Starting phenix.real_space_refine on Wed Feb 21 15:53:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7czt_30516/02_2024/7czt_30516.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 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: 4 Type Number sf(0) Gaussians S 129 5.16 5 C 19735 2.51 5 N 5070 2.21 5 O 6126 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 156": "OE1" <-> "OE2" Residue "A ARG 158": "NH1" <-> "NH2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A GLU 191": "OE1" <-> "OE2" Residue "A ARG 214": "NH1" <-> "NH2" Residue "A ARG 246": "NH1" <-> "NH2" Residue "A GLU 298": "OE1" <-> "OE2" Residue "A ARG 319": "NH1" <-> "NH2" Residue "A GLU 324": "OE1" <-> "OE2" Residue "A ARG 328": "NH1" <-> "NH2" Residue "A ARG 346": "NH1" <-> "NH2" Residue "A ARG 355": "NH1" <-> "NH2" Residue "A ARG 357": "NH1" <-> "NH2" Residue "A ARG 403": "NH1" <-> "NH2" Residue "A GLU 406": "OE1" <-> "OE2" Residue "A ARG 408": "NH1" <-> "NH2" Residue "A GLU 554": "OE1" <-> "OE2" Residue "A GLU 583": "OE1" <-> "OE2" Residue "A GLU 654": "OE1" <-> "OE2" Residue "A GLU 725": "OE1" <-> "OE2" Residue "A GLU 748": "OE1" <-> "OE2" Residue "A ARG 815": "NH1" <-> "NH2" Residue "A GLU 819": "OE1" <-> "OE2" Residue "A ARG 1107": "NH1" <-> "NH2" Residue "A GLU 1144": "OE1" <-> "OE2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 154": "OE1" <-> "OE2" Residue "B GLU 156": "OE1" <-> "OE2" Residue "B ARG 158": "NH1" <-> "NH2" Residue "B ARG 190": "NH1" <-> "NH2" Residue "B ARG 214": "NH1" <-> "NH2" Residue "B GLU 224": "OE1" <-> "OE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 246": "NH1" <-> "NH2" Residue "B GLU 298": "OE1" <-> "OE2" Residue "B ARG 319": "NH1" <-> "NH2" Residue "B ARG 346": "NH1" <-> "NH2" Residue "B ARG 403": "NH1" <-> "NH2" Residue "B ARG 408": "NH1" <-> "NH2" Residue "B GLU 465": "OE1" <-> "OE2" Residue "B ARG 509": "NH1" <-> "NH2" Residue "B GLU 619": "OE1" <-> "OE2" Residue "B GLU 654": "OE1" <-> "OE2" Residue "B GLU 725": "OE1" <-> "OE2" Residue "B ARG 815": "NH1" <-> "NH2" Residue "B GLU 918": "OE1" <-> "OE2" Residue "B GLU 1072": "OE1" <-> "OE2" Residue "B GLU 1144": "OE1" <-> "OE2" Residue "C GLU 96": "OE1" <-> "OE2" Residue "C GLU 132": "OE1" <-> "OE2" Residue "C GLU 154": "OE1" <-> "OE2" Residue "C ARG 158": "NH1" <-> "NH2" Residue "C ARG 190": "NH1" <-> "NH2" Residue "C GLU 191": "OE1" <-> "OE2" Residue "C ARG 214": "NH1" <-> "NH2" Residue "C GLU 224": "OE1" <-> "OE2" Residue "C ARG 246": "NH1" <-> "NH2" Residue "C GLU 281": "OE1" <-> "OE2" Residue "C ARG 319": "NH1" <-> "NH2" Residue "C GLU 324": "OE1" <-> "OE2" Residue "C ARG 346": "NH1" <-> "NH2" Residue "C ARG 355": "NH1" <-> "NH2" Residue "C ARG 357": "NH1" <-> "NH2" Residue "C ARG 403": "NH1" <-> "NH2" Residue "C GLU 406": "OE1" <-> "OE2" Residue "C ARG 408": "NH1" <-> "NH2" Residue "C GLU 702": "OE1" <-> "OE2" Residue "C GLU 725": "OE1" <-> "OE2" Residue "C ARG 815": "NH1" <-> "NH2" Residue "C GLU 988": "OE1" <-> "OE2" Residue "C GLU 990": "OE1" <-> "OE2" Residue "C GLU 1031": "OE1" <-> "OE2" Residue "C GLU 1072": "OE1" <-> "OE2" Residue "C PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 6": "OE1" <-> "OE2" Residue "H ARG 19": "NH1" <-> "NH2" Residue "H PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 87": "NH1" <-> "NH2" Residue "H ARG 98": "NH1" <-> "NH2" Residue "L ARG 19": "NH1" <-> "NH2" Residue "L ARG 67": "NH1" <-> "NH2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 91": "OE1" <-> "OE2" Residue "L GLU 170": "OE1" <-> "OE2" Residue "L GLU 193": "OE1" <-> "OE2" Residue "L GLU 213": "OE1" <-> "OE2" Residue "I GLU 6": "OE1" <-> "OE2" Residue "I ARG 19": "NH1" <-> "NH2" Residue "I PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 87": "NH1" <-> "NH2" Residue "I ARG 98": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 67": "NH1" <-> "NH2" Residue "M GLU 89": "OE1" <-> "OE2" Residue "M GLU 91": "OE1" <-> "OE2" Residue "M GLU 170": "OE1" <-> "OE2" Residue "M GLU 193": "OE1" <-> "OE2" Residue "M GLU 213": "OE1" <-> "OE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 31060 Number of models: 1 Model: "" Number of chains: 31 Chain: "A" Number of atoms: 7863 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1006, 7863 Classifications: {'peptide': 1006} Link IDs: {'PTRANS': 50, 'TRANS': 955} Chain breaks: 8 Chain: "B" Number of atoms: 7696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 982, 7696 Classifications: {'peptide': 982} Link IDs: {'PTRANS': 47, 'TRANS': 934} Chain breaks: 11 Chain: "C" Number of atoms: 7853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1004, 7853 Classifications: {'peptide': 1004} Link IDs: {'PTRANS': 49, 'TRANS': 954} Chain breaks: 8 Chain: "H" Number of atoms: 1677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1677 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 11, 'TRANS': 209} Chain: "L" Number of atoms: 1657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1657 Classifications: {'peptide': 219} Link IDs: {'PTRANS': 19, 'TRANS': 199} Chain: "I" Number of atoms: 1677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1677 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 11, 'TRANS': 209} Chain: "M" Number of atoms: 1657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1657 Classifications: {'peptide': 219} Link IDs: {'PTRANS': 19, 'TRANS': 199} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "B" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Time building chain proxies: 15.03, per 1000 atoms: 0.48 Number of scatterers: 31060 At special positions: 0 Unit cell: (134.788, 176.094, 238.053, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 129 16.00 O 6126 8.00 N 5070 7.00 C 19735 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=46, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.64 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.05 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.04 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.05 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.05 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.04 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.04 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.04 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.04 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.04 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.04 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.58 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.04 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.17 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.04 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.04 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=1.98 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.04 Simple disulfide: pdb=" SG CYS H 146 " - pdb=" SG CYS H 202 " distance=2.03 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 96 " distance=2.03 Simple disulfide: pdb=" SG CYS L 144 " - pdb=" SG CYS L 203 " distance=2.04 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 96 " distance=2.04 Simple disulfide: pdb=" SG CYS I 146 " - pdb=" SG CYS I 202 " distance=2.03 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS M 96 " distance=2.03 Simple disulfide: pdb=" SG CYS M 144 " - pdb=" SG CYS M 203 " distance=2.04 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 Links applied BETA1-4 " NAG B1410 " - " NAG B1411 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " NAG-ASN " NAG A1401 " - " ASN A 61 " " NAG A1402 " - " ASN A 122 " " NAG A1403 " - " ASN A 165 " " NAG A1404 " - " ASN A 234 " " NAG A1405 " - " ASN A 282 " " NAG A1406 " - " ASN A 603 " " NAG A1407 " - " ASN A 616 " " NAG A1408 " - " ASN A 657 " " NAG A1409 " - " ASN A 709 " " NAG B1401 " - " ASN B 61 " " NAG B1402 " - " ASN B 122 " " NAG B1403 " - " ASN B 165 " " NAG B1404 " - " ASN B 234 " " NAG B1405 " - " ASN B 282 " " NAG B1406 " - " ASN B 343 " " NAG B1407 " - " ASN B 603 " " NAG B1408 " - " ASN B 616 " " NAG B1409 " - " ASN B 657 " " NAG B1410 " - " ASN B1074 " " NAG C1401 " - " ASN C 61 " " NAG C1402 " - " ASN C 122 " " NAG C1403 " - " ASN C 165 " " NAG C1404 " - " ASN C 234 " " NAG C1405 " - " ASN C 282 " " NAG C1406 " - " ASN C 603 " " NAG C1407 " - " ASN C 616 " " NAG C1408 " - " ASN C 657 " " NAG D 1 " - " ASN A 331 " " NAG E 1 " - " ASN A 343 " " NAG F 1 " - " ASN A 717 " " NAG G 1 " - " ASN A 801 " " NAG J 1 " - " ASN A1074 " " NAG K 1 " - " ASN A1098 " " NAG N 1 " - " ASN A1134 " " NAG O 1 " - " ASN B 331 " " NAG P 1 " - " ASN B 709 " " NAG Q 1 " - " ASN B 717 " " NAG R 1 " - " ASN B 801 " " NAG S 1 " - " ASN B1098 " " NAG T 1 " - " ASN B1134 " " NAG U 1 " - " ASN C 331 " " NAG V 1 " - " ASN C 343 " " NAG W 1 " - " ASN C 709 " " NAG X 1 " - " ASN C 717 " " NAG Y 1 " - " ASN C 801 " " NAG Z 1 " - " ASN C1074 " " NAG a 1 " - " ASN C1098 " " NAG b 1 " - " ASN C1134 " Time building additional restraints: 12.06 Conformation dependent library (CDL) restraints added in 5.8 seconds 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7232 Finding SS restraints... Secondary structure from input PDB file: 66 helices and 68 sheets defined 19.7% alpha, 34.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.85 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 364 through 370 removed outlier: 4.073A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 390 removed outlier: 4.256A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASP A 389 " --> pdb=" O LYS A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 410 removed outlier: 3.625A pdb=" N ILE A 410 " --> pdb=" O VAL A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 removed outlier: 3.738A pdb=" N TYR A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.631A pdb=" N LEU A 754 " --> pdb=" O SER A 750 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.771A pdb=" N ASN A 764 " --> pdb=" O CYS A 760 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU A 773 " --> pdb=" O GLY A 769 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN A 774 " --> pdb=" O ILE A 770 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL A 781 " --> pdb=" O ASN A 777 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 815 removed outlier: 3.634A pdb=" N LYS A 814 " --> pdb=" O LYS A 811 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG A 815 " --> pdb=" O PRO A 812 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 811 through 815' Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.647A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 removed outlier: 3.574A pdb=" N THR A 883 " --> pdb=" O ALA A 879 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 912 through 918 removed outlier: 3.994A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 940 removed outlier: 3.625A pdb=" N LYS A 933 " --> pdb=" O SER A 929 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE A 934 " --> pdb=" O ALA A 930 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 964 removed outlier: 3.878A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 981 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.632A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA A1020 " --> pdb=" O ALA A1016 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.646A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASP A1146 " --> pdb=" O GLN A1142 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 365 through 370 removed outlier: 3.640A pdb=" N ASN B 370 " --> pdb=" O SER B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.964A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS B 776 " --> pdb=" O VAL B 772 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 823 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 913 through 918 removed outlier: 3.544A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 939 removed outlier: 3.603A pdb=" N ILE B 934 " --> pdb=" O ALA B 930 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 4.010A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU B 962 " --> pdb=" O ALA B 958 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 963 " --> pdb=" O LEU B 959 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.372A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER B1021 " --> pdb=" O GLU B1017 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL B1033 " --> pdb=" O MET B1029 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1145 Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 364 through 370 removed outlier: 4.074A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 390 removed outlier: 4.256A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASP C 389 " --> pdb=" O LYS C 386 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 410 removed outlier: 3.625A pdb=" N ILE C 410 " --> pdb=" O VAL C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 removed outlier: 3.738A pdb=" N TYR C 421 " --> pdb=" O LYS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 443 Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.582A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 removed outlier: 3.717A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.561A pdb=" N ILE C 770 " --> pdb=" O ALA C 766 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN C 774 " --> pdb=" O ILE C 770 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS C 776 " --> pdb=" O VAL C 772 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.604A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 939 removed outlier: 3.590A pdb=" N ILE C 934 " --> pdb=" O ALA C 930 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 removed outlier: 4.355A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR C 961 " --> pdb=" O GLN C 957 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 977 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.220A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA C1016 " --> pdb=" O LEU C1012 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU C1017 " --> pdb=" O ILE C1013 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1146 Processing helix chain 'H' and resid 28 through 32 removed outlier: 3.594A pdb=" N TYR H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 193 through 195 No H-bonds generated for 'chain 'H' and resid 193 through 195' Processing helix chain 'L' and resid 74 through 76 No H-bonds generated for 'chain 'L' and resid 74 through 76' Processing helix chain 'L' and resid 131 through 137 Processing helix chain 'L' and resid 191 through 198 Processing helix chain 'I' and resid 28 through 32 removed outlier: 3.595A pdb=" N TYR I 32 " --> pdb=" O PHE I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 193 through 195 No H-bonds generated for 'chain 'I' and resid 193 through 195' Processing helix chain 'M' and resid 74 through 76 No H-bonds generated for 'chain 'M' and resid 74 through 76' Processing helix chain 'M' and resid 131 through 137 Processing helix chain 'M' and resid 191 through 198 Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 8.060A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR A 63 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.569A pdb=" N VAL A 47 " --> pdb=" O TYR A 279 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AA5, first strand: chain 'A' and resid 116 through 121 removed outlier: 3.731A pdb=" N CYS A 131 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLN A 134 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N SER A 162 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 309 through 319 removed outlier: 6.679A pdb=" N GLU A 309 " --> pdb=" O GLY A 601 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLY A 601 " --> pdb=" O GLU A 309 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 356 through 358 removed outlier: 3.543A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 448 through 454 removed outlier: 5.864A pdb=" N TYR A 449 " --> pdb=" O PHE A 497 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N PHE A 497 " --> pdb=" O TYR A 449 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N TYR A 451 " --> pdb=" O TYR A 495 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB1, first strand: chain 'A' and resid 539 through 543 removed outlier: 5.338A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.256A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.624A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 702 through 704 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.588A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY A1059 " --> pdb=" O ALA A1056 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.588A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLN A1106 " --> pdb=" O GLU A1111 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU A1111 " --> pdb=" O GLN A1106 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.505A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 788 through 790 Processing sheet with id=AB8, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.713A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.538A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N THR B 63 " --> pdb=" O VAL B 267 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE B 203 " --> pdb=" O VAL B 227 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.440A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 10.074A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.649A pdb=" N VAL B 47 " --> pdb=" O TYR B 279 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 84 through 85 Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.779A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU B 117 " --> pdb=" O PHE B 106 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.572A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.673A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N CYS B 432 " --> pdb=" O LEU B 513 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 391 through 392 Processing sheet with id=AC7, first strand: chain 'B' and resid 539 through 543 Processing sheet with id=AC8, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.219A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.611A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 702 through 704 Processing sheet with id=AD1, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.542A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.542A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.578A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD5, first strand: chain 'C' and resid 28 through 31 removed outlier: 8.151A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU C 224 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N HIS C 207 " --> pdb=" O ALA C 222 " (cutoff:3.500A) removed outlier: 10.527A pdb=" N ALA C 222 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 48 through 55 removed outlier: 4.757A pdb=" N THR C 274 " --> pdb=" O CYS C 291 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N CYS C 291 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 128 through 131 removed outlier: 4.248A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.667A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 356 through 358 removed outlier: 3.543A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 448 through 454 removed outlier: 5.863A pdb=" N TYR C 449 " --> pdb=" O PHE C 497 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N PHE C 497 " --> pdb=" O TYR C 449 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N TYR C 451 " --> pdb=" O TYR C 495 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE3, first strand: chain 'C' and resid 538 through 543 Processing sheet with id=AE4, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.231A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.534A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N SER C 691 " --> pdb=" O GLN C 675 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.592A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY C1059 " --> pdb=" O ALA C1056 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.592A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.569A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AE9, first strand: chain 'H' and resid 5 through 7 removed outlier: 3.619A pdb=" N SER H 71 " --> pdb=" O TYR H 80 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.375A pdb=" N GLY H 10 " --> pdb=" O THR H 116 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLY H 33 " --> pdb=" O TRP H 99 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.375A pdb=" N GLY H 10 " --> pdb=" O THR H 116 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 126 through 130 removed outlier: 5.008A pdb=" N ALA H 143 " --> pdb=" O VAL H 190 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL H 190 " --> pdb=" O ALA H 143 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY H 145 " --> pdb=" O VAL H 188 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N VAL H 188 " --> pdb=" O GLY H 145 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N LEU H 147 " --> pdb=" O SER H 186 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N SER H 186 " --> pdb=" O LEU H 147 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS H 149 " --> pdb=" O LEU H 184 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N LEU H 184 " --> pdb=" O LYS H 149 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'H' and resid 126 through 130 removed outlier: 5.008A pdb=" N ALA H 143 " --> pdb=" O VAL H 190 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL H 190 " --> pdb=" O ALA H 143 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY H 145 " --> pdb=" O VAL H 188 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N VAL H 188 " --> pdb=" O GLY H 145 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N LEU H 147 " --> pdb=" O SER H 186 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N SER H 186 " --> pdb=" O LEU H 147 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS H 149 " --> pdb=" O LEU H 184 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N LEU H 184 " --> pdb=" O LYS H 149 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'H' and resid 156 through 160 Processing sheet with id=AF6, first strand: chain 'L' and resid 10 through 12 removed outlier: 3.856A pdb=" N THR L 114 " --> pdb=" O SER L 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA L 92 " --> pdb=" O VAL L 113 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N ILE L 35 " --> pdb=" O TYR L 51 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N TYR L 51 " --> pdb=" O ILE L 35 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N TRP L 37 " --> pdb=" O LEU L 49 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'L' and resid 10 through 12 removed outlier: 3.856A pdb=" N THR L 114 " --> pdb=" O SER L 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA L 92 " --> pdb=" O VAL L 113 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'L' and resid 17 through 23 removed outlier: 3.512A pdb=" N THR L 78 " --> pdb=" O ASP L 73 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'L' and resid 124 through 128 Processing sheet with id=AG1, first strand: chain 'L' and resid 124 through 128 Processing sheet with id=AG2, first strand: chain 'L' and resid 164 through 165 removed outlier: 4.441A pdb=" N TRP L 158 " --> pdb=" O VAL L 165 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'I' and resid 5 through 7 removed outlier: 3.619A pdb=" N SER I 71 " --> pdb=" O TYR I 80 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'I' and resid 10 through 12 removed outlier: 6.375A pdb=" N GLY I 10 " --> pdb=" O THR I 116 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLY I 33 " --> pdb=" O TRP I 99 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ARG I 38 " --> pdb=" O TRP I 47 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N TRP I 47 " --> pdb=" O ARG I 38 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'I' and resid 10 through 12 removed outlier: 6.375A pdb=" N GLY I 10 " --> pdb=" O THR I 116 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'I' and resid 126 through 130 removed outlier: 5.009A pdb=" N ALA I 143 " --> pdb=" O VAL I 190 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL I 190 " --> pdb=" O ALA I 143 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY I 145 " --> pdb=" O VAL I 188 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N VAL I 188 " --> pdb=" O GLY I 145 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N LEU I 147 " --> pdb=" O SER I 186 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N SER I 186 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS I 149 " --> pdb=" O LEU I 184 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU I 184 " --> pdb=" O LYS I 149 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'I' and resid 126 through 130 removed outlier: 5.009A pdb=" N ALA I 143 " --> pdb=" O VAL I 190 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL I 190 " --> pdb=" O ALA I 143 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY I 145 " --> pdb=" O VAL I 188 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N VAL I 188 " --> pdb=" O GLY I 145 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N LEU I 147 " --> pdb=" O SER I 186 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N SER I 186 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS I 149 " --> pdb=" O LEU I 184 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU I 184 " --> pdb=" O LYS I 149 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'I' and resid 156 through 160 Processing sheet with id=AG9, first strand: chain 'M' and resid 10 through 12 removed outlier: 3.856A pdb=" N THR M 114 " --> pdb=" O SER M 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA M 92 " --> pdb=" O VAL M 113 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N ILE M 35 " --> pdb=" O TYR M 51 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR M 51 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N TRP M 37 " --> pdb=" O LEU M 49 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'M' and resid 10 through 12 removed outlier: 3.856A pdb=" N THR M 114 " --> pdb=" O SER M 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA M 92 " --> pdb=" O VAL M 113 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'M' and resid 17 through 23 removed outlier: 3.512A pdb=" N THR M 78 " --> pdb=" O ASP M 73 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'M' and resid 124 through 128 Processing sheet with id=AH4, first strand: chain 'M' and resid 124 through 128 Processing sheet with id=AH5, first strand: chain 'M' and resid 164 through 165 removed outlier: 4.441A pdb=" N TRP M 158 " --> pdb=" O VAL M 165 " (cutoff:3.500A) 1215 hydrogen bonds defined for protein. 3261 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: 14.42 Time building geometry restraints manager: 13.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9670 1.34 - 1.46: 8245 1.46 - 1.59: 13686 1.59 - 1.72: 0 1.72 - 1.84: 162 Bond restraints: 31763 Sorted by residual: bond pdb=" C THR C 588 " pdb=" N PRO C 589 " ideal model delta sigma weight residual 1.332 1.389 -0.057 1.34e-02 5.57e+03 1.82e+01 bond pdb=" C HIS B1088 " pdb=" N PHE B1089 " ideal model delta sigma weight residual 1.331 1.264 0.067 1.59e-02 3.96e+03 1.77e+01 bond pdb=" N PRO C 589 " pdb=" CD PRO C 589 " ideal model delta sigma weight residual 1.473 1.529 -0.056 1.40e-02 5.10e+03 1.62e+01 bond pdb=" C LEU A 223 " pdb=" N GLU A 224 " ideal model delta sigma weight residual 1.331 1.391 -0.060 2.07e-02 2.33e+03 8.36e+00 bond pdb=" C ILE A 664 " pdb=" N PRO A 665 " ideal model delta sigma weight residual 1.335 1.311 0.024 8.70e-03 1.32e+04 7.46e+00 ... (remaining 31758 not shown) Histogram of bond angle deviations from ideal: 97.52 - 105.72: 676 105.72 - 113.91: 18481 113.91 - 122.11: 17985 122.11 - 130.30: 5985 130.30 - 138.50: 105 Bond angle restraints: 43232 Sorted by residual: angle pdb=" C PHE A 86 " pdb=" N ASN A 87 " pdb=" CA ASN A 87 " ideal model delta sigma weight residual 121.54 132.84 -11.30 1.91e+00 2.74e-01 3.50e+01 angle pdb=" N GLU C 156 " pdb=" CA GLU C 156 " pdb=" C GLU C 156 " ideal model delta sigma weight residual 108.45 115.82 -7.37 1.26e+00 6.30e-01 3.42e+01 angle pdb=" C THR C 588 " pdb=" N PRO C 589 " pdb=" CA PRO C 589 " ideal model delta sigma weight residual 119.78 114.03 5.75 1.03e+00 9.43e-01 3.12e+01 angle pdb=" C LEU B 212 " pdb=" N VAL B 213 " pdb=" CA VAL B 213 " ideal model delta sigma weight residual 123.08 117.65 5.43 1.01e+00 9.80e-01 2.89e+01 angle pdb=" C SER A 31 " pdb=" N PHE A 32 " pdb=" CA PHE A 32 " ideal model delta sigma weight residual 122.56 115.24 7.32 1.50e+00 4.44e-01 2.38e+01 ... (remaining 43227 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 17009 17.92 - 35.83: 2006 35.83 - 53.75: 569 53.75 - 71.66: 181 71.66 - 89.58: 53 Dihedral angle restraints: 19818 sinusoidal: 8565 harmonic: 11253 Sorted by residual: dihedral pdb=" CB CYS A 538 " pdb=" SG CYS A 538 " pdb=" SG CYS A 590 " pdb=" CB CYS A 590 " ideal model delta sinusoidal sigma weight residual 93.00 12.14 80.86 1 1.00e+01 1.00e-02 8.07e+01 dihedral pdb=" CB CYS B 391 " pdb=" SG CYS B 391 " pdb=" SG CYS B 525 " pdb=" CB CYS B 525 " ideal model delta sinusoidal sigma weight residual 93.00 19.60 73.40 1 1.00e+01 1.00e-02 6.86e+01 dihedral pdb=" CB CYS A 617 " pdb=" SG CYS A 617 " pdb=" SG CYS A 649 " pdb=" CB CYS A 649 " ideal model delta sinusoidal sigma weight residual 93.00 21.08 71.92 1 1.00e+01 1.00e-02 6.62e+01 ... (remaining 19815 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.328: 5090 0.328 - 0.657: 3 0.657 - 0.985: 2 0.985 - 1.313: 1 1.313 - 1.642: 1 Chirality restraints: 5097 Sorted by residual: chirality pdb=" C1 NAG B1411 " pdb=" O4 NAG B1410 " pdb=" C2 NAG B1411 " pdb=" O5 NAG B1411 " both_signs ideal model delta sigma weight residual False -2.40 -3.08 0.68 2.00e-02 2.50e+03 1.16e+03 chirality pdb=" C1 NAG b 1 " pdb=" ND2 ASN C1134 " pdb=" C2 NAG b 1 " pdb=" O5 NAG b 1 " both_signs ideal model delta sigma weight residual False -2.40 -0.76 -1.64 2.00e-01 2.50e+01 6.74e+01 chirality pdb=" C1 NAG U 1 " pdb=" ND2 ASN C 331 " pdb=" C2 NAG U 1 " pdb=" O5 NAG U 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.19 -1.21 2.00e-01 2.50e+01 3.66e+01 ... (remaining 5094 not shown) Planarity restraints: 5528 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 331 " -0.049 2.00e-02 2.50e+03 8.12e-02 8.25e+01 pdb=" CG ASN C 331 " 0.023 2.00e-02 2.50e+03 pdb=" OD1 ASN C 331 " -0.030 2.00e-02 2.50e+03 pdb=" ND2 ASN C 331 " 0.145 2.00e-02 2.50e+03 pdb=" C1 NAG U 1 " -0.090 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C1134 " -0.022 2.00e-02 2.50e+03 3.15e-02 1.24e+01 pdb=" CG ASN C1134 " 0.010 2.00e-02 2.50e+03 pdb=" OD1 ASN C1134 " -0.010 2.00e-02 2.50e+03 pdb=" ND2 ASN C1134 " 0.056 2.00e-02 2.50e+03 pdb=" C1 NAG b 1 " -0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU L 24 " -0.051 5.00e-02 4.00e+02 7.85e-02 9.85e+00 pdb=" N PRO L 25 " 0.136 5.00e-02 4.00e+02 pdb=" CA PRO L 25 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO L 25 " -0.042 5.00e-02 4.00e+02 ... (remaining 5525 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.57: 342 2.57 - 3.15: 24578 3.15 - 3.73: 44931 3.73 - 4.32: 66247 4.32 - 4.90: 110823 Nonbonded interactions: 246921 Sorted by model distance: nonbonded pdb=" NH1 ARG C 346 " pdb=" O PHE C 347 " model vdw 1.981 2.520 nonbonded pdb=" NH1 ARG A 346 " pdb=" O PHE A 347 " model vdw 1.982 2.520 nonbonded pdb=" O ALA A 522 " pdb=" OG1 THR A 523 " model vdw 2.137 2.440 nonbonded pdb=" O ALA C 522 " pdb=" OG1 THR C 523 " model vdw 2.138 2.440 nonbonded pdb=" O SER A 813 " pdb=" OG SER A 813 " model vdw 2.183 2.440 ... (remaining 246916 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 'A' and (resid 27 through 441 or resid 451 through 475 or resid 487 throu \ gh 497 or resid 503 through 620 or resid 641 through 939 or resid 944 through 11 \ 46 or resid 1401 through 1408)) selection = (chain 'B' and (resid 27 through 620 or resid 641 through 826 or resid 855 throu \ gh 1146 or resid 1401 through 1408)) selection = (chain 'C' and (resid 27 through 441 or resid 451 through 475 or resid 487 throu \ gh 497 or resid 503 through 826 or resid 855 through 1146 or resid 1401 through \ 1408)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'J' selection = chain 'K' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' } ncs_group { reference = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'L' selection = chain 'M' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.180 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: 0.020 Extract box with map and model: 7.190 Check model and map are aligned: 0.510 Set scattering table: 0.300 Process input model: 81.760 Find NCS groups from input model: 2.300 Set up NCS constraints: 0.420 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 104.730 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7911 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 : 0.011 0.118 31763 Z= 0.720 Angle : 0.982 13.496 43232 Z= 0.560 Chirality : 0.069 1.642 5097 Planarity : 0.006 0.078 5480 Dihedral : 17.517 89.576 12448 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 13.57 Ramachandran Plot: Outliers : 0.97 % Allowed : 9.88 % Favored : 89.14 % Rotamer: Outliers : 11.97 % Allowed : 20.84 % Favored : 67.19 % Cbeta Deviations : 0.00 % 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: -3.68 (0.11), residues: 3804 helix: -2.14 (0.16), residues: 679 sheet: -1.67 (0.14), residues: 1145 loop : -3.09 (0.11), residues: 1980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP A 104 HIS 0.009 0.002 HIS A1048 PHE 0.025 0.003 PHE A 898 TYR 0.027 0.003 TYR B1067 ARG 0.008 0.001 ARG A1039 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 673 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 270 time to evaluate : 3.347 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: A 66 HIS cc_start: 0.7507 (OUTLIER) cc_final: 0.6532 (t-90) REVERT: A 153 MET cc_start: 0.1034 (mpp) cc_final: -0.1601 (ptt) REVERT: A 158 ARG cc_start: 0.5441 (OUTLIER) cc_final: 0.4939 (mtp-110) REVERT: A 389 ASP cc_start: 0.6518 (OUTLIER) cc_final: 0.6285 (m-30) REVERT: A 394 ASN cc_start: 0.5333 (m-40) cc_final: 0.4879 (m-40) REVERT: A 588 THR cc_start: 0.8721 (OUTLIER) cc_final: 0.8492 (p) REVERT: A 692 ILE cc_start: 0.8977 (OUTLIER) cc_final: 0.8713 (mt) REVERT: A 960 ASN cc_start: 0.8303 (OUTLIER) cc_final: 0.8058 (m110) REVERT: A 1039 ARG cc_start: 0.9116 (OUTLIER) cc_final: 0.8480 (mtp180) REVERT: A 1142 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.7176 (mp10) REVERT: B 278 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8554 (ttmm) REVERT: B 472 ILE cc_start: 0.4451 (OUTLIER) cc_final: 0.4157 (pt) REVERT: B 473 TYR cc_start: 0.4558 (OUTLIER) cc_final: 0.2669 (m-80) REVERT: B 533 LEU cc_start: 0.7876 (OUTLIER) cc_final: 0.7626 (pp) REVERT: C 54 LEU cc_start: 0.8892 (mm) cc_final: 0.8664 (mt) REVERT: C 86 PHE cc_start: 0.6903 (OUTLIER) cc_final: 0.5927 (t80) REVERT: C 88 ASP cc_start: 0.6265 (m-30) cc_final: 0.5789 (t0) REVERT: C 530 SER cc_start: 0.7544 (OUTLIER) cc_final: 0.7183 (m) REVERT: C 985 ASP cc_start: 0.6904 (p0) cc_final: 0.6535 (p0) REVERT: H 31 SER cc_start: 0.4899 (OUTLIER) cc_final: 0.4659 (p) REVERT: H 123 LYS cc_start: 0.3185 (OUTLIER) cc_final: 0.2658 (mtmt) REVERT: L 78 THR cc_start: 0.3741 (OUTLIER) cc_final: 0.3239 (m) REVERT: L 188 LEU cc_start: 0.1406 (tp) cc_final: 0.0961 (mt) REVERT: I 13 GLN cc_start: 0.2493 (OUTLIER) cc_final: 0.2007 (tm130) REVERT: I 123 LYS cc_start: 0.2905 (OUTLIER) cc_final: 0.2471 (mtmm) REVERT: I 203 ASN cc_start: 0.1679 (OUTLIER) cc_final: 0.1397 (m-40) REVERT: M 93 ASP cc_start: 0.0104 (OUTLIER) cc_final: -0.0462 (m-30) REVERT: M 182 TYR cc_start: 0.2987 (m-80) cc_final: 0.2535 (m-80) outliers start: 403 outliers final: 184 residues processed: 642 average time/residue: 0.9033 time to fit residues: 743.2900 Evaluate side-chains 379 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 174 time to evaluate : 3.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 158 ARG Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 517 LEU Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 673 SER Chi-restraints excluded: chain A residue 692 ILE Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 746 SER Chi-restraints excluded: chain A residue 772 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 929 SER Chi-restraints excluded: chain A residue 939 SER Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 967 SER Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1018 ILE Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 46 SER Chi-restraints excluded: chain B residue 50 SER Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 112 SER Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 278 LYS Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 371 SER Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 417 LYS Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 472 ILE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 494 SER Chi-restraints excluded: chain B residue 514 SER Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 567 ARG Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 772 VAL Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 935 GLN Chi-restraints excluded: chain B residue 968 SER Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 974 SER Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 991 VAL Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1126 CYS Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 172 SER Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 530 SER Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 555 SER Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 591 SER Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 675 GLN Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 727 LEU Chi-restraints excluded: chain C residue 768 THR Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 922 LEU Chi-restraints excluded: chain C residue 929 SER Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 968 SER Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1018 ILE Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 123 LYS Chi-restraints excluded: chain H residue 203 ASN Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 71 SER Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 163 SER Chi-restraints excluded: chain I residue 13 GLN Chi-restraints excluded: chain I residue 123 LYS Chi-restraints excluded: chain I residue 185 SER Chi-restraints excluded: chain I residue 203 ASN Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 93 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 324 optimal weight: 5.9990 chunk 291 optimal weight: 0.9980 chunk 161 optimal weight: 8.9990 chunk 99 optimal weight: 4.9990 chunk 196 optimal weight: 3.9990 chunk 155 optimal weight: 3.9990 chunk 300 optimal weight: 9.9990 chunk 116 optimal weight: 20.0000 chunk 183 optimal weight: 0.9990 chunk 224 optimal weight: 10.0000 chunk 348 optimal weight: 9.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 134 GLN A 137 ASN A 188 ASN A 239 GLN A 422 ASN A 440 ASN A 493 GLN A 498 GLN A 644 GLN A 658 ASN A 690 GLN A 703 ASN A 755 GLN A 762 GLN A 804 GLN A 856 ASN A 901 GLN A 914 ASN A 919 ASN A 926 GLN A 955 ASN A 969 ASN A 992 GLN A1002 GLN A1058 HIS B 115 GLN B 134 GLN B 188 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 487 ASN B 540 ASN B 563 GLN ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 804 GLN B 901 GLN B 914 ASN B 919 ASN B 920 GLN B 926 GLN B 992 GLN B1002 GLN B1054 GLN C 66 HIS C 188 ASN C 207 HIS C 321 GLN C 422 ASN C 440 ASN C 493 GLN C 498 GLN C 606 ASN C 641 ASN C 675 GLN C 690 GLN C 703 ASN C 751 ASN C 784 GLN C 804 GLN C 901 GLN C 914 ASN C 926 GLN C 935 GLN C 969 ASN C 992 GLN C1002 GLN C1005 GLN C1010 GLN C1071 GLN C1101 HIS H 111 GLN L 40 GLN L 60 GLN L 102 ASN L 118 GLN L 138 ASN L 198 HIS L 204 GLN I 74 ASN I 111 GLN M 40 GLN M 102 ASN M 118 GLN M 198 HIS M 204 GLN ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7892 moved from start: 0.1432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 31763 Z= 0.318 Angle : 0.773 14.021 43232 Z= 0.392 Chirality : 0.052 0.546 5097 Planarity : 0.005 0.054 5480 Dihedral : 11.211 85.598 5913 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 8.49 Ramachandran Plot: Outliers : 0.21 % Allowed : 7.86 % Favored : 91.93 % Rotamer: Outliers : 7.93 % Allowed : 23.40 % Favored : 68.68 % Cbeta Deviations : 0.00 % 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: -2.41 (0.12), residues: 3804 helix: -0.32 (0.19), residues: 670 sheet: -0.83 (0.15), residues: 1095 loop : -2.58 (0.12), residues: 2039 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 104 HIS 0.008 0.001 HIS L 198 PHE 0.022 0.002 PHE A 140 TYR 0.023 0.002 TYR B1067 ARG 0.006 0.001 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 475 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 208 time to evaluate : 3.322 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: A 153 MET cc_start: 0.0949 (mpp) cc_final: -0.1694 (ptt) REVERT: A 389 ASP cc_start: 0.6591 (OUTLIER) cc_final: 0.6356 (m-30) REVERT: A 394 ASN cc_start: 0.5057 (m-40) cc_final: 0.4569 (m-40) REVERT: A 994 ASP cc_start: 0.7837 (OUTLIER) cc_final: 0.7401 (m-30) REVERT: A 1142 GLN cc_start: 0.7691 (OUTLIER) cc_final: 0.7222 (mp10) REVERT: B 355 ARG cc_start: 0.7648 (OUTLIER) cc_final: 0.6195 (ttp-170) REVERT: B 787 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8107 (mt0) REVERT: B 912 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8744 (m) REVERT: C 88 ASP cc_start: 0.6297 (m-30) cc_final: 0.5875 (t0) REVERT: C 658 ASN cc_start: 0.7504 (OUTLIER) cc_final: 0.6929 (m-40) REVERT: C 985 ASP cc_start: 0.6804 (OUTLIER) cc_final: 0.6480 (p0) REVERT: H 59 TYR cc_start: 0.2365 (m-80) cc_final: 0.1561 (m-80) REVERT: H 123 LYS cc_start: 0.3743 (OUTLIER) cc_final: 0.3318 (pttt) REVERT: L 199 ARG cc_start: 0.1195 (OUTLIER) cc_final: 0.0741 (mmp80) REVERT: I 123 LYS cc_start: 0.3165 (OUTLIER) cc_final: 0.2655 (mtmm) REVERT: I 176 LEU cc_start: 0.1934 (OUTLIER) cc_final: 0.1007 (pp) REVERT: I 207 LYS cc_start: 0.2265 (OUTLIER) cc_final: 0.1853 (pttt) REVERT: M 93 ASP cc_start: 0.0116 (OUTLIER) cc_final: -0.0612 (m-30) REVERT: M 199 ARG cc_start: 0.2017 (OUTLIER) cc_final: 0.1404 (ptt-90) outliers start: 267 outliers final: 142 residues processed: 445 average time/residue: 0.9612 time to fit residues: 542.3700 Evaluate side-chains 339 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 182 time to evaluate : 3.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 673 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 929 SER Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 982 SER Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 453 TYR Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 465 GLU Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 935 GLN Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1126 CYS Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 555 SER Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 591 SER Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 123 LYS Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain L residue 199 ARG Chi-restraints excluded: chain I residue 95 TYR Chi-restraints excluded: chain I residue 123 LYS Chi-restraints excluded: chain I residue 136 SER Chi-restraints excluded: chain I residue 144 LEU Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 185 SER Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 199 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 193 optimal weight: 0.6980 chunk 108 optimal weight: 10.0000 chunk 290 optimal weight: 2.9990 chunk 237 optimal weight: 10.0000 chunk 96 optimal weight: 2.9990 chunk 349 optimal weight: 20.0000 chunk 377 optimal weight: 7.9990 chunk 311 optimal weight: 30.0000 chunk 346 optimal weight: 8.9990 chunk 119 optimal weight: 6.9990 chunk 280 optimal weight: 6.9990 overall best weight: 4.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 856 ASN A 955 ASN A1002 GLN A1142 GLN B 354 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 755 GLN ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 360 ASN C1002 GLN C1005 GLN ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 74 ASN ** L 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 102 ASN ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7914 moved from start: 0.1826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 31763 Z= 0.408 Angle : 0.788 15.946 43232 Z= 0.397 Chirality : 0.053 0.464 5097 Planarity : 0.005 0.058 5480 Dihedral : 10.131 77.234 5753 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.39 % Favored : 91.48 % Rotamer: Outliers : 8.31 % Allowed : 23.19 % Favored : 68.50 % Cbeta Deviations : 0.00 % 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: -2.04 (0.13), residues: 3804 helix: 0.13 (0.20), residues: 669 sheet: -0.52 (0.15), residues: 1118 loop : -2.46 (0.12), residues: 2017 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 104 HIS 0.007 0.001 HIS A 207 PHE 0.023 0.002 PHE A 898 TYR 0.025 0.002 TYR C1067 ARG 0.005 0.001 ARG C1039 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 487 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 207 time to evaluate : 3.026 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: A 153 MET cc_start: 0.1091 (mpp) cc_final: -0.1480 (tmm) REVERT: A 389 ASP cc_start: 0.6807 (OUTLIER) cc_final: 0.6575 (m-30) REVERT: A 394 ASN cc_start: 0.5011 (m-40) cc_final: 0.4576 (m-40) REVERT: A 554 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6622 (mp0) REVERT: A 787 GLN cc_start: 0.8832 (OUTLIER) cc_final: 0.7773 (mm110) REVERT: A 907 ASN cc_start: 0.8649 (OUTLIER) cc_final: 0.8312 (m110) REVERT: A 982 SER cc_start: 0.8017 (OUTLIER) cc_final: 0.7813 (m) REVERT: A 983 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7555 (ptt90) REVERT: A 994 ASP cc_start: 0.7857 (OUTLIER) cc_final: 0.7408 (m-30) REVERT: A 1142 GLN cc_start: 0.7742 (OUTLIER) cc_final: 0.7326 (mp-120) REVERT: B 214 ARG cc_start: 0.3182 (OUTLIER) cc_final: 0.2120 (pmt-80) REVERT: B 355 ARG cc_start: 0.7638 (OUTLIER) cc_final: 0.6163 (ttp-170) REVERT: B 472 ILE cc_start: 0.4276 (OUTLIER) cc_final: 0.4042 (pt) REVERT: B 473 TYR cc_start: 0.4546 (OUTLIER) cc_final: 0.3737 (m-80) REVERT: B 787 GLN cc_start: 0.8581 (OUTLIER) cc_final: 0.8116 (mt0) REVERT: C 28 TYR cc_start: 0.7167 (m-80) cc_final: 0.6861 (m-80) REVERT: C 86 PHE cc_start: 0.6800 (OUTLIER) cc_final: 0.6023 (t80) REVERT: C 314 GLN cc_start: 0.8297 (OUTLIER) cc_final: 0.8029 (tp40) REVERT: C 658 ASN cc_start: 0.7552 (OUTLIER) cc_final: 0.6993 (m-40) REVERT: H 199 THR cc_start: 0.1637 (OUTLIER) cc_final: 0.1225 (m) REVERT: L 169 VAL cc_start: 0.2568 (OUTLIER) cc_final: 0.2235 (p) REVERT: L 172 THR cc_start: -0.0526 (OUTLIER) cc_final: -0.1018 (t) REVERT: L 199 ARG cc_start: 0.1177 (OUTLIER) cc_final: 0.0714 (mmp80) REVERT: I 123 LYS cc_start: 0.3131 (OUTLIER) cc_final: 0.2540 (mtmm) REVERT: I 176 LEU cc_start: 0.1417 (OUTLIER) cc_final: 0.0574 (pp) REVERT: I 207 LYS cc_start: 0.2367 (OUTLIER) cc_final: 0.1886 (pttt) REVERT: M 93 ASP cc_start: 0.0949 (OUTLIER) cc_final: -0.0181 (m-30) REVERT: M 112 LYS cc_start: 0.2829 (OUTLIER) cc_final: 0.2058 (mptt) REVERT: M 196 LYS cc_start: 0.0556 (tptt) cc_final: 0.0241 (mmmt) REVERT: M 199 ARG cc_start: 0.2124 (OUTLIER) cc_final: 0.1439 (ptt-90) outliers start: 280 outliers final: 176 residues processed: 458 average time/residue: 0.9435 time to fit residues: 546.8931 Evaluate side-chains 385 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 183 time to evaluate : 3.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 114 THR Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 673 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 982 SER Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 465 GLU Chi-restraints excluded: chain B residue 472 ILE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 591 SER Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 123 LYS Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 203 ASN Chi-restraints excluded: chain H residue 207 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 44 SER Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 199 ARG Chi-restraints excluded: chain I residue 102 THR Chi-restraints excluded: chain I residue 123 LYS Chi-restraints excluded: chain I residue 136 SER Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 112 LYS Chi-restraints excluded: chain M residue 114 THR Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 345 optimal weight: 5.9990 chunk 262 optimal weight: 5.9990 chunk 181 optimal weight: 2.9990 chunk 38 optimal weight: 0.3980 chunk 166 optimal weight: 1.9990 chunk 234 optimal weight: 9.9990 chunk 350 optimal weight: 5.9990 chunk 371 optimal weight: 20.0000 chunk 183 optimal weight: 2.9990 chunk 332 optimal weight: 10.0000 chunk 100 optimal weight: 10.0000 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 856 ASN A 955 ASN A1002 GLN B 422 ASN ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 607 GLN B 755 GLN B 914 ASN B1002 GLN C 207 HIS C 360 ASN C 460 ASN C1002 GLN C1005 GLN ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 6 GLN ** L 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7897 moved from start: 0.2128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 31763 Z= 0.299 Angle : 0.721 14.949 43232 Z= 0.361 Chirality : 0.050 0.596 5097 Planarity : 0.005 0.054 5480 Dihedral : 9.637 80.520 5740 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.54 % Favored : 92.35 % Rotamer: Outliers : 7.54 % Allowed : 23.87 % Favored : 68.59 % Cbeta Deviations : 0.00 % 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: -1.71 (0.13), residues: 3804 helix: 0.51 (0.20), residues: 670 sheet: -0.24 (0.15), residues: 1099 loop : -2.32 (0.12), residues: 2035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 104 HIS 0.005 0.001 HIS A1048 PHE 0.018 0.002 PHE A 898 TYR 0.023 0.002 TYR B1067 ARG 0.006 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 440 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 186 time to evaluate : 3.316 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: A 389 ASP cc_start: 0.7093 (OUTLIER) cc_final: 0.6838 (m-30) REVERT: A 394 ASN cc_start: 0.5302 (m-40) cc_final: 0.4874 (m-40) REVERT: A 554 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.6753 (mp0) REVERT: A 787 GLN cc_start: 0.8787 (OUTLIER) cc_final: 0.7741 (mm110) REVERT: A 907 ASN cc_start: 0.8580 (OUTLIER) cc_final: 0.8255 (m110) REVERT: A 985 ASP cc_start: 0.6628 (OUTLIER) cc_final: 0.6244 (p0) REVERT: A 994 ASP cc_start: 0.7770 (OUTLIER) cc_final: 0.7346 (m-30) REVERT: A 1142 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.7295 (mp-120) REVERT: B 110 LEU cc_start: 0.6267 (OUTLIER) cc_final: 0.5989 (tp) REVERT: B 153 MET cc_start: 0.3134 (OUTLIER) cc_final: 0.1923 (tmt) REVERT: B 214 ARG cc_start: 0.3127 (OUTLIER) cc_final: 0.1101 (mtp180) REVERT: B 224 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7335 (mt-10) REVERT: B 355 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.6164 (ttp-170) REVERT: B 472 ILE cc_start: 0.4281 (OUTLIER) cc_final: 0.4052 (pt) REVERT: B 473 TYR cc_start: 0.4385 (OUTLIER) cc_final: 0.3787 (m-80) REVERT: B 560 LEU cc_start: 0.5735 (OUTLIER) cc_final: 0.5425 (mp) REVERT: B 787 GLN cc_start: 0.8538 (OUTLIER) cc_final: 0.8099 (mt0) REVERT: C 28 TYR cc_start: 0.7106 (m-80) cc_final: 0.6702 (m-80) REVERT: C 86 PHE cc_start: 0.6759 (OUTLIER) cc_final: 0.6172 (t80) REVERT: C 88 ASP cc_start: 0.6339 (m-30) cc_final: 0.6012 (t0) REVERT: C 314 GLN cc_start: 0.8294 (OUTLIER) cc_final: 0.8011 (tp40) REVERT: C 658 ASN cc_start: 0.7541 (OUTLIER) cc_final: 0.7004 (m-40) REVERT: C 740 MET cc_start: 0.7834 (OUTLIER) cc_final: 0.7633 (ttt) REVERT: H 34 MET cc_start: 0.3362 (mmm) cc_final: 0.2837 (mmp) REVERT: H 199 THR cc_start: 0.1624 (OUTLIER) cc_final: 0.1258 (m) REVERT: L 97 MET cc_start: 0.4376 (mtp) cc_final: 0.3972 (mtp) REVERT: I 123 LYS cc_start: 0.2969 (OUTLIER) cc_final: 0.2281 (mtmm) REVERT: I 176 LEU cc_start: 0.1271 (OUTLIER) cc_final: 0.0464 (pp) REVERT: I 207 LYS cc_start: 0.2298 (OUTLIER) cc_final: 0.1809 (pttt) REVERT: M 93 ASP cc_start: 0.0690 (OUTLIER) cc_final: -0.0236 (m-30) REVERT: M 196 LYS cc_start: 0.0570 (tptt) cc_final: 0.0323 (mmmt) outliers start: 254 outliers final: 158 residues processed: 413 average time/residue: 0.9490 time to fit residues: 498.4513 Evaluate side-chains 357 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 174 time to evaluate : 3.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 155 SER Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 1074 ASN Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 472 ILE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 203 ASN Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain I residue 102 THR Chi-restraints excluded: chain I residue 123 LYS Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 114 THR Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 202 SER Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 309 optimal weight: 4.9990 chunk 210 optimal weight: 20.0000 chunk 5 optimal weight: 9.9990 chunk 276 optimal weight: 0.8980 chunk 153 optimal weight: 6.9990 chunk 316 optimal weight: 20.0000 chunk 256 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 189 optimal weight: 3.9990 chunk 333 optimal weight: 10.0000 chunk 93 optimal weight: 0.9980 overall best weight: 3.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 856 ASN A 955 ASN A1002 GLN A1011 GLN B 280 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 755 GLN C1002 GLN C1005 GLN H 74 ASN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.2288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 31763 Z= 0.320 Angle : 0.724 14.977 43232 Z= 0.362 Chirality : 0.051 0.568 5097 Planarity : 0.005 0.054 5480 Dihedral : 9.401 82.719 5723 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 8.26 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.07 % Favored : 91.82 % Rotamer: Outliers : 7.87 % Allowed : 23.43 % Favored : 68.71 % Cbeta Deviations : 0.00 % 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: -1.58 (0.13), residues: 3804 helix: 0.62 (0.20), residues: 670 sheet: -0.17 (0.15), residues: 1081 loop : -2.22 (0.12), residues: 2053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 104 HIS 0.020 0.001 HIS C 207 PHE 0.019 0.002 PHE A 898 TYR 0.023 0.002 TYR B1067 ARG 0.006 0.000 ARG C 355 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 450 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 185 time to evaluate : 3.309 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: A 153 MET cc_start: 0.1136 (mpp) cc_final: -0.1418 (tmm) REVERT: A 355 ARG cc_start: 0.7342 (OUTLIER) cc_final: 0.7008 (ttm170) REVERT: A 389 ASP cc_start: 0.7160 (OUTLIER) cc_final: 0.6912 (m-30) REVERT: A 394 ASN cc_start: 0.5208 (m-40) cc_final: 0.4795 (m-40) REVERT: A 554 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6614 (mp0) REVERT: A 787 GLN cc_start: 0.8812 (OUTLIER) cc_final: 0.7754 (mm110) REVERT: A 907 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8274 (m110) REVERT: A 983 ARG cc_start: 0.7829 (OUTLIER) cc_final: 0.7571 (ptt90) REVERT: A 985 ASP cc_start: 0.6619 (OUTLIER) cc_final: 0.6410 (p0) REVERT: A 994 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7375 (m-30) REVERT: A 1113 GLN cc_start: 0.8584 (OUTLIER) cc_final: 0.7837 (mm110) REVERT: A 1142 GLN cc_start: 0.7665 (OUTLIER) cc_final: 0.7284 (mp-120) REVERT: B 153 MET cc_start: 0.2947 (OUTLIER) cc_final: 0.1922 (tmt) REVERT: B 214 ARG cc_start: 0.2993 (OUTLIER) cc_final: 0.2088 (pmt-80) REVERT: B 224 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7281 (mt-10) REVERT: B 245 HIS cc_start: 0.6085 (m-70) cc_final: 0.5023 (m-70) REVERT: B 355 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.6165 (ttp-170) REVERT: B 473 TYR cc_start: 0.4489 (OUTLIER) cc_final: 0.4012 (m-80) REVERT: B 560 LEU cc_start: 0.5615 (OUTLIER) cc_final: 0.5299 (mp) REVERT: B 614 ASP cc_start: 0.7286 (OUTLIER) cc_final: 0.7053 (t0) REVERT: B 787 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.8127 (mt0) REVERT: C 28 TYR cc_start: 0.7091 (m-80) cc_final: 0.6682 (m-80) REVERT: C 86 PHE cc_start: 0.6771 (OUTLIER) cc_final: 0.6079 (t80) REVERT: C 314 GLN cc_start: 0.8299 (OUTLIER) cc_final: 0.8013 (tp40) REVERT: C 658 ASN cc_start: 0.7548 (OUTLIER) cc_final: 0.7020 (m-40) REVERT: C 740 MET cc_start: 0.7857 (OUTLIER) cc_final: 0.7641 (ttt) REVERT: H 34 MET cc_start: 0.3176 (mmm) cc_final: 0.2365 (mmm) REVERT: H 199 THR cc_start: 0.1767 (OUTLIER) cc_final: 0.1395 (m) REVERT: L 97 MET cc_start: 0.4437 (mtp) cc_final: 0.4234 (mtp) REVERT: L 199 ARG cc_start: 0.1185 (OUTLIER) cc_final: 0.0701 (mmp80) REVERT: I 123 LYS cc_start: 0.3037 (OUTLIER) cc_final: 0.2396 (mtmm) REVERT: I 176 LEU cc_start: 0.1253 (OUTLIER) cc_final: 0.0442 (pp) REVERT: I 207 LYS cc_start: 0.2489 (OUTLIER) cc_final: 0.1964 (pttt) REVERT: M 93 ASP cc_start: 0.0570 (OUTLIER) cc_final: -0.0191 (m-30) REVERT: M 114 THR cc_start: 0.4447 (OUTLIER) cc_final: 0.4172 (p) REVERT: M 196 LYS cc_start: 0.0429 (tptt) cc_final: 0.0168 (mmmt) REVERT: M 199 ARG cc_start: 0.1978 (OUTLIER) cc_final: 0.1340 (ptt-90) outliers start: 265 outliers final: 175 residues processed: 424 average time/residue: 0.9725 time to fit residues: 537.4975 Evaluate side-chains 377 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 172 time to evaluate : 3.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 114 THR Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 355 ARG Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 772 VAL Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 438 SER Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 203 ASN Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain L residue 199 ARG Chi-restraints excluded: chain I residue 3 GLN Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 123 LYS Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 114 THR Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 181 LYS Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 202 SER Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 124 optimal weight: 6.9990 chunk 334 optimal weight: 5.9990 chunk 73 optimal weight: 2.9990 chunk 217 optimal weight: 3.9990 chunk 91 optimal weight: 0.7980 chunk 371 optimal weight: 9.9990 chunk 308 optimal weight: 30.0000 chunk 172 optimal weight: 0.9990 chunk 30 optimal weight: 7.9990 chunk 122 optimal weight: 0.7980 chunk 195 optimal weight: 0.8980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 360 ASN A 856 ASN A 955 ASN A1002 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 703 ASN B 755 GLN B 914 ASN B1002 GLN C 207 HIS C1002 GLN C1005 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.2607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 31763 Z= 0.183 Angle : 0.651 12.235 43232 Z= 0.324 Chirality : 0.048 0.659 5097 Planarity : 0.004 0.053 5480 Dihedral : 8.698 78.887 5717 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.89 % Favored : 93.03 % Rotamer: Outliers : 6.12 % Allowed : 25.09 % Favored : 68.79 % Cbeta Deviations : 0.00 % 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: -1.27 (0.13), residues: 3804 helix: 1.14 (0.21), residues: 667 sheet: 0.01 (0.15), residues: 1085 loop : -2.10 (0.12), residues: 2052 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 436 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE B 515 TYR 0.019 0.001 TYR A1067 ARG 0.006 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 397 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 191 time to evaluate : 3.620 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: A 389 ASP cc_start: 0.7140 (OUTLIER) cc_final: 0.6904 (m-30) REVERT: A 394 ASN cc_start: 0.5175 (m-40) cc_final: 0.4754 (m110) REVERT: A 544 ASN cc_start: 0.8100 (p0) cc_final: 0.7829 (p0) REVERT: A 554 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6542 (mp0) REVERT: A 787 GLN cc_start: 0.8721 (OUTLIER) cc_final: 0.7673 (mm110) REVERT: A 907 ASN cc_start: 0.8525 (OUTLIER) cc_final: 0.8189 (m110) REVERT: A 951 VAL cc_start: 0.8361 (OUTLIER) cc_final: 0.8146 (t) REVERT: A 960 ASN cc_start: 0.8229 (OUTLIER) cc_final: 0.8025 (m110) REVERT: A 983 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7492 (ptt90) REVERT: A 1113 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8282 (mm110) REVERT: A 1142 GLN cc_start: 0.7631 (OUTLIER) cc_final: 0.7259 (mp-120) REVERT: B 110 LEU cc_start: 0.6168 (OUTLIER) cc_final: 0.5916 (tp) REVERT: B 214 ARG cc_start: 0.2749 (OUTLIER) cc_final: 0.1406 (tpp80) REVERT: B 224 GLU cc_start: 0.7706 (OUTLIER) cc_final: 0.7261 (mt-10) REVERT: B 245 HIS cc_start: 0.6068 (m-70) cc_final: 0.5010 (m-70) REVERT: B 355 ARG cc_start: 0.7585 (OUTLIER) cc_final: 0.6187 (ttp-170) REVERT: B 473 TYR cc_start: 0.4604 (OUTLIER) cc_final: 0.4130 (m-80) REVERT: B 560 LEU cc_start: 0.5741 (OUTLIER) cc_final: 0.5433 (mp) REVERT: B 787 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.8123 (mt0) REVERT: B 878 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.9014 (tt) REVERT: B 912 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8777 (m) REVERT: C 28 TYR cc_start: 0.7043 (m-80) cc_final: 0.6581 (m-80) REVERT: C 235 ILE cc_start: 0.6620 (mt) cc_final: 0.6325 (tp) REVERT: C 314 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7993 (tp40) REVERT: C 658 ASN cc_start: 0.7494 (OUTLIER) cc_final: 0.6995 (m-40) REVERT: C 976 VAL cc_start: 0.9271 (OUTLIER) cc_final: 0.9022 (t) REVERT: H 34 MET cc_start: 0.2942 (mmm) cc_final: 0.2251 (mmm) REVERT: L 199 ARG cc_start: 0.1190 (OUTLIER) cc_final: 0.0864 (mmp-170) REVERT: I 176 LEU cc_start: 0.1293 (OUTLIER) cc_final: 0.0471 (pp) REVERT: I 207 LYS cc_start: 0.2377 (OUTLIER) cc_final: 0.1892 (pttt) REVERT: M 93 ASP cc_start: 0.0843 (OUTLIER) cc_final: 0.0203 (m-30) REVERT: M 196 LYS cc_start: 0.0270 (tptt) cc_final: 0.0036 (mmmt) REVERT: M 199 ARG cc_start: 0.1974 (OUTLIER) cc_final: 0.1346 (ptt-90) outliers start: 206 outliers final: 118 residues processed: 380 average time/residue: 0.9753 time to fit residues: 470.7507 Evaluate side-chains 319 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 175 time to evaluate : 3.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 199 ARG Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 181 LYS Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 202 SER Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 358 optimal weight: 0.7980 chunk 41 optimal weight: 1.9990 chunk 211 optimal weight: 10.0000 chunk 271 optimal weight: 1.9990 chunk 210 optimal weight: 20.0000 chunk 312 optimal weight: 50.0000 chunk 207 optimal weight: 20.0000 chunk 370 optimal weight: 30.0000 chunk 231 optimal weight: 7.9990 chunk 225 optimal weight: 20.0000 chunk 170 optimal weight: 20.0000 overall best weight: 4.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 824 ASN A 856 ASN A 955 ASN A1002 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN C 134 GLN C 460 ASN C1002 GLN C1005 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7920 moved from start: 0.2562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.106 31763 Z= 0.427 Angle : 0.781 15.881 43232 Z= 0.390 Chirality : 0.054 0.598 5097 Planarity : 0.005 0.058 5480 Dihedral : 9.005 85.747 5690 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.41 % Favored : 91.54 % Rotamer: Outliers : 6.65 % Allowed : 24.64 % Favored : 68.71 % Cbeta Deviations : 0.00 % 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: -1.46 (0.13), residues: 3804 helix: 0.72 (0.20), residues: 666 sheet: -0.14 (0.15), residues: 1098 loop : -2.11 (0.12), residues: 2040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 104 HIS 0.007 0.001 HIS A1048 PHE 0.023 0.002 PHE A 898 TYR 0.026 0.002 TYR B1067 ARG 0.006 0.001 ARG C1039 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 398 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 174 time to evaluate : 3.144 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: A 153 MET cc_start: 0.1125 (mpp) cc_final: -0.1463 (tmm) REVERT: A 355 ARG cc_start: 0.7305 (OUTLIER) cc_final: 0.6998 (ttm170) REVERT: A 389 ASP cc_start: 0.7272 (OUTLIER) cc_final: 0.7014 (m-30) REVERT: A 394 ASN cc_start: 0.5245 (m-40) cc_final: 0.4811 (m110) REVERT: A 554 GLU cc_start: 0.7324 (OUTLIER) cc_final: 0.6579 (mp0) REVERT: A 692 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8617 (mt) REVERT: A 787 GLN cc_start: 0.8830 (OUTLIER) cc_final: 0.7773 (mm110) REVERT: A 907 ASN cc_start: 0.8648 (OUTLIER) cc_final: 0.8353 (m110) REVERT: A 983 ARG cc_start: 0.7863 (OUTLIER) cc_final: 0.7575 (ptt90) REVERT: A 1039 ARG cc_start: 0.9155 (OUTLIER) cc_final: 0.8437 (mtm110) REVERT: A 1113 GLN cc_start: 0.8579 (OUTLIER) cc_final: 0.7795 (mm110) REVERT: A 1142 GLN cc_start: 0.7623 (OUTLIER) cc_final: 0.7199 (mp-120) REVERT: B 110 LEU cc_start: 0.6283 (OUTLIER) cc_final: 0.5995 (tp) REVERT: B 214 ARG cc_start: 0.3108 (OUTLIER) cc_final: 0.2086 (pmt-80) REVERT: B 224 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.7309 (mt-10) REVERT: B 245 HIS cc_start: 0.6104 (m-70) cc_final: 0.5007 (m-70) REVERT: B 355 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.6089 (ttp-170) REVERT: B 357 ARG cc_start: 0.7443 (tpp80) cc_final: 0.7229 (tpp80) REVERT: B 392 PHE cc_start: 0.8195 (m-80) cc_final: 0.7906 (m-80) REVERT: B 473 TYR cc_start: 0.4636 (OUTLIER) cc_final: 0.4186 (m-80) REVERT: B 560 LEU cc_start: 0.5751 (OUTLIER) cc_final: 0.5423 (mp) REVERT: B 787 GLN cc_start: 0.8640 (OUTLIER) cc_final: 0.8097 (mt0) REVERT: C 28 TYR cc_start: 0.7183 (m-80) cc_final: 0.6687 (m-80) REVERT: C 314 GLN cc_start: 0.8318 (OUTLIER) cc_final: 0.8009 (tp40) REVERT: C 368 LEU cc_start: 0.7383 (OUTLIER) cc_final: 0.6998 (tp) REVERT: C 658 ASN cc_start: 0.7634 (OUTLIER) cc_final: 0.7119 (m-40) REVERT: C 787 GLN cc_start: 0.8592 (OUTLIER) cc_final: 0.8115 (mm-40) REVERT: L 97 MET cc_start: 0.4759 (mtp) cc_final: 0.4417 (mtp) REVERT: L 196 LYS cc_start: 0.1203 (OUTLIER) cc_final: 0.0769 (tppt) REVERT: L 199 ARG cc_start: 0.1294 (OUTLIER) cc_final: 0.0720 (mmp-170) REVERT: I 3 GLN cc_start: 0.5200 (OUTLIER) cc_final: 0.3484 (pp30) REVERT: I 176 LEU cc_start: 0.1223 (OUTLIER) cc_final: 0.0535 (pp) REVERT: I 207 LYS cc_start: 0.2373 (OUTLIER) cc_final: 0.1809 (pttt) REVERT: M 93 ASP cc_start: 0.1012 (OUTLIER) cc_final: 0.0191 (m-30) REVERT: M 196 LYS cc_start: 0.0285 (tptt) cc_final: 0.0056 (mmmt) REVERT: M 199 ARG cc_start: 0.1954 (OUTLIER) cc_final: 0.1293 (ptt-90) outliers start: 224 outliers final: 152 residues processed: 379 average time/residue: 0.9835 time to fit residues: 471.5364 Evaluate side-chains 345 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 165 time to evaluate : 3.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 114 THR Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 355 ARG Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 692 ILE Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 438 SER Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 673 SER Chi-restraints excluded: chain C residue 787 GLN Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 52 TRP Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain H residue 198 GLN Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 196 LYS Chi-restraints excluded: chain L residue 199 ARG Chi-restraints excluded: chain I residue 3 GLN Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 181 LYS Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 202 SER Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 228 optimal weight: 0.0060 chunk 147 optimal weight: 9.9990 chunk 221 optimal weight: 4.9990 chunk 111 optimal weight: 1.9990 chunk 72 optimal weight: 0.9980 chunk 71 optimal weight: 3.9990 chunk 235 optimal weight: 20.0000 chunk 252 optimal weight: 5.9990 chunk 182 optimal weight: 2.9990 chunk 34 optimal weight: 30.0000 chunk 290 optimal weight: 0.7980 overall best weight: 1.3600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 360 ASN A 856 ASN A 955 ASN A1002 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN C1002 GLN C1005 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7873 moved from start: 0.2786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 31763 Z= 0.200 Angle : 0.679 13.225 43232 Z= 0.336 Chirality : 0.049 0.751 5097 Planarity : 0.005 0.084 5480 Dihedral : 8.542 81.486 5687 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 8.08 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.05 % Favored : 92.90 % Rotamer: Outliers : 5.79 % Allowed : 25.45 % Favored : 68.76 % Cbeta Deviations : 0.00 % 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: -1.21 (0.13), residues: 3804 helix: 1.16 (0.21), residues: 663 sheet: -0.02 (0.15), residues: 1095 loop : -2.01 (0.12), residues: 2046 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 436 HIS 0.004 0.001 HIS H 35 PHE 0.019 0.001 PHE C 342 TYR 0.020 0.001 TYR B1067 ARG 0.005 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 171 time to evaluate : 3.326 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: A 355 ARG cc_start: 0.7259 (OUTLIER) cc_final: 0.6946 (ttm170) REVERT: A 394 ASN cc_start: 0.5199 (m-40) cc_final: 0.4796 (m110) REVERT: A 417 LYS cc_start: 0.5109 (OUTLIER) cc_final: 0.4494 (ptmt) REVERT: A 554 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6561 (mp0) REVERT: A 692 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8614 (mt) REVERT: A 787 GLN cc_start: 0.8767 (OUTLIER) cc_final: 0.7718 (mm110) REVERT: A 907 ASN cc_start: 0.8554 (OUTLIER) cc_final: 0.8240 (m110) REVERT: A 983 ARG cc_start: 0.7807 (OUTLIER) cc_final: 0.7513 (ptt90) REVERT: A 1039 ARG cc_start: 0.9102 (OUTLIER) cc_final: 0.8573 (mtm180) REVERT: A 1113 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7821 (mm110) REVERT: A 1142 GLN cc_start: 0.7613 (OUTLIER) cc_final: 0.7281 (mp-120) REVERT: B 214 ARG cc_start: 0.2920 (OUTLIER) cc_final: 0.1141 (mtp180) REVERT: B 224 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7285 (mt-10) REVERT: B 245 HIS cc_start: 0.6087 (m-70) cc_final: 0.4990 (m-70) REVERT: B 355 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.6106 (ttp-170) REVERT: B 392 PHE cc_start: 0.8070 (m-80) cc_final: 0.7858 (m-80) REVERT: B 473 TYR cc_start: 0.4530 (OUTLIER) cc_final: 0.4153 (m-80) REVERT: B 560 LEU cc_start: 0.5699 (OUTLIER) cc_final: 0.5382 (mp) REVERT: B 614 ASP cc_start: 0.7216 (OUTLIER) cc_final: 0.6952 (t0) REVERT: B 787 GLN cc_start: 0.8498 (OUTLIER) cc_final: 0.8073 (mt0) REVERT: B 878 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8989 (tt) REVERT: C 28 TYR cc_start: 0.7029 (m-80) cc_final: 0.6574 (m-80) REVERT: C 86 PHE cc_start: 0.6760 (OUTLIER) cc_final: 0.5934 (t80) REVERT: C 235 ILE cc_start: 0.6697 (mt) cc_final: 0.6455 (tp) REVERT: C 314 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.7995 (tp40) REVERT: C 368 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.6911 (tp) REVERT: C 658 ASN cc_start: 0.7513 (OUTLIER) cc_final: 0.7012 (m-40) REVERT: H 34 MET cc_start: 0.3456 (mmm) cc_final: 0.2680 (mmm) REVERT: L 97 MET cc_start: 0.4791 (mtp) cc_final: 0.4506 (mtp) REVERT: I 176 LEU cc_start: 0.0830 (OUTLIER) cc_final: 0.0210 (pp) REVERT: I 193 SER cc_start: 0.1239 (p) cc_final: 0.1036 (t) REVERT: I 207 LYS cc_start: 0.2507 (OUTLIER) cc_final: 0.1935 (pttt) REVERT: M 93 ASP cc_start: 0.0915 (OUTLIER) cc_final: 0.0187 (m-30) REVERT: M 199 ARG cc_start: 0.1768 (OUTLIER) cc_final: 0.1187 (ptt-90) outliers start: 195 outliers final: 135 residues processed: 353 average time/residue: 0.9991 time to fit residues: 448.0785 Evaluate side-chains 321 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 160 time to evaluate : 3.336 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 355 ARG Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 692 ILE Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 673 SER Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain H residue 198 GLN Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 181 LYS Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 336 optimal weight: 40.0000 chunk 354 optimal weight: 20.0000 chunk 323 optimal weight: 30.0000 chunk 344 optimal weight: 9.9990 chunk 207 optimal weight: 3.9990 chunk 150 optimal weight: 7.9990 chunk 270 optimal weight: 0.2980 chunk 105 optimal weight: 8.9990 chunk 311 optimal weight: 40.0000 chunk 326 optimal weight: 2.9990 chunk 343 optimal weight: 20.0000 overall best weight: 4.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 501 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 856 ASN A 955 ASN A1002 GLN B 87 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 501 ASN C1002 GLN C1005 GLN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 40 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 177 GLN ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7926 moved from start: 0.2758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.111 31763 Z= 0.454 Angle : 0.801 16.756 43232 Z= 0.398 Chirality : 0.055 0.713 5097 Planarity : 0.005 0.071 5480 Dihedral : 9.052 87.348 5683 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.44 % Favored : 91.51 % Rotamer: Outliers : 6.12 % Allowed : 25.24 % Favored : 68.65 % Cbeta Deviations : 0.00 % 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: -1.43 (0.13), residues: 3804 helix: 0.67 (0.20), residues: 665 sheet: -0.14 (0.15), residues: 1090 loop : -2.05 (0.12), residues: 2049 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 104 HIS 0.007 0.001 HIS C1048 PHE 0.023 0.003 PHE A 898 TYR 0.026 0.002 TYR C1067 ARG 0.007 0.001 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 373 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 167 time to evaluate : 3.487 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 153 MET cc_start: 0.1436 (mpp) cc_final: -0.1312 (ptt) REVERT: A 355 ARG cc_start: 0.7358 (OUTLIER) cc_final: 0.7031 (ttm170) REVERT: A 394 ASN cc_start: 0.5305 (m-40) cc_final: 0.4906 (m110) REVERT: A 417 LYS cc_start: 0.5526 (OUTLIER) cc_final: 0.4620 (tttp) REVERT: A 554 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6526 (mp0) REVERT: A 692 ILE cc_start: 0.8865 (OUTLIER) cc_final: 0.8601 (mt) REVERT: A 787 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.7769 (mm110) REVERT: A 907 ASN cc_start: 0.8658 (OUTLIER) cc_final: 0.8380 (m110) REVERT: A 983 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7589 (ptt90) REVERT: A 985 ASP cc_start: 0.6744 (OUTLIER) cc_final: 0.6331 (p0) REVERT: A 1039 ARG cc_start: 0.9163 (OUTLIER) cc_final: 0.8440 (mtm110) REVERT: A 1113 GLN cc_start: 0.8619 (OUTLIER) cc_final: 0.7818 (mm110) REVERT: B 66 HIS cc_start: 0.6945 (OUTLIER) cc_final: 0.6595 (m-70) REVERT: B 214 ARG cc_start: 0.3226 (OUTLIER) cc_final: 0.2121 (pmt-80) REVERT: B 224 GLU cc_start: 0.7749 (OUTLIER) cc_final: 0.7303 (mt-10) REVERT: B 355 ARG cc_start: 0.7632 (OUTLIER) cc_final: 0.6085 (ttp-170) REVERT: B 357 ARG cc_start: 0.7491 (tpp80) cc_final: 0.7255 (tpp80) REVERT: B 473 TYR cc_start: 0.4688 (OUTLIER) cc_final: 0.4282 (m-80) REVERT: B 560 LEU cc_start: 0.5727 (OUTLIER) cc_final: 0.5413 (mp) REVERT: B 787 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.8106 (mt0) REVERT: C 28 TYR cc_start: 0.7166 (m-80) cc_final: 0.6705 (m-80) REVERT: C 314 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.7994 (tp40) REVERT: C 368 LEU cc_start: 0.7167 (OUTLIER) cc_final: 0.6880 (tp) REVERT: C 658 ASN cc_start: 0.7642 (OUTLIER) cc_final: 0.7126 (m-40) REVERT: H 34 MET cc_start: 0.3399 (mmm) cc_final: 0.2719 (mmp) REVERT: L 97 MET cc_start: 0.4752 (mtp) cc_final: 0.4482 (mtp) REVERT: I 176 LEU cc_start: 0.1306 (OUTLIER) cc_final: 0.0549 (pp) REVERT: I 207 LYS cc_start: 0.2400 (OUTLIER) cc_final: 0.1908 (tppt) REVERT: M 196 LYS cc_start: 0.0760 (mmmt) cc_final: 0.0247 (pttm) REVERT: M 199 ARG cc_start: 0.1369 (OUTLIER) cc_final: 0.0806 (ptt-90) outliers start: 206 outliers final: 156 residues processed: 355 average time/residue: 0.9759 time to fit residues: 442.6747 Evaluate side-chains 340 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 161 time to evaluate : 3.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 114 THR Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 355 ARG Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 692 ILE Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 868 GLU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 531 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 673 SER Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 178 SER Chi-restraints excluded: chain H residue 198 GLN Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 3 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 35 ILE Chi-restraints excluded: chain M residue 44 SER Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 124 SER Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 181 LYS Chi-restraints excluded: chain M residue 199 ARG Chi-restraints excluded: chain M residue 206 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 226 optimal weight: 0.7980 chunk 364 optimal weight: 30.0000 chunk 222 optimal weight: 20.0000 chunk 173 optimal weight: 0.6980 chunk 253 optimal weight: 0.8980 chunk 382 optimal weight: 4.9990 chunk 352 optimal weight: 8.9990 chunk 304 optimal weight: 0.0070 chunk 31 optimal weight: 2.9990 chunk 235 optimal weight: 10.0000 chunk 186 optimal weight: 0.6980 overall best weight: 0.6198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 334 ASN A 360 ASN A 856 ASN A 955 ASN A1002 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 914 ASN B1002 GLN C 30 ASN C 501 ASN C1002 GLN C1005 GLN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 177 GLN ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7835 moved from start: 0.3117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 31763 Z= 0.158 Angle : 0.652 14.306 43232 Z= 0.320 Chirality : 0.048 0.611 5097 Planarity : 0.004 0.053 5480 Dihedral : 8.285 78.327 5683 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.99 % Favored : 93.95 % Rotamer: Outliers : 4.13 % Allowed : 27.40 % Favored : 68.47 % Cbeta Deviations : 0.00 % 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: -1.00 (0.13), residues: 3804 helix: 1.37 (0.21), residues: 666 sheet: 0.11 (0.15), residues: 1078 loop : -1.88 (0.13), residues: 2060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP H 52 HIS 0.004 0.001 HIS H 35 PHE 0.020 0.001 PHE A 140 TYR 0.017 0.001 TYR A1067 ARG 0.007 0.000 ARG A 995 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7608 Ramachandran restraints generated. 3804 Oldfield, 0 Emsley, 3804 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 182 time to evaluate : 3.373 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: A 66 HIS cc_start: 0.7347 (OUTLIER) cc_final: 0.6316 (t-90) REVERT: A 153 MET cc_start: 0.1383 (mpp) cc_final: -0.1226 (tmm) REVERT: A 394 ASN cc_start: 0.5277 (m-40) cc_final: 0.4911 (m110) REVERT: A 417 LYS cc_start: 0.5082 (OUTLIER) cc_final: 0.4427 (tttp) REVERT: A 544 ASN cc_start: 0.8010 (p0) cc_final: 0.7756 (p0) REVERT: A 554 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.6990 (tp30) REVERT: A 907 ASN cc_start: 0.8476 (OUTLIER) cc_final: 0.8132 (m110) REVERT: A 983 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.7399 (ptt90) REVERT: A 1039 ARG cc_start: 0.9095 (OUTLIER) cc_final: 0.8589 (mtm180) REVERT: A 1113 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.8299 (mm110) REVERT: A 1142 GLN cc_start: 0.7590 (OUTLIER) cc_final: 0.7242 (mp-120) REVERT: B 214 ARG cc_start: 0.2555 (OUTLIER) cc_final: 0.1339 (tpp80) REVERT: B 245 HIS cc_start: 0.6089 (m-70) cc_final: 0.4991 (m-70) REVERT: B 355 ARG cc_start: 0.7605 (OUTLIER) cc_final: 0.6190 (ttp-170) REVERT: B 392 PHE cc_start: 0.7919 (m-80) cc_final: 0.7499 (m-80) REVERT: B 473 TYR cc_start: 0.4601 (OUTLIER) cc_final: 0.4308 (m-80) REVERT: B 560 LEU cc_start: 0.5351 (OUTLIER) cc_final: 0.5098 (mp) REVERT: B 787 GLN cc_start: 0.8476 (OUTLIER) cc_final: 0.7978 (mm-40) REVERT: B 912 THR cc_start: 0.9031 (OUTLIER) cc_final: 0.8777 (m) REVERT: C 976 VAL cc_start: 0.9237 (OUTLIER) cc_final: 0.8977 (t) REVERT: H 34 MET cc_start: 0.3258 (mmm) cc_final: 0.2581 (mmm) REVERT: L 97 MET cc_start: 0.4936 (mtp) cc_final: 0.4665 (mtp) REVERT: I 176 LEU cc_start: 0.0848 (OUTLIER) cc_final: 0.0247 (pp) REVERT: I 207 LYS cc_start: 0.2302 (OUTLIER) cc_final: 0.1841 (tppt) REVERT: M 5 THR cc_start: 0.0889 (OUTLIER) cc_final: 0.0671 (m) REVERT: M 93 ASP cc_start: 0.1029 (OUTLIER) cc_final: 0.0470 (m-30) REVERT: M 196 LYS cc_start: 0.0582 (mmmt) cc_final: 0.0246 (pttm) outliers start: 139 outliers final: 95 residues processed: 308 average time/residue: 1.0187 time to fit residues: 397.0433 Evaluate side-chains 280 residues out of total 3368 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 166 time to evaluate : 3.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 554 GLU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 698 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 856 ASN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1113 GLN Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 307 THR Chi-restraints excluded: chain B residue 355 ARG Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain L residue 162 SER Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain I residue 207 LYS Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 88 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 163 SER Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 181 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 241 optimal weight: 20.0000 chunk 324 optimal weight: 10.0000 chunk 93 optimal weight: 0.9980 chunk 280 optimal weight: 1.9990 chunk 44 optimal weight: 10.0000 chunk 84 optimal weight: 1.9990 chunk 305 optimal weight: 5.9990 chunk 127 optimal weight: 20.0000 chunk 313 optimal weight: 0.5980 chunk 38 optimal weight: 0.8980 chunk 56 optimal weight: 4.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1002 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1010 GLN C1002 GLN C1005 GLN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4460 r_free = 0.4460 target = 0.207902 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4023 r_free = 0.4023 target = 0.167398 restraints weight = 41694.883| |-----------------------------------------------------------------------------| r_work (start): 0.4004 rms_B_bonded: 2.17 r_work: 0.3648 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3557 rms_B_bonded: 3.47 restraints_weight: 0.2500 r_work (final): 0.3557 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.3158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.175 31763 Z= 0.230 Angle : 0.854 59.198 43232 Z= 0.452 Chirality : 0.062 2.215 5097 Planarity : 0.005 0.174 5480 Dihedral : 8.205 78.323 5675 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.13 % Favored : 93.80 % Rotamer: Outliers : 3.71 % Allowed : 27.73 % Favored : 68.56 % Cbeta Deviations : 0.08 % 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: -1.00 (0.13), residues: 3804 helix: 1.35 (0.21), residues: 670 sheet: 0.12 (0.15), residues: 1078 loop : -1.87 (0.13), residues: 2056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP H 52 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE B 515 TYR 0.017 0.001 TYR A1067 ARG 0.006 0.000 ARG A 995 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9493.38 seconds wall clock time: 171 minutes 11.05 seconds (10271.05 seconds total)