp-100) cc_final: 0.8819 (tp-100) REVERT: P 96 TYR cc_start: 0.8590 (t80) cc_final: 0.8212 (t80) REVERT: P 106 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7808 (mt-10) REVERT: P 144 GLU cc_start: 0.9023 (mp0) cc_final: 0.8248 (tt0) REVERT: P 204 MET cc_start: 0.9052 (mmp) cc_final: 0.8696 (mmm) REVERT: Q 38 MET cc_start: 0.8335 (mmp) cc_final: 0.8036 (mmm) REVERT: R 86 MET cc_start: 0.9495 (mmm) cc_final: 0.9040 (tpp) REVERT: R 160 ILE cc_start: 0.9593 (mm) cc_final: 0.9328 (tt) REVERT: S 69 GLU cc_start: 0.9303 (mt-10) cc_final: 0.8840 (mm-30) REVERT: S 144 MET cc_start: 0.9300 (mpp) cc_final: 0.9069 (mpp) REVERT: T 26 MET cc_start: 0.8745 (ttm) cc_final: 0.8531 (ttt) REVERT: T 39 ILE cc_start: 0.9151 (pt) cc_final: 0.8799 (pt) REVERT: T 147 GLN cc_start: 0.9388 (tp-100) cc_final: 0.9149 (tp-100) REVERT: T 173 MET cc_start: 0.9377 (tpp) cc_final: 0.9084 (ttm) REVERT: g 96 TYR cc_start: 0.9477 (t80) cc_final: 0.9254 (t80) REVERT: g 114 LEU cc_start: 0.9840 (tt) cc_final: 0.9552 (mt) REVERT: h 89 ARG cc_start: 0.9607 (tpp80) cc_final: 0.9076 (mmm160) REVERT: i 68 LEU cc_start: 0.9279 (mt) cc_final: 0.9067 (mt) REVERT: i 89 GLU cc_start: 0.9608 (tp30) cc_final: 0.9317 (tp30) REVERT: j 56 GLU cc_start: 0.8576 (pm20) cc_final: 0.8227 (mm-30) REVERT: j 61 LYS cc_start: 0.8958 (mtmt) cc_final: 0.8616 (mttt) REVERT: j 71 MET cc_start: 0.9191 (tmm) cc_final: 0.8946 (tmm) REVERT: k 66 LYS cc_start: 0.7889 (mmtm) cc_final: 0.7506 (mmtt) REVERT: k 225 ASN cc_start: 0.9238 (p0) cc_final: 0.8927 (p0) REVERT: l 26 MET cc_start: 0.9127 (mmt) cc_final: 0.8688 (mmm) REVERT: m 27 MET cc_start: 0.9422 (mtt) cc_final: 0.9160 (ptp) REVERT: m 75 MET cc_start: 0.9406 (pmm) cc_final: 0.9195 (pmm) REVERT: n 4 MET cc_start: 0.8905 (tmm) cc_final: 0.8248 (tmm) REVERT: n 116 MET cc_start: 0.9138 (mpp) cc_final: 0.8787 (mpp) REVERT: o 30 ASN cc_start: 0.9445 (t0) cc_final: 0.9194 (m110) REVERT: o 64 GLU cc_start: 0.8966 (tm-30) cc_final: 0.8588 (tm-30) REVERT: o 84 LYS cc_start: 0.8798 (pttp) cc_final: 0.8097 (pttp) REVERT: o 85 GLN cc_start: 0.9369 (tm-30) cc_final: 0.9067 (tm-30) REVERT: o 86 MET cc_start: 0.9516 (ttp) cc_final: 0.9201 (tpp) REVERT: o 124 TYR cc_start: 0.8630 (p90) cc_final: 0.7898 (p90) REVERT: p 12 MET cc_start: 0.9343 (ttm) cc_final: 0.9069 (tpt) REVERT: p 34 MET cc_start: 0.9363 (tmm) cc_final: 0.9071 (tmm) REVERT: p 45 MET cc_start: 0.7900 (mmm) cc_final: 0.7674 (mmp) REVERT: p 59 ASP cc_start: 0.8728 (m-30) cc_final: 0.8438 (m-30) REVERT: p 146 MET cc_start: 0.9652 (mtm) cc_final: 0.9126 (mtp) REVERT: p 158 MET cc_start: 0.7683 (tpp) cc_final: 0.7285 (tpp) REVERT: p 171 MET cc_start: 0.9726 (mmm) cc_final: 0.9063 (mmp) REVERT: q 1 MET cc_start: 0.9125 (tpt) cc_final: 0.8883 (tmm) REVERT: q 28 MET cc_start: 0.8861 (ttt) cc_final: 0.8573 (ttt) REVERT: q 40 GLU cc_start: 0.9369 (mm-30) cc_final: 0.8618 (tm-30) REVERT: q 69 MET cc_start: 0.8774 (tpp) cc_final: 0.8405 (tpp) REVERT: q 101 ASN cc_start: 0.9504 (p0) cc_final: 0.9115 (p0) REVERT: q 102 LEU cc_start: 0.9392 (pp) cc_final: 0.9146 (pp) REVERT: q 118 MET cc_start: 0.9633 (mtp) cc_final: 0.8881 (tpp) REVERT: r 97 MET cc_start: 0.8761 (ttt) cc_final: 0.8211 (ppp) REVERT: r 181 GLU cc_start: 0.9203 (mp0) cc_final: 0.8722 (pm20) REVERT: s 144 MET cc_start: 0.9145 (ppp) cc_final: 0.8551 (ppp) REVERT: s 150 ASP cc_start: 0.8617 (m-30) cc_final: 0.8384 (m-30) REVERT: t 3 ASN cc_start: 0.8932 (m-40) cc_final: 0.8633 (p0) REVERT: t 43 MET cc_start: 0.7915 (tmm) cc_final: 0.7032 (tmm) REVERT: t 67 LEU cc_start: 0.9659 (mm) cc_final: 0.9342 (pp) REVERT: t 96 MET cc_start: 0.9683 (mmp) cc_final: 0.9116 (tpt) REVERT: t 126 ASP cc_start: 0.9344 (t0) cc_final: 0.8665 (t70) REVERT: t 127 MET cc_start: 0.8188 (ptp) cc_final: 0.7241 (ttp) REVERT: t 173 MET cc_start: 0.9660 (mmt) cc_final: 0.9442 (mmm) REVERT: t 184 TYR cc_start: 0.8505 (t80) cc_final: 0.8064 (t80) REVERT: t 214 MET cc_start: 0.8602 (ptp) cc_final: 0.7870 (ppp) outliers start: 5 outliers final: 4 residues processed: 921 average time/residue: 0.8769 time to fit residues: 1414.7673 Evaluate side-chains 746 residues out of total 10998 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 742 time to evaluate : 9.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1270 random chunks: chunk 800 optimal weight: 0.0980 chunk 1073 optimal weight: 0.9990 chunk 308 optimal weight: 7.9990 chunk 928 optimal weight: 0.9980 chunk 148 optimal weight: 20.0000 chunk 279 optimal weight: 40.0000 chunk 1009 optimal weight: 7.9990 chunk 422 optimal weight: 5.9990 chunk 1036 optimal weight: 10.0000 chunk 127 optimal weight: 9.9990 chunk 185 optimal weight: 20.0000 overall best weight: 3.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 488 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 291 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN ** f 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 540 GLN f 649 HIS ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 152 GLN K 164 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN ** O 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 173 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 87 ASN S 108 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 157 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3715 r_free = 0.3715 target = 0.064759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.051345 restraints weight = 925962.171| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.052074 restraints weight = 478868.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.052256 restraints weight = 310465.813| |-----------------------------------------------------------------------------| r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3200 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3200 r_free = 0.3200 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3199 r_free = 0.3199 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3199 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.5422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 101867 Z= 0.193 Angle : 0.668 16.495 137834 Z= 0.337 Chirality : 0.044 0.352 15664 Planarity : 0.005 0.142 17841 Dihedral : 6.302 111.690 14186 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 17.20 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.17 % Favored : 91.73 % Rotamer: Outliers : 0.04 % Allowed : 0.28 % Favored : 99.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.44 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.04 (0.08), residues: 12785 helix: 0.41 (0.07), residues: 5756 sheet: -0.25 (0.12), residues: 1844 loop : -2.15 (0.09), residues: 5185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP m 215 HIS 0.011 0.001 HIS c 283 PHE 0.037 0.001 PHE D 92 TYR 0.031 0.001 TYR p 96 ARG 0.019 0.000 ARG Z 190 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26296.51 seconds wall clock time: 463 minutes 44.43 seconds (27824.43 seconds total)