Starting phenix.real_space_refine on Mon Jul 6 07:50:21 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.cif Found real_map, /net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.97 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.map" model { file = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7mw2_24060/07_2026/7mw2_24060.cif" } resolution = 2.97 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.003 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 147 5.16 5 C 21459 2.51 5 N 5529 2.21 5 O 6672 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 31 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 33807 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 7762 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 Conformer: "B" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 bond proxies already assigned to first conformer: 7902 Chain: "E" Number of atoms: 1595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1595 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 202} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "D" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1576 Classifications: {'peptide': 212} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 198} Chain breaks: 1 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 7762 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 Conformer: "B" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 bond proxies already assigned to first conformer: 7902 Chain: "L" Number of atoms: 1595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1595 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 202} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "H" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1576 Classifications: {'peptide': 212} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 198} Chain breaks: 1 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 7762 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 Conformer: "B" Number of residues, atoms: 1004, 7745 Classifications: {'peptide': 1004} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 50, 'TRANS': 953} Chain breaks: 8 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLU:plan': 5, 'GLN:plan1': 3, 'ASP:plan': 5, 'ARG:plan': 3, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 72 bond proxies already assigned to first conformer: 7902 Chain: "G" Number of atoms: 1595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1595 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 202} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "F" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1576 Classifications: {'peptide': 212} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 198} Chain breaks: 1 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" 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 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 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 chiralities: 2 Chain: "M" 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 chiralities: 2 Chain: "c" 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 chiralities: 2 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 chiralities: 2 Chain: "A" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen chiralities: 10 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen chiralities: 10 Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" N AGLN A1010 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN A1010 " occ=0.50 residue: pdb=" N AGLN C1010 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN C1010 " occ=0.50 residue: pdb=" N AGLN B1010 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN B1010 " occ=0.50 Time building chain proxies: 12.14, per 1000 atoms: 0.36 Number of scatterers: 33807 At special positions: 0 Unit cell: (138.84, 140.976, 222.144, 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 147 16.00 O 6672 8.00 N 5529 7.00 C 21459 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=51, 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=2.04 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS E 43 " - pdb=" SG CYS E 112 " distance=2.03 Simple disulfide: pdb=" SG CYS E 158 " - pdb=" SG CYS E 218 " distance=2.03 Simple disulfide: pdb=" SG CYS D 41 " - pdb=" SG CYS D 115 " distance=2.03 Simple disulfide: pdb=" SG CYS D 164 " - pdb=" SG CYS D 220 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 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=2.04 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS L 43 " - pdb=" SG CYS L 112 " distance=2.03 Simple disulfide: pdb=" SG CYS L 158 " - pdb=" SG CYS L 218 " distance=2.03 Simple disulfide: pdb=" SG CYS H 41 " - pdb=" SG CYS H 115 " distance=2.03 Simple disulfide: pdb=" SG CYS H 164 " - pdb=" SG CYS H 220 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS G 43 " - pdb=" SG CYS G 112 " distance=2.03 Simple disulfide: pdb=" SG CYS G 158 " - pdb=" SG CYS G 218 " distance=2.03 Simple disulfide: pdb=" SG CYS F 41 " - pdb=" SG CYS F 115 " distance=2.03 Simple disulfide: pdb=" SG CYS F 164 " - pdb=" SG CYS F 220 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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 I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG M 1 " - " NAG M 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 c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " NAG-ASN " NAG A1301 " - " ASN A 657 " " NAG A1302 " - " ASN A 616 " " NAG A1303 " - " ASN A 603 " " NAG A1304 " - " ASN A 165 " " NAG A1305 " - " ASN A 61 " " NAG A1306 " - " ASN A 282 " " NAG A1307 " - " ASN A 125 " " NAG A1308 " - " ASN A 331 " " NAG A1309 " - " ASN A1074 " " NAG B1301 " - " ASN B 657 " " NAG B1302 " - " ASN B 616 " " NAG B1303 " - " ASN B 603 " " NAG B1304 " - " ASN B 165 " " NAG B1305 " - " ASN B 61 " " NAG B1306 " - " ASN B 282 " " NAG B1307 " - " ASN B 125 " " NAG B1308 " - " ASN B 331 " " NAG B1309 " - " ASN B1074 " " NAG C1301 " - " ASN C 657 " " NAG C1302 " - " ASN C 616 " " NAG C1303 " - " ASN C 603 " " NAG C1304 " - " ASN C 165 " " NAG C1305 " - " ASN C 61 " " NAG C1306 " - " ASN C 282 " " NAG C1307 " - " ASN C 125 " " NAG C1308 " - " ASN C 331 " " NAG C1309 " - " ASN C1074 " " NAG I 1 " - " ASN A1134 " " NAG J 1 " - " ASN A1098 " " NAG K 1 " - " ASN A 801 " " NAG M 1 " - " ASN A 717 " " NAG N 1 " - " ASN A 709 " " NAG O 1 " - " ASN A 234 " " NAG P 1 " - " ASN A 343 " " NAG Q 1 " - " ASN C1134 " " NAG R 1 " - " ASN C1098 " " NAG S 1 " - " ASN C 801 " " NAG T 1 " - " ASN C 717 " " NAG U 1 " - " ASN C 709 " " NAG V 1 " - " ASN C 234 " " NAG W 1 " - " ASN C 343 " " NAG X 1 " - " ASN B1134 " " NAG Y 1 " - " ASN B1098 " " NAG Z 1 " - " ASN B 801 " " NAG a 1 " - " ASN B 717 " " NAG b 1 " - " ASN B 709 " " NAG c 1 " - " ASN B 234 " " NAG d 1 " - " ASN B 343 " Time building additional restraints: 3.10 Conformation dependent library (CDL) restraints added in 2.2 seconds 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8028 Finding SS restraints... Secondary structure from input PDB file: 84 helices and 79 sheets defined 20.6% alpha, 36.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.49 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 removed outlier: 4.061A pdb=" N VAL A 341 " --> pdb=" O PRO A 337 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE A 342 " --> pdb=" O PHE A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 371 removed outlier: 3.597A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 389 removed outlier: 3.692A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.217A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 502 through 505 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 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: 3.586A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.566A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.713A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.131A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.601A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.890A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1145 removed outlier: 3.742A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 107 Processing helix chain 'E' and resid 145 through 151 Processing helix chain 'E' and resid 207 through 211 Processing helix chain 'D' and resid 106 through 110 Processing helix chain 'D' and resid 211 through 213 No H-bonds generated for 'chain 'D' and resid 211 through 213' Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 337 through 343 removed outlier: 4.072A pdb=" N VAL C 341 " --> pdb=" O PRO C 337 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE C 342 " --> pdb=" O PHE C 338 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 371 removed outlier: 3.625A pdb=" N TYR C 369 " --> pdb=" O TYR C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 389 removed outlier: 3.789A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.240A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 438 through 443 Processing helix chain 'C' and resid 502 through 505 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 754 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: 3.638A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.709A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 909 removed outlier: 3.558A pdb=" N GLY C 908 " --> pdb=" O TYR C 904 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ILE C 909 " --> pdb=" O ARG C 905 " (cutoff:3.500A) Processing helix chain 'C' and resid 912 through 919 removed outlier: 4.251A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.586A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (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 976 through 984 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 3.818A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 3.793A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing helix chain 'L' and resid 103 through 107 Processing helix chain 'L' and resid 145 through 151 Processing helix chain 'L' and resid 207 through 211 Processing helix chain 'H' and resid 106 through 110 Processing helix chain 'H' and resid 211 through 214 removed outlier: 4.295A pdb=" N GLY H 214 " --> pdb=" O SER H 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 211 through 214' Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 343 removed outlier: 4.026A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.751A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 371 removed outlier: 3.754A pdb=" N TYR B 369 " --> pdb=" O TYR B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 389 removed outlier: 3.720A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.106A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 737 through 744 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: 3.608A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.647A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 removed outlier: 3.744A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.207A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.601A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.509A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.884A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 3.849A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 107 Processing helix chain 'G' and resid 145 through 151 Processing helix chain 'G' and resid 207 through 211 Processing helix chain 'F' and resid 106 through 110 Processing helix chain 'F' and resid 211 through 214 removed outlier: 4.188A pdb=" N GLY F 214 " --> pdb=" O SER F 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 211 through 214' Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.700A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.752A 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 removed outlier: 5.220A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 48 through 55 Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 13.188A pdb=" N PHE A 238 " --> pdb=" O PHE A 135 " (cutoff:3.500A) removed outlier: 12.509A pdb=" N ASN A 137 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 9.316A pdb=" N THR A 240 " --> pdb=" O ASN A 137 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N LEU A 242 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLU A 132 " --> pdb=" O ALA A 163 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ALA A 163 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLN A 134 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N VAL A 159 " --> pdb=" O CYS A 136 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.965A pdb=" N ARG A 237 " --> pdb=" O PHE A 106 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N PHE A 106 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N GLN A 239 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N TRP A 104 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N LEU A 241 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL A 126 " --> pdb=" O SER A 172 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER A 172 " --> pdb=" O VAL A 126 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 312 through 319 removed outlier: 5.767A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER A 316 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 326 through 328 removed outlier: 5.248A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N PHE A 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 6.733A pdb=" N ASN A 437 " --> pdb=" O PHE A 374 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N PHE A 374 " --> pdb=" O ASN A 437 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 391 through 392 Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.878A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 702 through 704 removed outlier: 3.532A pdb=" N LYS C 790 " --> pdb=" O ASN A 703 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.415A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.415A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.164A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 788 through 790 removed outlier: 5.666A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AC1, first strand: chain 'E' and resid 24 through 27 Processing sheet with id=AC2, first strand: chain 'E' and resid 30 through 33 removed outlier: 6.386A pdb=" N LEU E 31 " --> pdb=" O GLU E 129 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N TRP E 59 " --> pdb=" O LEU E 71 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 30 through 33 removed outlier: 6.386A pdb=" N LEU E 31 " --> pdb=" O GLU E 129 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR E 121 " --> pdb=" O GLN E 114 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 138 through 142 removed outlier: 6.080A pdb=" N TYR E 197 " --> pdb=" O ASN E 162 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER E 198 " --> pdb=" O THR E 188 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 177 through 178 Processing sheet with id=AC6, first strand: chain 'D' and resid 22 through 25 Processing sheet with id=AC7, first strand: chain 'D' and resid 29 through 31 removed outlier: 5.003A pdb=" N ALA D 125 " --> pdb=" O GLY D 119 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N GLY D 119 " --> pdb=" O ALA D 125 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N TRP D 127 " --> pdb=" O ARG D 117 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG D 117 " --> pdb=" O TRP D 127 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N GLN D 129 " --> pdb=" O CYS D 115 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N CYS D 115 " --> pdb=" O GLN D 129 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N MET D 53 " --> pdb=" O TYR D 69 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N TYR D 69 " --> pdb=" O MET D 53 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N TRP D 55 " --> pdb=" O ILE D 67 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 144 through 148 removed outlier: 6.030A pdb=" N TYR D 200 " --> pdb=" O ASP D 168 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 144 through 148 removed outlier: 6.030A pdb=" N TYR D 200 " --> pdb=" O ASP D 168 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 175 through 178 removed outlier: 4.254A pdb=" N TYR D 218 " --> pdb=" O VAL D 235 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 28 through 31 removed outlier: 3.822A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 48 through 55 Processing sheet with id=AD4, first strand: chain 'C' and resid 84 through 85 removed outlier: 13.036A pdb=" N PHE C 238 " --> pdb=" O PHE C 135 " (cutoff:3.500A) removed outlier: 12.363A pdb=" N ASN C 137 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 9.220A pdb=" N THR C 240 " --> pdb=" O ASN C 137 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N LEU C 242 " --> pdb=" O PRO C 139 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLU C 132 " --> pdb=" O ALA C 163 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ALA C 163 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N GLN C 134 " --> pdb=" O SER C 161 " (cutoff:3.500A) removed outlier: 7.707A pdb=" N VAL C 159 " --> pdb=" O CYS C 136 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.993A pdb=" N ARG C 237 " --> pdb=" O PHE C 106 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N PHE C 106 " --> pdb=" O ARG C 237 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN C 239 " --> pdb=" O TRP C 104 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N TRP C 104 " --> pdb=" O GLN C 239 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LEU C 241 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL C 126 " --> pdb=" O SER C 172 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER C 172 " --> pdb=" O VAL C 126 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 312 through 319 removed outlier: 6.030A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 326 through 328 removed outlier: 5.239A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N PHE C 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 354 through 358 removed outlier: 6.751A pdb=" N ASN C 437 " --> pdb=" O PHE C 374 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N PHE C 374 " --> pdb=" O ASN C 437 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 391 through 392 Processing sheet with id=AE1, first strand: chain 'C' and resid 452 through 454 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 654 through 655 removed outlier: 5.941A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.402A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 702 through 704 removed outlier: 3.561A pdb=" N LYS B 790 " --> pdb=" O ASN C 703 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.511A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.627A 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: 6.511A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.152A 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 'L' and resid 24 through 27 Processing sheet with id=AF1, first strand: chain 'L' and resid 30 through 33 removed outlier: 6.286A pdb=" N LEU L 31 " --> pdb=" O GLU L 129 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N TRP L 59 " --> pdb=" O LEU L 71 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'L' and resid 30 through 33 removed outlier: 6.286A pdb=" N LEU L 31 " --> pdb=" O GLU L 129 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR L 121 " --> pdb=" O GLN L 114 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'L' and resid 50 through 51 Processing sheet with id=AF4, first strand: chain 'L' and resid 138 through 142 removed outlier: 5.948A pdb=" N TYR L 197 " --> pdb=" O ASN L 162 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N SER L 198 " --> pdb=" O THR L 188 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'L' and resid 177 through 178 Processing sheet with id=AF6, first strand: chain 'H' and resid 22 through 25 Processing sheet with id=AF7, first strand: chain 'H' and resid 29 through 31 removed outlier: 4.995A pdb=" N ALA H 125 " --> pdb=" O GLY H 119 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLY H 119 " --> pdb=" O ALA H 125 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N TRP H 127 " --> pdb=" O ARG H 117 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ARG H 117 " --> pdb=" O TRP H 127 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N GLN H 129 " --> pdb=" O CYS H 115 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N CYS H 115 " --> pdb=" O GLN H 129 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N MET H 53 " --> pdb=" O TYR H 69 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N TYR H 69 " --> pdb=" O MET H 53 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N TRP H 55 " --> pdb=" O ILE H 67 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'H' and resid 144 through 148 removed outlier: 6.066A pdb=" N TYR H 200 " --> pdb=" O ASP H 168 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'H' and resid 144 through 148 removed outlier: 6.066A pdb=" N TYR H 200 " --> pdb=" O ASP H 168 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'H' and resid 175 through 178 removed outlier: 4.172A pdb=" N TYR H 218 " --> pdb=" O VAL H 235 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'B' and resid 28 through 31 removed outlier: 3.781A pdb=" N SER B 60 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'B' and resid 48 through 55 Processing sheet with id=AG4, first strand: chain 'B' and resid 84 through 85 removed outlier: 13.053A pdb=" N PHE B 238 " --> pdb=" O PHE B 135 " (cutoff:3.500A) removed outlier: 12.356A pdb=" N ASN B 137 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 9.190A pdb=" N THR B 240 " --> pdb=" O ASN B 137 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N LEU B 242 " --> pdb=" O PRO B 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLU B 132 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N ALA B 163 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N GLN B 134 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N VAL B 159 " --> pdb=" O CYS B 136 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'B' and resid 84 through 85 removed outlier: 6.849A pdb=" N ARG B 237 " --> pdb=" O PHE B 106 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N PHE B 106 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N GLN B 239 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TRP B 104 " --> pdb=" O GLN B 239 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N LEU B 241 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL B 126 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER B 172 " --> pdb=" O VAL B 126 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'B' and resid 312 through 319 removed outlier: 5.925A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.795A 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: 4.329A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'B' and resid 354 through 358 removed outlier: 6.693A pdb=" N ASN B 437 " --> pdb=" O PHE B 374 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N PHE B 374 " --> pdb=" O ASN B 437 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'B' and resid 391 through 392 Processing sheet with id=AG9, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AH1, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AH2, first strand: chain 'B' and resid 654 through 655 removed outlier: 5.844A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.280A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ALA B 672 " --> pdb=" O PRO B 665 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.377A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 7.077A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.377A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.186A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AH7, first strand: chain 'G' and resid 24 through 27 Processing sheet with id=AH8, first strand: chain 'G' and resid 30 through 33 removed outlier: 6.263A pdb=" N LEU G 31 " --> pdb=" O GLU G 129 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N TRP G 59 " --> pdb=" O LEU G 71 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'G' and resid 30 through 33 removed outlier: 6.263A pdb=" N LEU G 31 " --> pdb=" O GLU G 129 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR G 121 " --> pdb=" O GLN G 114 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'G' and resid 138 through 142 removed outlier: 6.070A pdb=" N TYR G 197 " --> pdb=" O ASN G 162 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER G 198 " --> pdb=" O THR G 188 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'G' and resid 168 through 174 Processing sheet with id=AI3, first strand: chain 'F' and resid 22 through 25 Processing sheet with id=AI4, first strand: chain 'F' and resid 29 through 31 removed outlier: 4.993A pdb=" N ALA F 125 " --> pdb=" O GLY F 119 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N GLY F 119 " --> pdb=" O ALA F 125 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N TRP F 127 " --> pdb=" O ARG F 117 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ARG F 117 " --> pdb=" O TRP F 127 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N GLN F 129 " --> pdb=" O CYS F 115 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N CYS F 115 " --> pdb=" O GLN F 129 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N MET F 53 " --> pdb=" O TYR F 69 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N TYR F 69 " --> pdb=" O MET F 53 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N TRP F 55 " --> pdb=" O ILE F 67 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'F' and resid 144 through 148 removed outlier: 6.126A pdb=" N TYR F 200 " --> pdb=" O ASP F 168 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'F' and resid 144 through 148 removed outlier: 6.126A pdb=" N TYR F 200 " --> pdb=" O ASP F 168 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'F' and resid 175 through 178 removed outlier: 4.218A pdb=" N TYR F 218 " --> pdb=" O VAL F 235 " (cutoff:3.500A) 1495 hydrogen bonds defined for protein. 4056 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: 10.58 Time building geometry restraints manager: 4.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 9292 1.33 - 1.46: 7322 1.46 - 1.58: 17766 1.58 - 1.70: 0 1.70 - 1.82: 189 Bond restraints: 34569 Sorted by residual: bond pdb=" C1 NAG B1304 " pdb=" O5 NAG B1304 " ideal model delta sigma weight residual 1.406 1.492 -0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C1 NAG C1304 " pdb=" O5 NAG C1304 " ideal model delta sigma weight residual 1.406 1.492 -0.086 2.00e-02 2.50e+03 1.83e+01 bond pdb=" C1 NAG A1304 " pdb=" O5 NAG A1304 " ideal model delta sigma weight residual 1.406 1.491 -0.085 2.00e-02 2.50e+03 1.81e+01 bond pdb=" C1 NAG B1305 " pdb=" O5 NAG B1305 " ideal model delta sigma weight residual 1.406 1.481 -0.075 2.00e-02 2.50e+03 1.40e+01 bond pdb=" C1 NAG C1305 " pdb=" O5 NAG C1305 " ideal model delta sigma weight residual 1.406 1.480 -0.074 2.00e-02 2.50e+03 1.39e+01 ... (remaining 34564 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.12: 46132 2.12 - 4.24: 897 4.24 - 6.36: 78 6.36 - 8.48: 10 8.48 - 10.60: 4 Bond angle restraints: 47121 Sorted by residual: angle pdb=" N VAL A 130 " pdb=" CA VAL A 130 " pdb=" C VAL A 130 " ideal model delta sigma weight residual 111.77 103.74 8.03 1.04e+00 9.25e-01 5.96e+01 angle pdb=" N VAL C 130 " pdb=" CA VAL C 130 " pdb=" C VAL C 130 " ideal model delta sigma weight residual 111.77 104.57 7.20 1.04e+00 9.25e-01 4.79e+01 angle pdb=" N GLY C 502 " pdb=" CA GLY C 502 " pdb=" C GLY C 502 " ideal model delta sigma weight residual 111.93 106.87 5.06 1.15e+00 7.56e-01 1.93e+01 angle pdb=" N GLY A 502 " pdb=" CA GLY A 502 " pdb=" C GLY A 502 " ideal model delta sigma weight residual 111.93 107.12 4.81 1.15e+00 7.56e-01 1.75e+01 angle pdb=" C GLN A 506 " pdb=" N PRO A 507 " pdb=" CA PRO A 507 " ideal model delta sigma weight residual 119.85 115.66 4.19 1.01e+00 9.80e-01 1.72e+01 ... (remaining 47116 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 18533 17.98 - 35.97: 1147 35.97 - 53.95: 221 53.95 - 71.93: 41 71.93 - 89.92: 20 Dihedral angle restraints: 19962 sinusoidal: 7473 harmonic: 12489 Sorted by residual: dihedral pdb=" CA SER L 27 " pdb=" C SER L 27 " pdb=" N PRO L 28 " pdb=" CA PRO L 28 " ideal model delta harmonic sigma weight residual -180.00 -108.14 -71.86 0 5.00e+00 4.00e-02 2.07e+02 dihedral pdb=" CA SER G 27 " pdb=" C SER G 27 " pdb=" N PRO G 28 " pdb=" CA PRO G 28 " ideal model delta harmonic sigma weight residual -180.00 -108.16 -71.84 0 5.00e+00 4.00e-02 2.06e+02 dihedral pdb=" CA SER E 27 " pdb=" C SER E 27 " pdb=" N PRO E 28 " pdb=" CA PRO E 28 " ideal model delta harmonic sigma weight residual -180.00 -108.38 -71.62 0 5.00e+00 4.00e-02 2.05e+02 ... (remaining 19959 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.530: 5586 0.530 - 1.060: 3 1.060 - 1.590: 0 1.590 - 2.120: 2 2.120 - 2.650: 1 Chirality restraints: 5592 Sorted by residual: chirality pdb=" C1 NAG C1309 " pdb=" ND2 ASN C1074 " pdb=" C2 NAG C1309 " pdb=" O5 NAG C1309 " both_signs ideal model delta sigma weight residual False -2.40 0.25 -2.65 2.00e-01 2.50e+01 1.76e+02 chirality pdb=" C1 NAG B1309 " pdb=" ND2 ASN B1074 " pdb=" C2 NAG B1309 " pdb=" O5 NAG B1309 " both_signs ideal model delta sigma weight residual False -2.40 -0.61 -1.79 2.00e-01 2.50e+01 7.99e+01 chirality pdb=" C1 NAG A1309 " pdb=" ND2 ASN A1074 " pdb=" C2 NAG A1309 " pdb=" O5 NAG A1309 " both_signs ideal model delta sigma weight residual False -2.40 -0.66 -1.74 2.00e-01 2.50e+01 7.54e+01 ... (remaining 5589 not shown) Planarity restraints: 6051 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG A1309 " 0.249 2.00e-02 2.50e+03 2.12e-01 5.61e+02 pdb=" C7 NAG A1309 " -0.060 2.00e-02 2.50e+03 pdb=" C8 NAG A1309 " 0.164 2.00e-02 2.50e+03 pdb=" N2 NAG A1309 " -0.363 2.00e-02 2.50e+03 pdb=" O7 NAG A1309 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG B1309 " 0.245 2.00e-02 2.50e+03 2.08e-01 5.40e+02 pdb=" C7 NAG B1309 " -0.059 2.00e-02 2.50e+03 pdb=" C8 NAG B1309 " 0.162 2.00e-02 2.50e+03 pdb=" N2 NAG B1309 " -0.355 2.00e-02 2.50e+03 pdb=" O7 NAG B1309 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG C1310 " 0.217 2.00e-02 2.50e+03 1.79e-01 4.01e+02 pdb=" C7 NAG C1310 " -0.062 2.00e-02 2.50e+03 pdb=" C8 NAG C1310 " 0.157 2.00e-02 2.50e+03 pdb=" N2 NAG C1310 " -0.291 2.00e-02 2.50e+03 pdb=" O7 NAG C1310 " -0.022 2.00e-02 2.50e+03 ... (remaining 6048 not shown) Histogram of nonbonded interaction distances: 1.56 - 2.23: 4 2.23 - 2.89: 13237 2.89 - 3.56: 45476 3.56 - 4.23: 81907 4.23 - 4.90: 138772 Nonbonded interactions: 279396 Sorted by model distance: nonbonded pdb=" ND2 ASN B1074 " pdb=" C1 NAG B1310 " model vdw 1.558 3.550 nonbonded pdb=" ND2 ASN A1074 " pdb=" C1 NAG A1310 " model vdw 1.558 3.550 nonbonded pdb=" ND2 ASN C1074 " pdb=" C1 NAG C1310 " model vdw 1.570 3.550 nonbonded pdb=" OG SER C 591 " pdb=" OE2 GLU C 619 " model vdw 2.189 3.040 nonbonded pdb=" OD1 ASP A 568 " pdb=" OG1 THR A 572 " model vdw 2.295 3.040 ... (remaining 279391 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.06 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 465 or resid 467 through 1009 or resid 1011 thr \ ough 1310)) selection = (chain 'B' and (resid 27 through 465 or resid 467 through 1009 or resid 1011 thr \ ough 1310)) selection = (chain 'C' and (resid 27 through 465 or resid 467 through 1009 or resid 1011 thr \ ough 1310)) } ncs_group { reference = chain 'D' selection = chain 'F' selection = chain 'H' } ncs_group { reference = chain 'E' selection = chain 'G' selection = chain 'L' } ncs_group { reference = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'M' 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' selection = chain 'c' selection = chain 'd' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 5.130 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: 0.040 Extract box with map and model: 0.640 Check model and map are aligned: 0.110 Set scattering table: 0.090 Process input model: 41.390 Find NCS groups from input model: 1.290 Set up NCS constraints: 0.140 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:6.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8432 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 : 0.004 0.116 34689 Z= 0.224 Angle : 0.820 35.787 47430 Z= 0.400 Chirality : 0.073 2.650 5592 Planarity : 0.007 0.212 6003 Dihedral : 12.477 89.917 11781 Min Nonbonded Distance : 1.558 Molprobity Statistics. All-atom Clashscore : 7.12 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.20 % Favored : 96.64 % Rotamer: Outliers : 0.17 % Allowed : 0.17 % Favored : 99.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.24 (0.12), residues: 4233 helix: 0.52 (0.19), residues: 729 sheet: 0.56 (0.14), residues: 1323 loop : -0.83 (0.13), residues: 2181 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG E 44 TYR 0.019 0.001 TYR E 73 PHE 0.024 0.002 PHE A 906 TRP 0.018 0.001 TRP C 886 HIS 0.004 0.001 HIS A1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00429 / 0.22 (34569) covalent geometry : angle 0.68439 / 0.37 (47121) SS BOND : bond 0.00247 / 0.16 ( 51) SS BOND : angle 1.34197 / 0.85 ( 102) hydrogen bonds : bond 0.16399 / 11.02 ( 1400) hydrogen bonds : angle 7.71953 / 5.43 ( 4056) link_BETA1-4 : bond 0.00672 / 0.43 ( 21) link_BETA1-4 : angle 3.71584 / 2.29 ( 63) link_NAG-ASN : bond 0.03030 / 1.59 ( 48) link_NAG-ASN : angle 7.78555 / 5.62 ( 144) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 309 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 306 time to evaluate : 1.158 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 102 MET cc_start: 0.7623 (tpt) cc_final: 0.7351 (tpp) REVERT: H 146 PHE cc_start: 0.6965 (m-10) cc_final: 0.6685 (m-10) REVERT: B 697 MET cc_start: 0.8578 (ptm) cc_final: 0.8226 (ptm) outliers start: 3 outliers final: 4 residues processed: 307 average time/residue: 0.6129 time to fit residues: 227.0507 Evaluate side-chains 231 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 227 time to evaluate : 1.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1074 ASN Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain L residue 142 PHE Chi-restraints excluded: chain B residue 1074 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 197 optimal weight: 0.9990 chunk 388 optimal weight: 0.9990 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 6.9990 chunk 132 optimal weight: 3.9990 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 10.0000 chunk 207 optimal weight: 0.8980 chunk 401 optimal weight: 2.9990 chunk 424 optimal weight: 5.9990 chunk 155 optimal weight: 3.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 957 GLN ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS C 901 GLN C1010 GLN A ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 ASN B 901 GLN ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.095299 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2958 r_free = 0.2958 target = 0.065076 restraints weight = 119620.943| |-----------------------------------------------------------------------------| r_work (start): 0.2930 rms_B_bonded: 2.96 r_work: 0.2802 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2664 rms_B_bonded: 4.93 restraints_weight: 0.2500 r_work (final): 0.2664 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2666 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2666 r_free = 0.2666 target_work(ls_wunit_k1) = 0.053 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2666 r_free = 0.2666 target_work(ls_wunit_k1) = 0.053 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (4 function evaluations) r_final: 0.2666 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8767 moved from start: 0.0979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 34689 Z= 0.213 Angle : 0.746 18.270 47430 Z= 0.354 Chirality : 0.055 0.783 5592 Planarity : 0.005 0.066 6003 Dihedral : 5.146 71.298 4589 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.29 % Favored : 96.56 % Rotamer: Outliers : 1.64 % Allowed : 5.03 % Favored : 93.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.14 (0.13), residues: 4233 helix: 1.35 (0.20), residues: 705 sheet: 0.49 (0.14), residues: 1344 loop : -0.96 (0.13), residues: 2184 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG G 44 TYR 0.027 0.002 TYR B1067 PHE 0.040 0.002 PHE A 906 TRP 0.019 0.002 TRP C 886 HIS 0.007 0.001 HIS D 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00504 / 0.21 (34569) covalent geometry : angle 0.68255 / 0.34 (47121) SS BOND : bond 0.00286 / 0.19 ( 51) SS BOND : angle 1.55542 / 1.00 ( 102) hydrogen bonds : bond 0.04844 / 3.22 ( 1400) hydrogen bonds : angle 6.08638 / 4.26 ( 4056) link_BETA1-4 : bond 0.00260 / 0.16 ( 21) link_BETA1-4 : angle 2.23851 / 1.41 ( 63) link_NAG-ASN : bond 0.00968 / 0.63 ( 48) link_NAG-ASN : angle 5.19280 / 3.44 ( 144) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 303 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 247 time to evaluate : 1.240 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 134 GLN cc_start: 0.7585 (tp40) cc_final: 0.7236 (tp40) REVERT: D 101 GLN cc_start: 0.7638 (tp-100) cc_final: 0.6977 (tp40) REVERT: D 224 HIS cc_start: 0.4834 (t-170) cc_final: 0.4614 (t70) REVERT: C 904 TYR cc_start: 0.8360 (m-10) cc_final: 0.8031 (m-10) REVERT: L 103 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7397 (mm-30) REVERT: L 219 GLU cc_start: 0.6464 (tp30) cc_final: 0.6240 (tp30) REVERT: H 146 PHE cc_start: 0.7422 (m-10) cc_final: 0.7126 (m-10) REVERT: B 314 GLN cc_start: 0.9160 (OUTLIER) cc_final: 0.8535 (tm-30) REVERT: G 219 GLU cc_start: 0.6583 (tp30) cc_final: 0.6383 (tp30) REVERT: F 101 GLN cc_start: 0.8127 (tt0) cc_final: 0.7710 (tt0) REVERT: F 225 LYS cc_start: 0.7643 (OUTLIER) cc_final: 0.7412 (tppp) outliers start: 56 outliers final: 26 residues processed: 278 average time/residue: 0.6319 time to fit residues: 212.3198 Evaluate side-chains 262 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 234 time to evaluate : 0.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 109 MET Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 93 LYS Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 336 optimal weight: 3.9990 chunk 225 optimal weight: 0.0770 chunk 246 optimal weight: 0.3980 chunk 239 optimal weight: 0.9980 chunk 203 optimal weight: 0.8980 chunk 327 optimal weight: 0.9980 chunk 160 optimal weight: 3.9990 chunk 85 optimal weight: 0.9980 chunk 126 optimal weight: 3.9990 chunk 31 optimal weight: 1.9990 chunk 257 optimal weight: 9.9990 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 957 GLN A1010 GLN A ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3572 r_free = 0.3572 target = 0.096219 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.065810 restraints weight = 136068.708| |-----------------------------------------------------------------------------| r_work (start): 0.2945 rms_B_bonded: 3.17 r_work: 0.2814 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.2814 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2820 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2820 r_free = 0.2820 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2820 r_free = 0.2820 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2820 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8659 moved from start: 0.1114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 34689 Z= 0.134 Angle : 0.689 17.166 47430 Z= 0.322 Chirality : 0.053 0.697 5592 Planarity : 0.005 0.062 6003 Dihedral : 4.750 70.228 4581 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.03 % Favored : 96.75 % Rotamer: Outliers : 1.64 % Allowed : 6.42 % Favored : 91.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.05 (0.13), residues: 4233 helix: 1.73 (0.20), residues: 705 sheet: 0.47 (0.14), residues: 1344 loop : -0.96 (0.12), residues: 2184 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG G 44 TYR 0.021 0.001 TYR B 160 PHE 0.030 0.001 PHE C 133 TRP 0.013 0.001 TRP H 178 HIS 0.005 0.001 HIS H 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00305 / 0.13 (34569) covalent geometry : angle 0.61996 / 0.30 (47121) SS BOND : bond 0.00475 / 0.29 ( 51) SS BOND : angle 1.77589 / 1.09 ( 102) hydrogen bonds : bond 0.04198 / 2.80 ( 1400) hydrogen bonds : angle 5.74783 / 4.02 ( 4056) link_BETA1-4 : bond 0.00282 / 0.16 ( 21) link_BETA1-4 : angle 2.16941 / 1.35 ( 63) link_NAG-ASN : bond 0.01005 / 0.65 ( 48) link_NAG-ASN : angle 5.14504 / 3.38 ( 144) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 302 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 246 time to evaluate : 1.214 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 134 GLN cc_start: 0.7368 (tp40) cc_final: 0.7097 (tp-100) REVERT: D 92 ASP cc_start: 0.7458 (t0) cc_final: 0.7228 (t70) REVERT: D 172 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8291 (mm-30) REVERT: D 224 HIS cc_start: 0.4803 (t-170) cc_final: 0.4458 (t70) REVERT: C 133 PHE cc_start: 0.8158 (m-80) cc_final: 0.7843 (m-80) REVERT: L 103 GLU cc_start: 0.7523 (mm-30) cc_final: 0.7291 (mm-30) REVERT: L 219 GLU cc_start: 0.6484 (tp30) cc_final: 0.6172 (tp30) REVERT: H 59 ARG cc_start: 0.7590 (mmt90) cc_final: 0.7375 (mmt90) REVERT: H 146 PHE cc_start: 0.7385 (m-10) cc_final: 0.7129 (m-10) REVERT: G 219 GLU cc_start: 0.6676 (tp30) cc_final: 0.6393 (tp30) REVERT: F 101 GLN cc_start: 0.8043 (tt0) cc_final: 0.7648 (tt0) REVERT: F 146 PHE cc_start: 0.7296 (m-10) cc_final: 0.6999 (m-10) REVERT: F 225 LYS cc_start: 0.7514 (OUTLIER) cc_final: 0.7298 (tppp) outliers start: 56 outliers final: 24 residues processed: 275 average time/residue: 0.6720 time to fit residues: 223.7990 Evaluate side-chains 252 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 227 time to evaluate : 1.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 957 GLN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 109 MET Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 93 LYS Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 93 LYS Chi-restraints excluded: chain F residue 221 ASN Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 326 optimal weight: 2.9990 chunk 16 optimal weight: 0.0170 chunk 355 optimal weight: 4.9990 chunk 96 optimal weight: 1.9990 chunk 225 optimal weight: 0.0000 chunk 336 optimal weight: 4.9990 chunk 80 optimal weight: 2.9990 chunk 341 optimal weight: 0.3980 chunk 305 optimal weight: 0.0570 chunk 197 optimal weight: 0.9990 chunk 235 optimal weight: 2.9990 overall best weight: 0.2942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 22 GLN ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 134 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.095989 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3003 r_free = 0.3003 target = 0.066603 restraints weight = 138308.793| |-----------------------------------------------------------------------------| r_work (start): 0.2976 rms_B_bonded: 3.15 r_work: 0.2838 rms_B_bonded: 3.22 restraints_weight: 0.5000 r_work (final): 0.2838 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2839 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2839 r_free = 0.2839 target_work(ls_wunit_k1) = 0.060 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2839 r_free = 0.2839 target_work(ls_wunit_k1) = 0.060 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2839 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8614 moved from start: 0.1320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.072 34689 Z= 0.112 Angle : 0.665 16.111 47430 Z= 0.310 Chirality : 0.051 0.643 5592 Planarity : 0.004 0.059 6003 Dihedral : 4.666 68.996 4581 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.08 % Favored : 96.71 % Rotamer: Outliers : 1.39 % Allowed : 7.65 % Favored : 90.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.11 (0.13), residues: 4233 helix: 1.99 (0.20), residues: 705 sheet: 0.53 (0.14), residues: 1338 loop : -0.87 (0.13), residues: 2190 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C 765 TYR 0.024 0.001 TYR C 904 PHE 0.028 0.001 PHE D 146 TRP 0.025 0.001 TRP H 178 HIS 0.003 0.000 HIS H 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00243 / 0.11 (34569) covalent geometry : angle 0.60379 / 0.30 (47121) SS BOND : bond 0.00231 / 0.15 ( 51) SS BOND : angle 1.58729 / 1.02 ( 102) hydrogen bonds : bond 0.03760 / 2.50 ( 1400) hydrogen bonds : angle 5.48951 / 3.83 ( 4056) link_BETA1-4 : bond 0.00375 / 0.23 ( 21) link_BETA1-4 : angle 2.06340 / 1.29 ( 63) link_NAG-ASN : bond 0.01013 / 0.66 ( 48) link_NAG-ASN : angle 4.75058 / 3.11 ( 144) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 239 time to evaluate : 1.291 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 172 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8356 (mm-30) REVERT: C 603 ASN cc_start: 0.6911 (m110) cc_final: 0.6319 (p0) REVERT: L 142 PHE cc_start: 0.3499 (m-80) cc_final: 0.2855 (m-10) REVERT: L 219 GLU cc_start: 0.6601 (tp30) cc_final: 0.6214 (tp30) REVERT: H 59 ARG cc_start: 0.7603 (mmt90) cc_final: 0.7346 (mmt90) REVERT: H 146 PHE cc_start: 0.7377 (m-80) cc_final: 0.7076 (m-10) REVERT: B 415 THR cc_start: 0.8995 (p) cc_final: 0.8749 (p) REVERT: G 142 PHE cc_start: 0.3719 (m-80) cc_final: 0.2918 (m-10) REVERT: G 219 GLU cc_start: 0.6808 (tp30) cc_final: 0.6452 (tp30) REVERT: F 146 PHE cc_start: 0.7466 (m-10) cc_final: 0.7227 (m-10) REVERT: F 225 LYS cc_start: 0.7455 (OUTLIER) cc_final: 0.7184 (tppp) outliers start: 47 outliers final: 19 residues processed: 264 average time/residue: 0.6635 time to fit residues: 211.8019 Evaluate side-chains 241 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 221 time to evaluate : 1.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 22 GLN Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 221 ASN Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 294 optimal weight: 0.6980 chunk 34 optimal weight: 2.9990 chunk 138 optimal weight: 9.9990 chunk 68 optimal weight: 0.0000 chunk 94 optimal weight: 3.9990 chunk 175 optimal weight: 4.9990 chunk 298 optimal weight: 0.9990 chunk 136 optimal weight: 10.0000 chunk 272 optimal weight: 6.9990 chunk 85 optimal weight: 1.9990 chunk 345 optimal weight: 2.9990 overall best weight: 1.3390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 134 GLN A 536 ASN ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 22 GLN ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 224 HIS ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 HIS H 221 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.094128 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.064227 restraints weight = 163247.407| |-----------------------------------------------------------------------------| r_work (start): 0.2914 rms_B_bonded: 3.34 r_work: 0.2768 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.2768 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2772 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2772 r_free = 0.2772 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2772 r_free = 0.2772 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2772 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8671 moved from start: 0.1388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 34689 Z= 0.184 Angle : 0.694 15.110 47430 Z= 0.328 Chirality : 0.052 0.631 5592 Planarity : 0.005 0.061 6003 Dihedral : 4.821 69.291 4581 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.15 % Favored : 96.64 % Rotamer: Outliers : 1.61 % Allowed : 8.31 % Favored : 90.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.02 (0.13), residues: 4233 helix: 1.88 (0.20), residues: 705 sheet: 0.47 (0.14), residues: 1344 loop : -0.93 (0.13), residues: 2184 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG G 44 TYR 0.020 0.001 TYR B1067 PHE 0.026 0.002 PHE C 906 TRP 0.025 0.002 TRP D 178 HIS 0.005 0.001 HIS D 224 Details of bonding type rmsd/Z covalent geometry : bond 0.00436 / 0.18 (34569) covalent geometry : angle 0.63715 / 0.31 (47121) SS BOND : bond 0.00318 / 0.20 ( 51) SS BOND : angle 1.61779 / 1.04 ( 102) hydrogen bonds : bond 0.04305 / 2.87 ( 1400) hydrogen bonds : angle 5.57412 / 3.89 ( 4056) link_BETA1-4 : bond 0.00239 / 0.14 ( 21) link_BETA1-4 : angle 2.04811 / 1.28 ( 63) link_NAG-ASN : bond 0.00864 / 0.57 ( 48) link_NAG-ASN : angle 4.70955 / 3.07 ( 144) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 284 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 229 time to evaluate : 1.294 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 50 ASP cc_start: 0.8800 (m-30) cc_final: 0.8595 (m-30) REVERT: D 101 GLN cc_start: 0.7387 (tp-100) cc_final: 0.6645 (tp-100) REVERT: D 224 HIS cc_start: 0.4818 (t-170) cc_final: 0.4582 (t70) REVERT: C 603 ASN cc_start: 0.7176 (m110) cc_final: 0.6557 (p0) REVERT: L 44 ARG cc_start: 0.8263 (ttm-80) cc_final: 0.7915 (mtp85) REVERT: L 142 PHE cc_start: 0.3495 (m-80) cc_final: 0.2810 (m-10) REVERT: L 219 GLU cc_start: 0.6600 (tp30) cc_final: 0.6173 (tp30) REVERT: H 146 PHE cc_start: 0.7384 (m-80) cc_final: 0.6987 (m-10) REVERT: B 233 ILE cc_start: 0.6373 (OUTLIER) cc_final: 0.5924 (pp) REVERT: B 314 GLN cc_start: 0.9110 (OUTLIER) cc_final: 0.8478 (tm-30) REVERT: G 219 GLU cc_start: 0.6848 (tp30) cc_final: 0.6404 (tp30) REVERT: F 59 ARG cc_start: 0.7585 (mtp85) cc_final: 0.7276 (mtp180) REVERT: F 101 GLN cc_start: 0.8102 (tt0) cc_final: 0.7693 (tt0) REVERT: F 225 LYS cc_start: 0.7492 (OUTLIER) cc_final: 0.7255 (tppp) outliers start: 55 outliers final: 31 residues processed: 259 average time/residue: 0.6059 time to fit residues: 190.8390 Evaluate side-chains 257 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 223 time to evaluate : 1.392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 109 MET Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 188 HIS Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 24 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 477 SER Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 94 optimal weight: 2.9990 chunk 300 optimal weight: 2.9990 chunk 264 optimal weight: 9.9990 chunk 84 optimal weight: 1.9990 chunk 408 optimal weight: 5.9990 chunk 67 optimal weight: 0.2980 chunk 13 optimal weight: 0.7980 chunk 294 optimal weight: 0.0980 chunk 70 optimal weight: 0.5980 chunk 287 optimal weight: 0.5980 chunk 59 optimal weight: 0.9990 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 22 GLN ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 221 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.095353 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2985 r_free = 0.2985 target = 0.065831 restraints weight = 146046.993| |-----------------------------------------------------------------------------| r_work (start): 0.2956 rms_B_bonded: 3.24 r_work: 0.2818 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.2818 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2818 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2818 r_free = 0.2818 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2818 r_free = 0.2818 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2818 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 34689 Z= 0.116 Angle : 0.660 14.620 47430 Z= 0.307 Chirality : 0.051 0.621 5592 Planarity : 0.004 0.058 6003 Dihedral : 4.674 68.931 4581 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.17 % Favored : 96.61 % Rotamer: Outliers : 1.31 % Allowed : 8.92 % Favored : 89.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.07 (0.13), residues: 4233 helix: 2.02 (0.20), residues: 705 sheet: 0.48 (0.14), residues: 1356 loop : -0.91 (0.13), residues: 2172 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG G 44 TYR 0.022 0.001 TYR B 160 PHE 0.024 0.001 PHE F 146 TRP 0.022 0.001 TRP D 178 HIS 0.003 0.000 HIS F 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00259 / 0.11 (34569) covalent geometry : angle 0.60130 / 0.29 (47121) SS BOND : bond 0.00372 / 0.22 ( 51) SS BOND : angle 1.26302 / 0.83 ( 102) hydrogen bonds : bond 0.03762 / 2.50 ( 1400) hydrogen bonds : angle 5.40201 / 3.77 ( 4056) link_BETA1-4 : bond 0.00333 / 0.19 ( 21) link_BETA1-4 : angle 2.00627 / 1.25 ( 63) link_NAG-ASN : bond 0.00931 / 0.62 ( 48) link_NAG-ASN : angle 4.72441 / 3.09 ( 144) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 229 time to evaluate : 1.006 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 219 GLU cc_start: 0.6613 (tp30) cc_final: 0.6360 (tp30) REVERT: C 603 ASN cc_start: 0.7260 (m110) cc_final: 0.6572 (p0) REVERT: L 142 PHE cc_start: 0.3481 (m-80) cc_final: 0.2669 (m-10) REVERT: L 219 GLU cc_start: 0.6648 (tp30) cc_final: 0.6165 (tp30) REVERT: H 146 PHE cc_start: 0.7359 (m-80) cc_final: 0.6963 (m-10) REVERT: G 142 PHE cc_start: 0.3708 (m-10) cc_final: 0.3021 (m-10) REVERT: G 219 GLU cc_start: 0.6776 (tp30) cc_final: 0.6231 (tp30) REVERT: F 59 ARG cc_start: 0.7553 (mtp85) cc_final: 0.7268 (mtp180) REVERT: F 221 ASN cc_start: 0.5915 (m110) cc_final: 0.5669 (m110) outliers start: 44 outliers final: 25 residues processed: 255 average time/residue: 0.6362 time to fit residues: 197.3132 Evaluate side-chains 248 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 223 time to evaluate : 1.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 148 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 347 optimal weight: 3.9990 chunk 102 optimal weight: 0.9980 chunk 323 optimal weight: 2.9990 chunk 319 optimal weight: 2.9990 chunk 225 optimal weight: 3.9990 chunk 118 optimal weight: 0.7980 chunk 302 optimal weight: 0.4980 chunk 384 optimal weight: 0.0050 chunk 424 optimal weight: 9.9990 chunk 423 optimal weight: 10.0000 chunk 272 optimal weight: 2.9990 overall best weight: 1.0596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 22 GLN ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS D 223 ASN ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN H 221 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.094612 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2968 r_free = 0.2968 target = 0.065233 restraints weight = 134018.148| |-----------------------------------------------------------------------------| r_work (start): 0.2936 rms_B_bonded: 3.05 r_work: 0.2803 rms_B_bonded: 3.10 restraints_weight: 0.5000 r_work (final): 0.2803 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2806 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2806 r_free = 0.2806 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2806 r_free = 0.2806 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2806 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 moved from start: 0.1569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 34689 Z= 0.159 Angle : 0.672 14.213 47430 Z= 0.316 Chirality : 0.051 0.596 5592 Planarity : 0.004 0.060 6003 Dihedral : 4.717 68.972 4581 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.22 % Favored : 96.56 % Rotamer: Outliers : 1.47 % Allowed : 9.17 % Favored : 89.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.04 (0.13), residues: 4233 helix: 1.98 (0.20), residues: 705 sheet: 0.43 (0.14), residues: 1323 loop : -0.89 (0.13), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG G 44 TYR 0.019 0.001 TYR B1067 PHE 0.022 0.002 PHE D 146 TRP 0.026 0.002 TRP F 178 HIS 0.003 0.001 HIS A1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00372 / 0.16 (34569) covalent geometry : angle 0.61706 / 0.30 (47121) SS BOND : bond 0.00344 / 0.20 ( 51) SS BOND : angle 1.23689 / 0.82 ( 102) hydrogen bonds : bond 0.04039 / 2.70 ( 1400) hydrogen bonds : angle 5.44553 / 3.80 ( 4056) link_BETA1-4 : bond 0.00259 / 0.15 ( 21) link_BETA1-4 : angle 1.98522 / 1.23 ( 63) link_NAG-ASN : bond 0.00910 / 0.61 ( 48) link_NAG-ASN : angle 4.60212 / 3.01 ( 144) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 280 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 230 time to evaluate : 1.278 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 219 GLU cc_start: 0.6642 (tp30) cc_final: 0.6360 (tp30) REVERT: D 101 GLN cc_start: 0.7329 (tp-100) cc_final: 0.6605 (tp-100) REVERT: D 223 ASN cc_start: 0.7062 (t0) cc_final: 0.6807 (t0) REVERT: L 142 PHE cc_start: 0.3520 (m-80) cc_final: 0.2712 (m-10) REVERT: L 219 GLU cc_start: 0.6697 (tp30) cc_final: 0.6128 (tp30) REVERT: H 146 PHE cc_start: 0.7390 (m-80) cc_final: 0.6926 (m-10) REVERT: B 314 GLN cc_start: 0.9097 (OUTLIER) cc_final: 0.8455 (tm-30) REVERT: G 142 PHE cc_start: 0.3928 (m-80) cc_final: 0.3293 (m-10) REVERT: G 219 GLU cc_start: 0.6925 (tp30) cc_final: 0.6363 (tp30) REVERT: F 59 ARG cc_start: 0.7536 (mtp85) cc_final: 0.7290 (mtp180) REVERT: F 101 GLN cc_start: 0.8041 (tt0) cc_final: 0.7658 (tt0) REVERT: F 221 ASN cc_start: 0.6031 (m110) cc_final: 0.5819 (m110) REVERT: F 225 LYS cc_start: 0.7361 (OUTLIER) cc_final: 0.7062 (tppp) outliers start: 50 outliers final: 32 residues processed: 260 average time/residue: 0.6353 time to fit residues: 201.0172 Evaluate side-chains 258 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 224 time to evaluate : 1.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 24 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 477 SER Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 808 ASP Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 83 optimal weight: 0.9980 chunk 326 optimal weight: 0.6980 chunk 60 optimal weight: 0.9980 chunk 165 optimal weight: 0.0770 chunk 263 optimal weight: 7.9990 chunk 221 optimal weight: 0.0470 chunk 74 optimal weight: 2.9990 chunk 252 optimal weight: 4.9990 chunk 48 optimal weight: 4.9990 chunk 38 optimal weight: 3.9990 chunk 231 optimal weight: 0.5980 overall best weight: 0.4836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN H 221 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.095393 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2983 r_free = 0.2983 target = 0.065728 restraints weight = 159897.902| |-----------------------------------------------------------------------------| r_work (start): 0.2950 rms_B_bonded: 3.37 r_work: 0.2810 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.2810 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2811 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2811 r_free = 0.2811 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2811 r_free = 0.2811 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2811 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8631 moved from start: 0.1665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 34689 Z= 0.116 Angle : 0.658 13.964 47430 Z= 0.307 Chirality : 0.051 0.680 5592 Planarity : 0.005 0.099 6003 Dihedral : 4.609 68.725 4581 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 6.56 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.20 % Favored : 96.61 % Rotamer: Outliers : 1.17 % Allowed : 9.73 % Favored : 89.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.13 (0.13), residues: 4233 helix: 2.06 (0.20), residues: 705 sheet: 0.58 (0.14), residues: 1290 loop : -0.88 (0.12), residues: 2238 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.000 ARG L 44 TYR 0.026 0.001 TYR B 160 PHE 0.022 0.001 PHE F 146 TRP 0.033 0.001 TRP F 178 HIS 0.003 0.000 HIS F 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00262 / 0.12 (34569) covalent geometry : angle 0.60012 / 0.29 (47121) SS BOND : bond 0.00248 / 0.16 ( 51) SS BOND : angle 1.04162 / 0.70 ( 102) hydrogen bonds : bond 0.03694 / 2.46 ( 1400) hydrogen bonds : angle 5.33528 / 3.72 ( 4056) link_BETA1-4 : bond 0.00320 / 0.19 ( 21) link_BETA1-4 : angle 2.00790 / 1.25 ( 63) link_NAG-ASN : bond 0.00936 / 0.63 ( 48) link_NAG-ASN : angle 4.73636 / 3.14 ( 144) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 235 time to evaluate : 1.362 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 219 GLU cc_start: 0.6742 (tp30) cc_final: 0.6450 (tp30) REVERT: D 223 ASN cc_start: 0.7101 (t0) cc_final: 0.6699 (t0) REVERT: L 142 PHE cc_start: 0.3537 (m-80) cc_final: 0.2664 (m-10) REVERT: L 219 GLU cc_start: 0.6654 (tp30) cc_final: 0.6144 (tp30) REVERT: H 146 PHE cc_start: 0.7384 (m-80) cc_final: 0.6994 (m-10) REVERT: G 142 PHE cc_start: 0.3889 (m-80) cc_final: 0.3279 (m-10) REVERT: G 219 GLU cc_start: 0.6864 (tp30) cc_final: 0.6365 (tp30) REVERT: F 59 ARG cc_start: 0.7485 (mtp85) cc_final: 0.7252 (mtp180) REVERT: F 225 LYS cc_start: 0.7238 (OUTLIER) cc_final: 0.6957 (mppt) outliers start: 39 outliers final: 28 residues processed: 256 average time/residue: 0.6496 time to fit residues: 202.5120 Evaluate side-chains 253 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 224 time to evaluate : 1.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 130 ILE Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain C residue 80 ASP Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 24 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 80 ASP Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 477 SER Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 223 optimal weight: 3.9990 chunk 177 optimal weight: 3.9990 chunk 225 optimal weight: 3.9990 chunk 345 optimal weight: 2.9990 chunk 113 optimal weight: 5.9990 chunk 398 optimal weight: 6.9990 chunk 202 optimal weight: 0.9990 chunk 109 optimal weight: 3.9990 chunk 35 optimal weight: 5.9990 chunk 199 optimal weight: 0.9990 chunk 327 optimal weight: 3.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN H 221 ASN B 81 ASN B 506 GLN B 580 GLN B 703 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.092467 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2909 r_free = 0.2909 target = 0.062832 restraints weight = 135981.703| |-----------------------------------------------------------------------------| r_work (start): 0.2878 rms_B_bonded: 3.09 r_work: 0.2741 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work (final): 0.2741 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2742 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2742 r_free = 0.2742 target_work(ls_wunit_k1) = 0.056 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2742 r_free = 0.2742 target_work(ls_wunit_k1) = 0.056 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2742 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.1777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.073 34689 Z= 0.309 Angle : 0.778 13.662 47430 Z= 0.372 Chirality : 0.056 0.621 5592 Planarity : 0.005 0.063 6003 Dihedral : 5.168 70.508 4581 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.15 % Favored : 95.66 % Rotamer: Outliers : 1.22 % Allowed : 10.12 % Favored : 88.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.23 (0.13), residues: 4233 helix: 1.62 (0.20), residues: 708 sheet: 0.21 (0.13), residues: 1377 loop : -1.00 (0.13), residues: 2148 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG G 44 TYR 0.020 0.002 TYR B1067 PHE 0.029 0.002 PHE C 906 TRP 0.034 0.002 TRP F 178 HIS 0.008 0.001 HIS B1048 Details of bonding type rmsd/Z covalent geometry : bond 0.00739 / 0.31 (34569) covalent geometry : angle 0.72699 / 0.36 (47121) SS BOND : bond 0.00374 / 0.25 ( 51) SS BOND : angle 1.44733 / 0.92 ( 102) hydrogen bonds : bond 0.04924 / 3.28 ( 1400) hydrogen bonds : angle 5.79387 / 4.05 ( 4056) link_BETA1-4 : bond 0.00341 / 0.20 ( 21) link_BETA1-4 : angle 2.12000 / 1.32 ( 63) link_NAG-ASN : bond 0.00905 / 0.57 ( 48) link_NAG-ASN : angle 4.77542 / 3.17 ( 144) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 235 time to evaluate : 1.323 Fit side-chains revert: symmetry clash REVERT: A 134 GLN cc_start: 0.7412 (tp40) cc_final: 0.7162 (mm-40) REVERT: A 218 GLN cc_start: 0.8382 (tt0) cc_final: 0.8147 (tm-30) REVERT: E 219 GLU cc_start: 0.6695 (tp30) cc_final: 0.6143 (tp30) REVERT: D 101 GLN cc_start: 0.7221 (tp-100) cc_final: 0.6603 (tp40) REVERT: D 223 ASN cc_start: 0.7110 (t0) cc_final: 0.6729 (t0) REVERT: L 44 ARG cc_start: 0.8320 (ttm-80) cc_final: 0.8042 (ttm110) REVERT: L 127 LYS cc_start: 0.8437 (tttt) cc_final: 0.8203 (tttm) REVERT: L 219 GLU cc_start: 0.6780 (tp30) cc_final: 0.6278 (tp30) REVERT: H 146 PHE cc_start: 0.7316 (m-80) cc_final: 0.6784 (m-10) REVERT: H 225 LYS cc_start: 0.6644 (mppt) cc_final: 0.5198 (tptp) REVERT: B 233 ILE cc_start: 0.6261 (OUTLIER) cc_final: 0.5824 (pp) REVERT: B 314 GLN cc_start: 0.9122 (OUTLIER) cc_final: 0.8495 (tm-30) REVERT: G 142 PHE cc_start: 0.4051 (m-80) cc_final: 0.3240 (m-10) REVERT: G 219 GLU cc_start: 0.6855 (tp30) cc_final: 0.6319 (tp30) REVERT: F 59 ARG cc_start: 0.7468 (mtp85) cc_final: 0.7209 (mtp180) REVERT: F 101 GLN cc_start: 0.8139 (tt0) cc_final: 0.7738 (tt0) REVERT: F 225 LYS cc_start: 0.7360 (OUTLIER) cc_final: 0.7080 (tppp) outliers start: 41 outliers final: 26 residues processed: 261 average time/residue: 0.7075 time to fit residues: 221.6391 Evaluate side-chains 255 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 226 time to evaluate : 1.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 130 ILE Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 24 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 477 SER Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 367 optimal weight: 2.9990 chunk 276 optimal weight: 6.9990 chunk 281 optimal weight: 0.9990 chunk 29 optimal weight: 0.2980 chunk 179 optimal weight: 0.9980 chunk 403 optimal weight: 9.9990 chunk 171 optimal weight: 1.9990 chunk 209 optimal weight: 0.0270 chunk 399 optimal weight: 3.9990 chunk 96 optimal weight: 0.5980 chunk 402 optimal weight: 0.0980 overall best weight: 0.4038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS C 134 GLN ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.094905 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.065656 restraints weight = 141308.229| |-----------------------------------------------------------------------------| r_work (start): 0.2942 rms_B_bonded: 3.11 r_work: 0.2811 rms_B_bonded: 3.11 restraints_weight: 0.5000 r_work (final): 0.2811 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2816 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2816 r_free = 0.2816 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2816 r_free = 0.2816 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2816 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 34689 Z= 0.124 Angle : 0.688 19.586 47430 Z= 0.320 Chirality : 0.052 0.883 5592 Planarity : 0.004 0.059 6003 Dihedral : 4.769 69.957 4581 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.36 % Favored : 96.45 % Rotamer: Outliers : 0.95 % Allowed : 10.54 % Favored : 88.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.07 (0.13), residues: 4233 helix: 1.91 (0.20), residues: 705 sheet: 0.34 (0.14), residues: 1323 loop : -0.96 (0.13), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG G 44 TYR 0.021 0.001 TYR G 73 PHE 0.019 0.001 PHE F 146 TRP 0.043 0.002 TRP F 178 HIS 0.003 0.001 HIS F 188 Details of bonding type rmsd/Z covalent geometry : bond 0.00272 / 0.12 (34569) covalent geometry : angle 0.62586 / 0.31 (47121) SS BOND : bond 0.00251 / 0.16 ( 51) SS BOND : angle 0.97680 / 0.66 ( 102) hydrogen bonds : bond 0.03813 / 2.53 ( 1400) hydrogen bonds : angle 5.47792 / 3.82 ( 4056) link_BETA1-4 : bond 0.00333 / 0.19 ( 21) link_BETA1-4 : angle 2.04735 / 1.27 ( 63) link_NAG-ASN : bond 0.01198 / 0.85 ( 48) link_NAG-ASN : angle 5.00345 / 3.33 ( 144) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8466 Ramachandran restraints generated. 4233 Oldfield, 0 Emsley, 4233 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 229 time to evaluate : 1.296 Fit side-chains revert: symmetry clash REVERT: E 221 THR cc_start: 0.7386 (OUTLIER) cc_final: 0.7082 (p) REVERT: D 101 GLN cc_start: 0.7150 (tp-100) cc_final: 0.6541 (tp-100) REVERT: D 223 ASN cc_start: 0.7120 (t0) cc_final: 0.6656 (t0) REVERT: L 127 LYS cc_start: 0.8338 (tttt) cc_final: 0.7658 (tmtt) REVERT: L 142 PHE cc_start: 0.3170 (m-10) cc_final: 0.2837 (m-10) REVERT: L 219 GLU cc_start: 0.6745 (tp30) cc_final: 0.6228 (tp30) REVERT: H 146 PHE cc_start: 0.7430 (m-80) cc_final: 0.6936 (m-10) REVERT: G 142 PHE cc_start: 0.3962 (m-80) cc_final: 0.3291 (m-10) REVERT: G 219 GLU cc_start: 0.6876 (tp30) cc_final: 0.6349 (tp30) REVERT: F 59 ARG cc_start: 0.7508 (mtp85) cc_final: 0.7261 (mtp180) REVERT: F 101 GLN cc_start: 0.8095 (tt0) cc_final: 0.7639 (tt0) REVERT: F 225 LYS cc_start: 0.7262 (OUTLIER) cc_final: 0.6970 (mppt) outliers start: 31 outliers final: 24 residues processed: 249 average time/residue: 0.6994 time to fit residues: 209.7999 Evaluate side-chains 247 residues out of total 3720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 221 time to evaluate : 1.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 477 SER Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain L residue 105 ASP Chi-restraints excluded: chain L residue 221 THR Chi-restraints excluded: chain H residue 24 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 477 SER Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 808 ASP Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain G residue 221 THR Chi-restraints excluded: chain F residue 24 GLN Chi-restraints excluded: chain F residue 225 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 426 random chunks: chunk 104 optimal weight: 0.0570 chunk 12 optimal weight: 0.0870 chunk 359 optimal weight: 0.0670 chunk 97 optimal weight: 0.0570 chunk 113 optimal weight: 3.9990 chunk 347 optimal weight: 2.9990 chunk 85 optimal weight: 1.9990 chunk 281 optimal weight: 3.9990 chunk 144 optimal weight: 4.9990 chunk 154 optimal weight: 0.9990 chunk 345 optimal weight: 1.9990 overall best weight: 0.2534 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 134 GLN A 957 GLN ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 HIS C 580 GLN ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.095384 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.066421 restraints weight = 118540.300| |-----------------------------------------------------------------------------| r_work (start): 0.2970 rms_B_bonded: 2.92 r_work: 0.2840 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work (final): 0.2840 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2843 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2843 r_free = 0.2843 target_work(ls_wunit_k1) = 0.060 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2843 r_free = 0.2843 target_work(ls_wunit_k1) = 0.060 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2843 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8611 moved from start: 0.1847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 34689 Z= 0.112 Angle : 0.660 13.184 47430 Z= 0.310 Chirality : 0.050 0.543 5592 Planarity : 0.004 0.062 6003 Dihedral : 4.601 68.822 4581 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.27 % Favored : 96.52 % Rotamer: Outliers : 0.92 % Allowed : 10.65 % Favored : 88.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.00 % Cis-general : 0.00 % Twisted Proline : 1.33 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.04 (0.13), residues: 4233 helix: 2.02 (0.20), residues: 711 sheet: 0.39 (0.14), residues: 1320 loop : -0.88 (0.13), residues: 2202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG G 44 TYR 0.022 0.001 TYR E 73 PHE 0.026 0.001 PHE F 146 TRP 0.045 0.002 TRP F 178 HIS 0.003 0.000 HIS F 224 Details of bonding type rmsd/Z covalent geometry : bond 0.00248 / 0.11 (34569) covalent geometry : angle 0.60498 / 0.30 (47121) SS BOND : bond 0.00238 / 0.15 ( 51) SS BOND : angle 0.93886 / 0.64 ( 102) hydrogen bonds : bond 0.03638 / 2.42 ( 1400) hydrogen bonds : angle 5.31340 / 3.70 ( 4056) link_BETA1-4 : bond 0.00362 / 0.20 ( 21) link_BETA1-4 : angle 1.97884 / 1.22 ( 63) link_NAG-ASN : bond 0.00957 / 0.64 ( 48) link_NAG-ASN : angle 4.63893 / 3.08 ( 144) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10459.12 seconds wall clock time: 179 minutes 27.96 seconds (10767.96 seconds total)