Starting phenix.real_space_refine on Fri Jan 17 04:55:37 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.cif Found real_map, /net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.18 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.map" model { file = "/net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8rt6_19480/01_2025/8rt6_19480.cif" } resolution = 3.18 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.026 sd= 0.073 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 204 5.16 5 C 34862 2.51 5 N 10180 2.21 5 O 10556 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 542 residue(s): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 55802 Number of models: 1 Model: "" Number of chains: 46 Chain: "A" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "B" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "C" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "E" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "F" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "G" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "H" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "I" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "J" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "K" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "L" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "M" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "N" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "O" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "P" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "Q" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "R" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "S" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "T" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "U" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "V" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "W" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "X" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Y" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "Z" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "a" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "b" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "c" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "d" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "e" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "f" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "g" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "h" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "i" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "j" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "k" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "l" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "m" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "n" Number of atoms: 1670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1670 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "o" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1955 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 11, 'TRANS': 234} Chain: "p" Number of atoms: 213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 213 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 22} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "u" Number of atoms: 149 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 149 Classifications: {'peptide': 19} Link IDs: {'PTRANS': 1, 'TRANS': 17} Chain: "v" Number of atoms: 886 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 886 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 4, 'TRANS': 103} Chain: "y" Number of atoms: 149 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 149 Classifications: {'peptide': 19} Link IDs: {'PTRANS': 1, 'TRANS': 17} Chain: "z" Number of atoms: 886 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 886 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 4, 'TRANS': 103} Time building chain proxies: 25.05, per 1000 atoms: 0.45 Number of scatterers: 55802 At special positions: 0 Unit cell: (193.127, 195.261, 154.715, 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 204 16.00 O 10556 8.00 N 10180 7.00 C 34862 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=14, symmetry=0 Simple disulfide: pdb=" SG CYS A 215 " - pdb=" SG CYS A 231 " distance=2.03 Simple disulfide: pdb=" SG CYS D 215 " - pdb=" SG CYS D 231 " distance=2.03 Simple disulfide: pdb=" SG CYS G 215 " - pdb=" SG CYS G 231 " distance=2.03 Simple disulfide: pdb=" SG CYS J 215 " - pdb=" SG CYS J 231 " distance=2.03 Simple disulfide: pdb=" SG CYS M 215 " - pdb=" SG CYS M 231 " distance=2.03 Simple disulfide: pdb=" SG CYS P 215 " - pdb=" SG CYS P 231 " distance=2.03 Simple disulfide: pdb=" SG CYS S 215 " - pdb=" SG CYS S 231 " distance=2.03 Simple disulfide: pdb=" SG CYS V 215 " - pdb=" SG CYS V 231 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 215 " - pdb=" SG CYS Y 231 " distance=2.03 Simple disulfide: pdb=" SG CYS b 215 " - pdb=" SG CYS b 231 " distance=2.03 Simple disulfide: pdb=" SG CYS e 215 " - pdb=" SG CYS e 231 " distance=2.03 Simple disulfide: pdb=" SG CYS h 215 " - pdb=" SG CYS h 231 " distance=2.03 Simple disulfide: pdb=" SG CYS k 215 " - pdb=" SG CYS k 231 " distance=2.03 Simple disulfide: pdb=" SG CYS n 215 " - pdb=" SG CYS n 231 " 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 Time building additional restraints: 10.57 Conformation dependent library (CDL) restraints added in 5.4 seconds 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13052 Finding SS restraints... Secondary structure from input PDB file: 90 helices and 144 sheets defined 17.0% alpha, 26.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.37 Creating SS restraints... Processing helix chain 'A' and resid 136 through 148 Processing helix chain 'A' and resid 182 through 187 Processing helix chain 'A' and resid 305 through 329 removed outlier: 5.258A pdb=" N GLY A 312 " --> pdb=" O GLU A 308 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N ALA A 313 " --> pdb=" O ARG A 309 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 359 removed outlier: 3.505A pdb=" N ASN A 357 " --> pdb=" O GLU A 353 " (cutoff:3.500A) Processing helix chain 'B' and resid 127 through 151 removed outlier: 3.730A pdb=" N GLN B 131 " --> pdb=" O TYR B 127 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA B 138 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASN B 139 " --> pdb=" O THR B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 169 Processing helix chain 'D' and resid 136 through 148 Processing helix chain 'D' and resid 180 through 186 Processing helix chain 'D' and resid 305 through 329 removed outlier: 5.475A pdb=" N GLY D 312 " --> pdb=" O GLU D 308 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ALA D 313 " --> pdb=" O ARG D 309 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 359 removed outlier: 3.541A pdb=" N ASN D 357 " --> pdb=" O GLU D 353 " (cutoff:3.500A) Processing helix chain 'E' and resid 128 through 150 removed outlier: 3.757A pdb=" N ARG E 136 " --> pdb=" O ALA E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 166 through 169 Processing helix chain 'F' and resid 39 through 43 Processing helix chain 'G' and resid 136 through 148 Processing helix chain 'G' and resid 180 through 187 Processing helix chain 'G' and resid 305 through 329 removed outlier: 5.554A pdb=" N GLY G 312 " --> pdb=" O GLU G 308 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ALA G 313 " --> pdb=" O ARG G 309 " (cutoff:3.500A) Processing helix chain 'G' and resid 350 through 359 removed outlier: 3.753A pdb=" N ASN G 357 " --> pdb=" O GLU G 353 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 151 removed outlier: 4.218A pdb=" N ARG H 151 " --> pdb=" O ALA H 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 169 Processing helix chain 'J' and resid 136 through 148 Processing helix chain 'J' and resid 182 through 187 Processing helix chain 'J' and resid 305 through 329 removed outlier: 5.638A pdb=" N GLY J 312 " --> pdb=" O GLU J 308 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N ALA J 313 " --> pdb=" O ARG J 309 " (cutoff:3.500A) Processing helix chain 'J' and resid 350 through 359 removed outlier: 3.592A pdb=" N ASN J 357 " --> pdb=" O GLU J 353 " (cutoff:3.500A) Processing helix chain 'K' and resid 127 through 151 removed outlier: 3.965A pdb=" N GLN K 131 " --> pdb=" O TYR K 127 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ARG K 151 " --> pdb=" O ALA K 147 " (cutoff:3.500A) Processing helix chain 'K' and resid 166 through 169 Processing helix chain 'L' and resid 39 through 43 removed outlier: 3.588A pdb=" N ILE L 42 " --> pdb=" O PRO L 39 " (cutoff:3.500A) Processing helix chain 'M' and resid 136 through 148 Processing helix chain 'M' and resid 180 through 187 Processing helix chain 'M' and resid 305 through 329 removed outlier: 5.564A pdb=" N GLY M 312 " --> pdb=" O GLU M 308 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N ALA M 313 " --> pdb=" O ARG M 309 " (cutoff:3.500A) Processing helix chain 'M' and resid 350 through 359 Processing helix chain 'N' and resid 127 through 151 removed outlier: 3.922A pdb=" N GLN N 131 " --> pdb=" O TYR N 127 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG N 151 " --> pdb=" O ALA N 147 " (cutoff:3.500A) Processing helix chain 'N' and resid 166 through 169 Processing helix chain 'P' and resid 136 through 148 Processing helix chain 'P' and resid 180 through 187 Processing helix chain 'P' and resid 305 through 329 removed outlier: 5.407A pdb=" N GLY P 312 " --> pdb=" O GLU P 308 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N ALA P 313 " --> pdb=" O ARG P 309 " (cutoff:3.500A) Processing helix chain 'P' and resid 350 through 359 Processing helix chain 'Q' and resid 127 through 151 removed outlier: 3.922A pdb=" N ARG Q 151 " --> pdb=" O ALA Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 166 through 169 Processing helix chain 'S' and resid 136 through 148 Processing helix chain 'S' and resid 180 through 187 Processing helix chain 'S' and resid 305 through 329 removed outlier: 5.564A pdb=" N GLY S 312 " --> pdb=" O GLU S 308 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ALA S 313 " --> pdb=" O ARG S 309 " (cutoff:3.500A) Processing helix chain 'S' and resid 350 through 359 Processing helix chain 'T' and resid 127 through 151 removed outlier: 3.630A pdb=" N ALA T 138 " --> pdb=" O GLN T 134 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG T 151 " --> pdb=" O ALA T 147 " (cutoff:3.500A) Processing helix chain 'V' and resid 136 through 148 Processing helix chain 'V' and resid 182 through 187 Processing helix chain 'V' and resid 305 through 329 removed outlier: 5.355A pdb=" N GLY V 312 " --> pdb=" O GLU V 308 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N ALA V 313 " --> pdb=" O ARG V 309 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 359 Processing helix chain 'W' and resid 127 through 150 removed outlier: 3.772A pdb=" N GLU W 137 " --> pdb=" O ARG W 133 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA W 138 " --> pdb=" O GLN W 134 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN W 139 " --> pdb=" O THR W 135 " (cutoff:3.500A) Processing helix chain 'W' and resid 166 through 169 Processing helix chain 'X' and resid 39 through 43 Processing helix chain 'Y' and resid 136 through 148 Processing helix chain 'Y' and resid 180 through 187 Processing helix chain 'Y' and resid 305 through 329 removed outlier: 5.392A pdb=" N GLY Y 312 " --> pdb=" O GLU Y 308 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N ALA Y 313 " --> pdb=" O ARG Y 309 " (cutoff:3.500A) Processing helix chain 'Y' and resid 350 through 359 Processing helix chain 'Z' and resid 127 through 150 removed outlier: 4.217A pdb=" N GLN Z 131 " --> pdb=" O TYR Z 127 " (cutoff:3.500A) Processing helix chain 'Z' and resid 166 through 169 Processing helix chain 'b' and resid 136 through 148 Processing helix chain 'b' and resid 305 through 329 removed outlier: 5.405A pdb=" N GLY b 312 " --> pdb=" O GLU b 308 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ALA b 313 " --> pdb=" O ARG b 309 " (cutoff:3.500A) Processing helix chain 'b' and resid 350 through 359 Processing helix chain 'c' and resid 127 through 151 removed outlier: 4.247A pdb=" N ARG c 151 " --> pdb=" O ALA c 147 " (cutoff:3.500A) Processing helix chain 'c' and resid 166 through 169 Processing helix chain 'e' and resid 136 through 148 Processing helix chain 'e' and resid 180 through 187 Processing helix chain 'e' and resid 305 through 329 removed outlier: 5.499A pdb=" N GLY e 312 " --> pdb=" O GLU e 308 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N ALA e 313 " --> pdb=" O ARG e 309 " (cutoff:3.500A) Processing helix chain 'e' and resid 350 through 359 removed outlier: 3.672A pdb=" N ASN e 357 " --> pdb=" O GLU e 353 " (cutoff:3.500A) Processing helix chain 'f' and resid 127 through 151 removed outlier: 3.619A pdb=" N GLN f 131 " --> pdb=" O TYR f 127 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ARG f 151 " --> pdb=" O ALA f 147 " (cutoff:3.500A) Processing helix chain 'f' and resid 166 through 169 Processing helix chain 'g' and resid 39 through 43 removed outlier: 3.536A pdb=" N ILE g 42 " --> pdb=" O PRO g 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 136 through 148 Processing helix chain 'h' and resid 180 through 187 Processing helix chain 'h' and resid 305 through 329 removed outlier: 5.404A pdb=" N GLY h 312 " --> pdb=" O GLU h 308 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ALA h 313 " --> pdb=" O ARG h 309 " (cutoff:3.500A) Processing helix chain 'h' and resid 350 through 359 Processing helix chain 'i' and resid 127 through 151 removed outlier: 3.556A pdb=" N GLN i 131 " --> pdb=" O TYR i 127 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ARG i 151 " --> pdb=" O ALA i 147 " (cutoff:3.500A) Processing helix chain 'i' and resid 166 through 169 Processing helix chain 'k' and resid 136 through 148 Processing helix chain 'k' and resid 180 through 187 removed outlier: 3.510A pdb=" N GLU k 185 " --> pdb=" O GLY k 181 " (cutoff:3.500A) Processing helix chain 'k' and resid 305 through 329 removed outlier: 5.694A pdb=" N GLY k 312 " --> pdb=" O GLU k 308 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N ALA k 313 " --> pdb=" O ARG k 309 " (cutoff:3.500A) Processing helix chain 'k' and resid 350 through 359 removed outlier: 3.559A pdb=" N ASN k 357 " --> pdb=" O GLU k 353 " (cutoff:3.500A) Processing helix chain 'l' and resid 127 through 151 removed outlier: 3.854A pdb=" N ARG l 151 " --> pdb=" O ALA l 147 " (cutoff:3.500A) Processing helix chain 'l' and resid 166 through 169 Processing helix chain 'm' and resid 39 through 43 removed outlier: 3.530A pdb=" N ILE m 42 " --> pdb=" O PRO m 39 " (cutoff:3.500A) Processing helix chain 'n' and resid 136 through 148 Processing helix chain 'n' and resid 180 through 186 Processing helix chain 'n' and resid 305 through 329 removed outlier: 5.446A pdb=" N GLY n 312 " --> pdb=" O GLU n 308 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N ALA n 313 " --> pdb=" O ARG n 309 " (cutoff:3.500A) Processing helix chain 'n' and resid 350 through 359 Processing helix chain 'o' and resid 127 through 151 removed outlier: 3.952A pdb=" N ARG o 151 " --> pdb=" O ALA o 147 " (cutoff:3.500A) Processing helix chain 'o' and resid 166 through 169 Processing helix chain 'p' and resid 39 through 43 removed outlier: 3.544A pdb=" N ILE p 42 " --> pdb=" O PRO p 39 " (cutoff:3.500A) Processing helix chain 'u' and resid 136 through 148 Processing helix chain 'y' and resid 136 through 148 Processing sheet with id=AA1, first strand: chain 'A' and resid 195 through 196 removed outlier: 6.646A pdb=" N SER A 195 " --> pdb=" O ASP D 382 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 198 through 199 removed outlier: 3.531A pdb=" N VAL D 282 " --> pdb=" O GLY A 198 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N VAL D 270 " --> pdb=" O GLY D 289 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 198 through 199 removed outlier: 3.531A pdb=" N VAL D 282 " --> pdb=" O GLY A 198 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL D 254 " --> pdb=" O SER D 273 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE D 275 " --> pdb=" O LYS D 252 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LYS D 252 " --> pdb=" O ILE D 275 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY D 227 " --> pdb=" O TYR D 257 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 206 through 207 Processing sheet with id=AA5, first strand: chain 'n' and resid 198 through 199 removed outlier: 3.547A pdb=" N VAL A 282 " --> pdb=" O GLY n 198 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N VAL A 270 " --> pdb=" O GLY A 289 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY A 255 " --> pdb=" O THR A 229 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N LYS A 252 " --> pdb=" O ILE A 275 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ILE A 275 " --> pdb=" O LYS A 252 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N VAL A 254 " --> pdb=" O SER A 273 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 221 through 222 Processing sheet with id=AA7, first strand: chain 'A' and resid 237 through 238 Processing sheet with id=AA8, first strand: chain 'A' and resid 387 through 391 Processing sheet with id=AA9, first strand: chain 'B' and resid 25 through 26 removed outlier: 6.515A pdb=" N HIS B 55 " --> pdb=" O LEU B 123 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N PHE B 125 " --> pdb=" O HIS B 55 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N MET B 57 " --> pdb=" O PHE B 125 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 44 through 49 removed outlier: 6.990A pdb=" N VAL B 44 " --> pdb=" O ARG B 109 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N GLN B 111 " --> pdb=" O VAL B 44 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL B 46 " --> pdb=" O GLN B 111 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N ARG B 113 " --> pdb=" O VAL B 46 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR B 48 " --> pdb=" O ARG B 113 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'B' and resid 64 through 69 Processing sheet with id=AB3, first strand: chain 'B' and resid 202 through 204 removed outlier: 4.619A pdb=" N LYS B 225 " --> pdb=" O VAL B 196 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 172 through 175 Processing sheet with id=AB5, first strand: chain 'B' and resid 258 through 262 Processing sheet with id=AB6, first strand: chain 'D' and resid 195 through 196 removed outlier: 6.793A pdb=" N SER D 195 " --> pdb=" O ASP G 382 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 198 through 199 removed outlier: 4.652A pdb=" N VAL G 270 " --> pdb=" O GLY G 289 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N LYS G 252 " --> pdb=" O ILE G 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ILE G 275 " --> pdb=" O LYS G 252 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N VAL G 254 " --> pdb=" O SER G 273 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 221 through 222 Processing sheet with id=AB9, first strand: chain 'D' and resid 237 through 238 Processing sheet with id=AC1, first strand: chain 'D' and resid 387 through 391 Processing sheet with id=AC2, first strand: chain 'E' and resid 25 through 26 removed outlier: 6.369A pdb=" N HIS E 55 " --> pdb=" O LEU E 123 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N PHE E 125 " --> pdb=" O HIS E 55 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N MET E 57 " --> pdb=" O PHE E 125 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 44 through 48 Processing sheet with id=AC4, first strand: chain 'E' and resid 202 through 204 removed outlier: 4.636A pdb=" N LYS E 225 " --> pdb=" O VAL E 196 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG E 233 " --> pdb=" O LEU E 230 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 172 through 175 Processing sheet with id=AC6, first strand: chain 'G' and resid 195 through 196 removed outlier: 6.526A pdb=" N SER G 195 " --> pdb=" O ASP J 382 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 198 through 199 removed outlier: 4.614A pdb=" N VAL J 270 " --> pdb=" O GLY J 289 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY J 255 " --> pdb=" O THR J 229 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N LYS J 252 " --> pdb=" O ILE J 275 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ILE J 275 " --> pdb=" O LYS J 252 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL J 254 " --> pdb=" O SER J 273 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 221 through 222 Processing sheet with id=AC9, first strand: chain 'G' and resid 237 through 238 Processing sheet with id=AD1, first strand: chain 'G' and resid 387 through 391 Processing sheet with id=AD2, first strand: chain 'H' and resid 25 through 26 removed outlier: 6.387A pdb=" N HIS H 55 " --> pdb=" O LEU H 123 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N PHE H 125 " --> pdb=" O HIS H 55 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N MET H 57 " --> pdb=" O PHE H 125 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 44 through 49 removed outlier: 6.553A pdb=" N VAL H 44 " --> pdb=" O ARG H 109 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLN H 111 " --> pdb=" O VAL H 44 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N VAL H 46 " --> pdb=" O GLN H 111 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ARG H 113 " --> pdb=" O VAL H 46 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N THR H 48 " --> pdb=" O ARG H 113 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU H 97 " --> pdb=" O PHE H 108 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'H' and resid 64 through 66 removed outlier: 7.177A pdb=" N VAL H 100 " --> pdb=" O LEU H 65 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 202 through 204 removed outlier: 3.589A pdb=" N VAL H 196 " --> pdb=" O LYS H 225 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N LYS H 225 " --> pdb=" O VAL H 196 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 172 through 175 Processing sheet with id=AD7, first strand: chain 'J' and resid 195 through 196 removed outlier: 6.638A pdb=" N SER J 195 " --> pdb=" O ASP M 382 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 198 through 199 removed outlier: 4.589A pdb=" N VAL M 270 " --> pdb=" O GLY M 289 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLY M 255 " --> pdb=" O THR M 229 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N LYS M 252 " --> pdb=" O ILE M 275 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ILE M 275 " --> pdb=" O LYS M 252 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL M 254 " --> pdb=" O SER M 273 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 221 through 222 Processing sheet with id=AE1, first strand: chain 'J' and resid 237 through 238 Processing sheet with id=AE2, first strand: chain 'J' and resid 387 through 391 removed outlier: 3.677A pdb=" N GLU J 390 " --> pdb=" O ARG N 259 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'K' and resid 25 through 26 removed outlier: 6.689A pdb=" N HIS K 55 " --> pdb=" O LEU K 123 " (cutoff:3.500A) removed outlier: 8.229A pdb=" N PHE K 125 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 8.558A pdb=" N MET K 57 " --> pdb=" O PHE K 125 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'K' and resid 44 through 48 removed outlier: 6.896A pdb=" N VAL K 44 " --> pdb=" O ARG K 109 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N GLN K 111 " --> pdb=" O VAL K 44 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N VAL K 46 " --> pdb=" O GLN K 111 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'K' and resid 202 through 203 removed outlier: 3.523A pdb=" N VAL K 196 " --> pdb=" O LYS K 225 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N LYS K 225 " --> pdb=" O VAL K 196 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 172 through 175 Processing sheet with id=AE7, first strand: chain 'M' and resid 195 through 196 removed outlier: 6.823A pdb=" N SER M 195 " --> pdb=" O ASP P 382 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'M' and resid 198 through 199 removed outlier: 4.647A pdb=" N VAL P 270 " --> pdb=" O GLY P 289 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLY P 255 " --> pdb=" O THR P 229 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N LYS P 252 " --> pdb=" O ILE P 275 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ILE P 275 " --> pdb=" O LYS P 252 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL P 254 " --> pdb=" O SER P 273 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'M' and resid 221 through 222 Processing sheet with id=AF1, first strand: chain 'M' and resid 237 through 238 Processing sheet with id=AF2, first strand: chain 'M' and resid 267 through 268 Processing sheet with id=AF3, first strand: chain 'M' and resid 387 through 391 Processing sheet with id=AF4, first strand: chain 'N' and resid 25 through 26 removed outlier: 7.089A pdb=" N ARG N 34 " --> pdb=" O ALA N 124 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N ARG N 126 " --> pdb=" O ARG N 34 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N VAL N 36 " --> pdb=" O ARG N 126 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N HIS N 55 " --> pdb=" O LEU N 123 " (cutoff:3.500A) removed outlier: 8.462A pdb=" N PHE N 125 " --> pdb=" O HIS N 55 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N MET N 57 " --> pdb=" O PHE N 125 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'N' and resid 44 through 48 removed outlier: 6.479A pdb=" N VAL N 44 " --> pdb=" O ARG N 109 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N GLN N 111 " --> pdb=" O VAL N 44 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N VAL N 46 " --> pdb=" O GLN N 111 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR N 66 " --> pdb=" O VAL N 100 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'N' and resid 202 through 204 removed outlier: 4.472A pdb=" N LYS N 225 " --> pdb=" O VAL N 196 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 172 through 175 Processing sheet with id=AF8, first strand: chain 'P' and resid 195 through 196 removed outlier: 6.706A pdb=" N SER P 195 " --> pdb=" O ASP S 382 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'P' and resid 198 through 199 removed outlier: 3.563A pdb=" N VAL S 282 " --> pdb=" O GLY P 198 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N VAL S 270 " --> pdb=" O GLY S 289 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LYS S 252 " --> pdb=" O ILE S 275 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ILE S 275 " --> pdb=" O LYS S 252 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N VAL S 254 " --> pdb=" O SER S 273 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'P' and resid 221 through 222 Processing sheet with id=AG2, first strand: chain 'P' and resid 237 through 238 removed outlier: 6.746A pdb=" N VAL P 237 " --> pdb=" O LEU P 246 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'P' and resid 267 through 268 Processing sheet with id=AG4, first strand: chain 'P' and resid 387 through 391 Processing sheet with id=AG5, first strand: chain 'Q' and resid 25 through 26 removed outlier: 3.630A pdb=" N ARG Q 34 " --> pdb=" O GLU Q 122 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE Q 125 " --> pdb=" O MET Q 57 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'Q' and resid 47 through 48 removed outlier: 6.873A pdb=" N THR Q 48 " --> pdb=" O ARG Q 109 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N GLN Q 111 " --> pdb=" O THR Q 48 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR Q 95 " --> pdb=" O LEU Q 110 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'Q' and resid 64 through 66 Processing sheet with id=AG8, first strand: chain 'Q' and resid 202 through 204 removed outlier: 3.615A pdb=" N VAL Q 196 " --> pdb=" O LYS Q 225 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LYS Q 225 " --> pdb=" O VAL Q 196 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'Q' and resid 172 through 175 Processing sheet with id=AH1, first strand: chain 'S' and resid 195 through 196 removed outlier: 6.607A pdb=" N SER S 195 " --> pdb=" O ASP V 382 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'S' and resid 221 through 222 Processing sheet with id=AH3, first strand: chain 'S' and resid 237 through 238 Processing sheet with id=AH4, first strand: chain 'S' and resid 267 through 268 Processing sheet with id=AH5, first strand: chain 'S' and resid 388 through 391 Processing sheet with id=AH6, first strand: chain 'T' and resid 25 through 26 removed outlier: 4.113A pdb=" N ARG T 34 " --> pdb=" O GLU T 122 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA T 124 " --> pdb=" O ARG T 34 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N HIS T 55 " --> pdb=" O LEU T 123 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N PHE T 125 " --> pdb=" O HIS T 55 " (cutoff:3.500A) removed outlier: 8.443A pdb=" N MET T 57 " --> pdb=" O PHE T 125 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'T' and resid 44 through 48 removed outlier: 6.499A pdb=" N VAL T 44 " --> pdb=" O ARG T 109 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N GLN T 111 " --> pdb=" O VAL T 44 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N VAL T 46 " --> pdb=" O GLN T 111 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH7 Processing sheet with id=AH8, first strand: chain 'T' and resid 64 through 69 Processing sheet with id=AH9, first strand: chain 'T' and resid 202 through 203 removed outlier: 3.525A pdb=" N VAL T 196 " --> pdb=" O LYS T 225 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N LYS T 225 " --> pdb=" O VAL T 196 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'T' and resid 172 through 175 Processing sheet with id=AI2, first strand: chain 'V' and resid 195 through 196 removed outlier: 6.805A pdb=" N SER V 195 " --> pdb=" O ASP Y 382 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'V' and resid 198 through 199 removed outlier: 3.529A pdb=" N VAL Y 282 " --> pdb=" O GLY V 198 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N VAL Y 270 " --> pdb=" O GLY Y 289 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY Y 255 " --> pdb=" O THR Y 229 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LYS Y 252 " --> pdb=" O ILE Y 275 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ILE Y 275 " --> pdb=" O LYS Y 252 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N VAL Y 254 " --> pdb=" O SER Y 273 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'V' and resid 282 through 283 removed outlier: 4.571A pdb=" N VAL V 270 " --> pdb=" O GLY V 289 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N LYS V 252 " --> pdb=" O ILE V 275 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ILE V 275 " --> pdb=" O LYS V 252 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N VAL V 254 " --> pdb=" O SER V 273 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'V' and resid 221 through 222 Processing sheet with id=AI6, first strand: chain 'V' and resid 237 through 238 Processing sheet with id=AI7, first strand: chain 'V' and resid 267 through 268 Processing sheet with id=AI8, first strand: chain 'V' and resid 387 through 391 Processing sheet with id=AI9, first strand: chain 'W' and resid 25 through 26 removed outlier: 6.397A pdb=" N HIS W 55 " --> pdb=" O LEU W 123 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N PHE W 125 " --> pdb=" O HIS W 55 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N MET W 57 " --> pdb=" O PHE W 125 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'W' and resid 44 through 49 removed outlier: 6.653A pdb=" N VAL W 44 " --> pdb=" O ARG W 109 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N GLN W 111 " --> pdb=" O VAL W 44 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N VAL W 46 " --> pdb=" O GLN W 111 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N ARG W 113 " --> pdb=" O VAL W 46 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N THR W 48 " --> pdb=" O ARG W 113 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'W' and resid 202 through 203 removed outlier: 3.603A pdb=" N VAL W 196 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS W 225 " --> pdb=" O VAL W 196 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'W' and resid 172 through 175 Processing sheet with id=AJ4, first strand: chain 'Y' and resid 195 through 196 removed outlier: 6.786A pdb=" N SER Y 195 " --> pdb=" O ASP b 382 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'Y' and resid 221 through 222 Processing sheet with id=AJ6, first strand: chain 'Y' and resid 237 through 238 Processing sheet with id=AJ7, first strand: chain 'Y' and resid 387 through 391 Processing sheet with id=AJ8, first strand: chain 'Z' and resid 25 through 26 removed outlier: 6.588A pdb=" N HIS Z 55 " --> pdb=" O LEU Z 123 " (cutoff:3.500A) removed outlier: 8.090A pdb=" N PHE Z 125 " --> pdb=" O HIS Z 55 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N MET Z 57 " --> pdb=" O PHE Z 125 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'Z' and resid 44 through 48 removed outlier: 6.495A pdb=" N VAL Z 44 " --> pdb=" O ARG Z 109 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N GLN Z 111 " --> pdb=" O VAL Z 44 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N VAL Z 46 " --> pdb=" O GLN Z 111 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'Z' and resid 202 through 204 removed outlier: 4.671A pdb=" N LYS Z 225 " --> pdb=" O VAL Z 196 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'Z' and resid 172 through 175 Processing sheet with id=AK3, first strand: chain 'b' and resid 195 through 196 removed outlier: 6.912A pdb=" N SER b 195 " --> pdb=" O ASP e 382 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'b' and resid 198 through 199 removed outlier: 3.539A pdb=" N VAL e 282 " --> pdb=" O GLY b 198 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N VAL e 270 " --> pdb=" O GLY e 289 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N LYS e 252 " --> pdb=" O ILE e 275 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ILE e 275 " --> pdb=" O LYS e 252 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N VAL e 254 " --> pdb=" O SER e 273 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'b' and resid 282 through 283 removed outlier: 4.636A pdb=" N VAL b 270 " --> pdb=" O GLY b 289 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY b 227 " --> pdb=" O TYR b 257 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY b 255 " --> pdb=" O THR b 229 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LYS b 252 " --> pdb=" O ILE b 275 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ILE b 275 " --> pdb=" O LYS b 252 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N VAL b 254 " --> pdb=" O SER b 273 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'b' and resid 221 through 222 Processing sheet with id=AK7, first strand: chain 'b' and resid 237 through 238 removed outlier: 6.827A pdb=" N VAL b 237 " --> pdb=" O LEU b 246 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'b' and resid 387 through 391 Processing sheet with id=AK9, first strand: chain 'c' and resid 25 through 26 removed outlier: 6.674A pdb=" N HIS c 55 " --> pdb=" O LEU c 123 " (cutoff:3.500A) removed outlier: 8.153A pdb=" N PHE c 125 " --> pdb=" O HIS c 55 " (cutoff:3.500A) removed outlier: 8.614A pdb=" N MET c 57 " --> pdb=" O PHE c 125 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'c' and resid 44 through 48 removed outlier: 6.848A pdb=" N VAL c 44 " --> pdb=" O ARG c 109 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLN c 111 " --> pdb=" O VAL c 44 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N VAL c 46 " --> pdb=" O GLN c 111 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'c' and resid 64 through 66 removed outlier: 3.511A pdb=" N THR c 66 " --> pdb=" O VAL c 100 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'c' and resid 202 through 204 removed outlier: 4.520A pdb=" N LYS c 225 " --> pdb=" O VAL c 196 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'c' and resid 172 through 175 Processing sheet with id=AL5, first strand: chain 'e' and resid 195 through 196 removed outlier: 6.711A pdb=" N SER e 195 " --> pdb=" O ASP h 382 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'e' and resid 198 through 199 removed outlier: 4.572A pdb=" N VAL h 270 " --> pdb=" O GLY h 289 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY h 255 " --> pdb=" O THR h 229 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LYS h 252 " --> pdb=" O ILE h 275 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ILE h 275 " --> pdb=" O LYS h 252 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N VAL h 254 " --> pdb=" O SER h 273 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'e' and resid 221 through 222 Processing sheet with id=AL8, first strand: chain 'e' and resid 237 through 238 Processing sheet with id=AL9, first strand: chain 'e' and resid 387 through 391 Processing sheet with id=AM1, first strand: chain 'f' and resid 25 through 26 removed outlier: 6.755A pdb=" N ARG f 34 " --> pdb=" O ALA f 124 " (cutoff:3.500A) removed outlier: 7.809A pdb=" N ARG f 126 " --> pdb=" O ARG f 34 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL f 36 " --> pdb=" O ARG f 126 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N HIS f 55 " --> pdb=" O LEU f 123 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N PHE f 125 " --> pdb=" O HIS f 55 " (cutoff:3.500A) removed outlier: 8.410A pdb=" N MET f 57 " --> pdb=" O PHE f 125 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'f' and resid 44 through 49 removed outlier: 7.034A pdb=" N VAL f 44 " --> pdb=" O ARG f 109 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N GLN f 111 " --> pdb=" O VAL f 44 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N VAL f 46 " --> pdb=" O GLN f 111 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N ARG f 113 " --> pdb=" O VAL f 46 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR f 48 " --> pdb=" O ARG f 113 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'f' and resid 202 through 204 removed outlier: 3.516A pdb=" N VAL f 196 " --> pdb=" O LYS f 225 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N LYS f 225 " --> pdb=" O VAL f 196 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'f' and resid 172 through 175 Processing sheet with id=AM5, first strand: chain 'h' and resid 195 through 196 removed outlier: 6.955A pdb=" N SER h 195 " --> pdb=" O ASP k 382 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'h' and resid 198 through 199 removed outlier: 4.621A pdb=" N VAL k 270 " --> pdb=" O GLY k 289 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LYS k 252 " --> pdb=" O ILE k 275 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ILE k 275 " --> pdb=" O LYS k 252 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N VAL k 254 " --> pdb=" O SER k 273 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'h' and resid 221 through 222 Processing sheet with id=AM8, first strand: chain 'h' and resid 237 through 238 Processing sheet with id=AM9, first strand: chain 'h' and resid 267 through 268 Processing sheet with id=AN1, first strand: chain 'h' and resid 387 through 391 Processing sheet with id=AN2, first strand: chain 'i' and resid 25 through 26 removed outlier: 3.839A pdb=" N ARG i 34 " --> pdb=" O GLU i 122 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA i 124 " --> pdb=" O ARG i 34 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N HIS i 55 " --> pdb=" O LEU i 123 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N PHE i 125 " --> pdb=" O HIS i 55 " (cutoff:3.500A) removed outlier: 8.277A pdb=" N MET i 57 " --> pdb=" O PHE i 125 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE i 86 " --> pdb=" O THR i 54 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'i' and resid 44 through 48 removed outlier: 3.713A pdb=" N VAL i 46 " --> pdb=" O ARG i 109 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'i' and resid 202 through 204 removed outlier: 3.556A pdb=" N VAL i 196 " --> pdb=" O LYS i 225 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N LYS i 225 " --> pdb=" O VAL i 196 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'i' and resid 172 through 175 Processing sheet with id=AN6, first strand: chain 'k' and resid 195 through 196 removed outlier: 6.908A pdb=" N SER k 195 " --> pdb=" O ASP n 382 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'k' and resid 198 through 199 removed outlier: 4.675A pdb=" N VAL n 270 " --> pdb=" O GLY n 289 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY n 227 " --> pdb=" O TYR n 257 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LYS n 252 " --> pdb=" O ILE n 275 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ILE n 275 " --> pdb=" O LYS n 252 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N VAL n 254 " --> pdb=" O SER n 273 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'k' and resid 221 through 222 Processing sheet with id=AN9, first strand: chain 'k' and resid 237 through 238 Processing sheet with id=AO1, first strand: chain 'k' and resid 267 through 268 Processing sheet with id=AO2, first strand: chain 'k' and resid 387 through 391 Processing sheet with id=AO3, first strand: chain 'l' and resid 25 through 26 removed outlier: 6.726A pdb=" N HIS l 55 " --> pdb=" O LEU l 123 " (cutoff:3.500A) removed outlier: 8.542A pdb=" N PHE l 125 " --> pdb=" O HIS l 55 " (cutoff:3.500A) removed outlier: 8.883A pdb=" N MET l 57 " --> pdb=" O PHE l 125 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'l' and resid 44 through 48 removed outlier: 6.770A pdb=" N VAL l 44 " --> pdb=" O ARG l 109 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N GLN l 111 " --> pdb=" O VAL l 44 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N VAL l 46 " --> pdb=" O GLN l 111 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'l' and resid 202 through 204 removed outlier: 4.562A pdb=" N LYS l 225 " --> pdb=" O VAL l 196 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'l' and resid 172 through 175 Processing sheet with id=AO7, first strand: chain 'n' and resid 221 through 222 Processing sheet with id=AO8, first strand: chain 'n' and resid 237 through 238 Processing sheet with id=AO9, first strand: chain 'n' and resid 267 through 268 Processing sheet with id=AP1, first strand: chain 'o' and resid 25 through 26 removed outlier: 3.593A pdb=" N ARG o 34 " --> pdb=" O GLU o 122 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA o 124 " --> pdb=" O ARG o 34 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N HIS o 55 " --> pdb=" O LEU o 123 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N PHE o 125 " --> pdb=" O HIS o 55 " (cutoff:3.500A) removed outlier: 8.810A pdb=" N MET o 57 " --> pdb=" O PHE o 125 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'o' and resid 44 through 49 removed outlier: 3.509A pdb=" N VAL o 46 " --> pdb=" O ARG o 109 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU o 97 " --> pdb=" O PHE o 108 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'o' and resid 202 through 203 removed outlier: 4.585A pdb=" N LYS o 225 " --> pdb=" O VAL o 196 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'o' and resid 172 through 175 Processing sheet with id=AP5, first strand: chain 'v' and resid 25 through 26 removed outlier: 6.422A pdb=" N HIS v 55 " --> pdb=" O LEU v 123 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N PHE v 125 " --> pdb=" O HIS v 55 " (cutoff:3.500A) removed outlier: 8.353A pdb=" N MET v 57 " --> pdb=" O PHE v 125 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'v' and resid 44 through 48 removed outlier: 6.921A pdb=" N VAL v 44 " --> pdb=" O ARG v 109 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N GLN v 111 " --> pdb=" O VAL v 44 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N VAL v 46 " --> pdb=" O GLN v 111 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'z' and resid 25 through 26 removed outlier: 6.293A pdb=" N HIS z 55 " --> pdb=" O LEU z 123 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N PHE z 125 " --> pdb=" O HIS z 55 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N MET z 57 " --> pdb=" O PHE z 125 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'z' and resid 45 through 48 removed outlier: 6.394A pdb=" N VAL z 46 " --> pdb=" O GLN z 111 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP8 Processing sheet with id=AP9, first strand: chain 'z' and resid 64 through 66 2125 hydrogen bonds defined for protein. 5529 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: 23.67 Time building geometry restraints manager: 12.42 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: 18747 1.33 - 1.45: 9203 1.45 - 1.57: 28575 1.57 - 1.69: 3 1.69 - 1.81: 366 Bond restraints: 56894 Sorted by residual: bond pdb=" C GLU M 276 " pdb=" N THR M 277 " ideal model delta sigma weight residual 1.330 1.276 0.054 1.47e-02 4.63e+03 1.33e+01 bond pdb=" C GLU S 276 " pdb=" N THR S 277 " ideal model delta sigma weight residual 1.330 1.283 0.047 1.37e-02 5.33e+03 1.17e+01 bond pdb=" C LYS d 24 " pdb=" N GLN d 25 " ideal model delta sigma weight residual 1.333 1.279 0.054 1.61e-02 3.86e+03 1.13e+01 bond pdb=" C GLU J 276 " pdb=" N THR J 277 " ideal model delta sigma weight residual 1.330 1.281 0.049 1.47e-02 4.63e+03 1.12e+01 bond pdb=" C GLU e 276 " pdb=" N THR e 277 " ideal model delta sigma weight residual 1.330 1.285 0.046 1.37e-02 5.33e+03 1.11e+01 ... (remaining 56889 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.34: 76949 5.34 - 10.68: 78 10.68 - 16.02: 4 16.02 - 21.36: 0 21.36 - 26.70: 5 Bond angle restraints: 77036 Sorted by residual: angle pdb=" O GLN a 43 " pdb=" C GLN a 43 " pdb=" N ARG a 44 " ideal model delta sigma weight residual 122.91 96.21 26.70 1.19e+00 7.06e-01 5.04e+02 angle pdb=" O GLN U 43 " pdb=" C GLN U 43 " pdb=" N ARG U 44 " ideal model delta sigma weight residual 122.67 97.73 24.94 1.13e+00 7.83e-01 4.87e+02 angle pdb=" O GLN I 43 " pdb=" C GLN I 43 " pdb=" N ARG I 44 " ideal model delta sigma weight residual 122.58 98.45 24.13 1.20e+00 6.94e-01 4.04e+02 angle pdb=" O GLN j 43 " pdb=" C GLN j 43 " pdb=" N ARG j 44 " ideal model delta sigma weight residual 122.41 96.63 25.78 1.34e+00 5.57e-01 3.70e+02 angle pdb=" O GLN C 43 " pdb=" C GLN C 43 " pdb=" N ARG C 44 " ideal model delta sigma weight residual 122.91 101.39 21.52 1.19e+00 7.06e-01 3.27e+02 ... (remaining 77031 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 31031 17.97 - 35.94: 2578 35.94 - 53.90: 490 53.90 - 71.87: 74 71.87 - 89.84: 17 Dihedral angle restraints: 34190 sinusoidal: 13744 harmonic: 20446 Sorted by residual: dihedral pdb=" CA MET W 57 " pdb=" C MET W 57 " pdb=" N LEU W 58 " pdb=" CA LEU W 58 " ideal model delta harmonic sigma weight residual 180.00 153.26 26.74 0 5.00e+00 4.00e-02 2.86e+01 dihedral pdb=" CA VAL B 152 " pdb=" C VAL B 152 " pdb=" N GLY B 153 " pdb=" CA GLY B 153 " ideal model delta harmonic sigma weight residual 180.00 154.21 25.79 0 5.00e+00 4.00e-02 2.66e+01 dihedral pdb=" CA PHE B 69 " pdb=" C PHE B 69 " pdb=" N GLY B 70 " pdb=" CA GLY B 70 " ideal model delta harmonic sigma weight residual 180.00 155.75 24.25 0 5.00e+00 4.00e-02 2.35e+01 ... (remaining 34187 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 5935 0.053 - 0.105: 1980 0.105 - 0.158: 446 0.158 - 0.210: 5 0.210 - 0.263: 4 Chirality restraints: 8370 Sorted by residual: chirality pdb=" CB ILE N 98 " pdb=" CA ILE N 98 " pdb=" CG1 ILE N 98 " pdb=" CG2 ILE N 98 " both_signs ideal model delta sigma weight residual False 2.64 2.38 0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" CB ILE K 98 " pdb=" CA ILE K 98 " pdb=" CG1 ILE K 98 " pdb=" CG2 ILE K 98 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.52e+00 chirality pdb=" CB THR E 66 " pdb=" CA THR E 66 " pdb=" OG1 THR E 66 " pdb=" CG2 THR E 66 " both_signs ideal model delta sigma weight residual False 2.55 2.31 0.24 2.00e-01 2.50e+01 1.45e+00 ... (remaining 8367 not shown) Planarity restraints: 10228 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN j 43 " -0.106 2.00e-02 2.50e+03 1.82e-01 3.33e+02 pdb=" C GLN j 43 " 0.316 2.00e-02 2.50e+03 pdb=" O GLN j 43 " -0.114 2.00e-02 2.50e+03 pdb=" N ARG j 44 " -0.096 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN a 43 " 0.106 2.00e-02 2.50e+03 1.82e-01 3.31e+02 pdb=" C GLN a 43 " -0.315 2.00e-02 2.50e+03 pdb=" O GLN a 43 " 0.114 2.00e-02 2.50e+03 pdb=" N ARG a 44 " 0.095 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN U 43 " 0.101 2.00e-02 2.50e+03 1.76e-01 3.08e+02 pdb=" C GLN U 43 " -0.304 2.00e-02 2.50e+03 pdb=" O GLN U 43 " 0.110 2.00e-02 2.50e+03 pdb=" N ARG U 44 " 0.092 2.00e-02 2.50e+03 ... (remaining 10225 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 733 2.63 - 3.20: 47966 3.20 - 3.77: 83619 3.77 - 4.33: 123507 4.33 - 4.90: 211846 Nonbonded interactions: 467671 Sorted by model distance: nonbonded pdb=" OH TYR H 106 " pdb=" OH TYR H 127 " model vdw 2.066 3.040 nonbonded pdb=" OG SER D 148 " pdb=" OD1 ASP E 71 " model vdw 2.113 3.040 nonbonded pdb=" OG1 THR E 253 " pdb=" O VAL E 258 " model vdw 2.131 3.040 nonbonded pdb=" OE1 GLN T 45 " pdb=" NH2 ARG T 109 " model vdw 2.132 3.120 nonbonded pdb=" OE2 GLU c 62 " pdb=" OG1 THR c 101 " model vdw 2.137 3.040 ... (remaining 467666 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: 0.01 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'D' selection = chain 'G' selection = chain 'J' selection = chain 'M' selection = chain 'P' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'b' selection = chain 'e' selection = chain 'h' selection = chain 'k' selection = chain 'n' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'H' selection = chain 'K' selection = chain 'N' selection = chain 'Q' selection = chain 'T' selection = chain 'W' selection = chain 'Z' selection = chain 'c' selection = chain 'f' selection = chain 'i' selection = chain 'l' selection = chain 'o' } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' selection = chain 'p' } ncs_group { reference = chain 'u' selection = chain 'y' } ncs_group { reference = chain 'v' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.390 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: 0.100 Extract box with map and model: 1.770 Check model and map are aligned: 0.320 Set scattering table: 0.430 Process input model: 101.620 Find NCS groups from input model: 1.990 Set up NCS constraints: 0.470 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:2.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 110.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7092 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.145 56894 Z= 0.693 Angle : 0.803 26.704 77036 Z= 0.477 Chirality : 0.052 0.263 8370 Planarity : 0.008 0.182 10228 Dihedral : 13.559 89.841 21096 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.03 % Favored : 96.96 % Rotamer: Outliers : 0.07 % Allowed : 0.44 % Favored : 99.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.09), residues: 7036 helix: 1.12 (0.15), residues: 1125 sheet: -0.62 (0.12), residues: 1936 loop : -0.93 (0.09), residues: 3975 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP h 325 HIS 0.007 0.002 HIS D 305 PHE 0.029 0.002 PHE T 148 TYR 0.037 0.002 TYR K 64 ARG 0.016 0.001 ARG Z 104 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 854 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 850 time to evaluate : 4.987 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 140 LEU cc_start: 0.8724 (mt) cc_final: 0.8502 (mt) REVERT: V 140 LEU cc_start: 0.8447 (mt) cc_final: 0.8237 (mt) outliers start: 4 outliers final: 0 residues processed: 854 average time/residue: 0.5820 time to fit residues: 804.5442 Evaluate side-chains 499 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 499 time to evaluate : 4.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 586 optimal weight: 6.9990 chunk 526 optimal weight: 20.0000 chunk 291 optimal weight: 6.9990 chunk 179 optimal weight: 9.9990 chunk 354 optimal weight: 6.9990 chunk 281 optimal weight: 5.9990 chunk 543 optimal weight: 2.9990 chunk 210 optimal weight: 6.9990 chunk 330 optimal weight: 5.9990 chunk 404 optimal weight: 5.9990 chunk 630 optimal weight: 3.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 360 ASN ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 201 ASN G 271 GLN J 271 GLN J 305 HIS K 31 HIS K 201 ASN M 209 GLN M 271 GLN P 271 GLN Q 63 GLN ** Q 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 271 GLN S 357 ASN T 89 GLN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 201 ASN V 209 GLN W 45 GLN W 201 ASN Y 271 GLN Y 305 HIS b 209 GLN e 271 GLN e 284 ASN f 45 GLN ** f 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 209 GLN h 212 GLN h 263 GLN ** l 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 374 ASN o 31 HIS z 55 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.042076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2521 r_free = 0.2521 target = 0.029893 restraints weight = 272772.297| |-----------------------------------------------------------------------------| r_work (start): 0.2482 rms_B_bonded: 3.99 r_work: 0.2343 rms_B_bonded: 4.21 restraints_weight: 0.5000 r_work (final): 0.2343 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8722 moved from start: 0.2097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 56894 Z= 0.307 Angle : 0.650 9.855 77036 Z= 0.341 Chirality : 0.045 0.189 8370 Planarity : 0.005 0.082 10228 Dihedral : 4.658 28.939 7996 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 8.22 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.83 % Favored : 98.15 % Rotamer: Outliers : 0.89 % Allowed : 7.94 % Favored : 91.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.10), residues: 7036 helix: 1.93 (0.16), residues: 1124 sheet: -0.37 (0.12), residues: 1878 loop : -0.52 (0.09), residues: 4034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP h 325 HIS 0.005 0.001 HIS K 83 PHE 0.030 0.002 PHE l 195 TYR 0.024 0.002 TYR V 138 ARG 0.009 0.001 ARG c 28 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 636 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 584 time to evaluate : 6.702 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 188 GLN cc_start: 0.9462 (mm-40) cc_final: 0.9207 (mm-40) REVERT: A 252 LYS cc_start: 0.9499 (ttpt) cc_final: 0.9224 (ttpt) REVERT: B 112 MET cc_start: 0.8712 (ttp) cc_final: 0.8409 (ttm) REVERT: B 120 MET cc_start: 0.9277 (tpt) cc_final: 0.8629 (tpp) REVERT: C 24 LYS cc_start: 0.9123 (ttmt) cc_final: 0.8917 (ttpp) REVERT: D 139 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8641 (tm-30) REVERT: D 143 GLU cc_start: 0.9559 (mm-30) cc_final: 0.9359 (pt0) REVERT: E 63 GLN cc_start: 0.9133 (tm-30) cc_final: 0.8793 (tp-100) REVERT: E 112 MET cc_start: 0.9138 (tpp) cc_final: 0.8700 (tpp) REVERT: E 161 MET cc_start: 0.9384 (mmm) cc_final: 0.9164 (mmm) REVERT: E 162 MET cc_start: 0.9664 (ptt) cc_final: 0.8967 (ptp) REVERT: E 227 MET cc_start: 0.9328 (tpp) cc_final: 0.8998 (tpt) REVERT: F 32 GLU cc_start: 0.9200 (pt0) cc_final: 0.8925 (pm20) REVERT: G 138 TYR cc_start: 0.9265 (t80) cc_final: 0.9030 (t80) REVERT: H 89 GLN cc_start: 0.9335 (mt0) cc_final: 0.9112 (mt0) REVERT: H 120 MET cc_start: 0.8932 (mmm) cc_final: 0.8544 (tpt) REVERT: H 161 MET cc_start: 0.9238 (mmm) cc_final: 0.8861 (mmm) REVERT: H 263 LYS cc_start: 0.9229 (ptmm) cc_final: 0.8900 (ptpp) REVERT: J 136 THR cc_start: 0.9414 (OUTLIER) cc_final: 0.9160 (p) REVERT: J 139 GLU cc_start: 0.9514 (OUTLIER) cc_final: 0.9280 (pt0) REVERT: J 140 LEU cc_start: 0.9753 (mt) cc_final: 0.9384 (mm) REVERT: J 145 MET cc_start: 0.9201 (mtt) cc_final: 0.8961 (mmt) REVERT: K 111 GLN cc_start: 0.9371 (tt0) cc_final: 0.9094 (tt0) REVERT: K 134 GLN cc_start: 0.9314 (mt0) cc_final: 0.9112 (mm110) REVERT: K 161 MET cc_start: 0.8994 (mmm) cc_final: 0.8641 (mmp) REVERT: L 41 GLU cc_start: 0.9327 (mp0) cc_final: 0.9046 (mp0) REVERT: L 43 GLN cc_start: 0.9397 (OUTLIER) cc_final: 0.9184 (mp10) REVERT: M 139 GLU cc_start: 0.9640 (mt-10) cc_final: 0.9368 (mt-10) REVERT: M 308 GLU cc_start: 0.8482 (mp0) cc_final: 0.8276 (mp0) REVERT: N 107 LYS cc_start: 0.9236 (mppt) cc_final: 0.9001 (mmtm) REVERT: N 134 GLN cc_start: 0.9428 (mt0) cc_final: 0.9147 (mt0) REVERT: N 161 MET cc_start: 0.9276 (mmm) cc_final: 0.8716 (mmm) REVERT: P 145 MET cc_start: 0.9247 (ttm) cc_final: 0.9009 (ttm) REVERT: Q 89 GLN cc_start: 0.9432 (mt0) cc_final: 0.9126 (mt0) REVERT: Q 120 MET cc_start: 0.8984 (tpp) cc_final: 0.8667 (tpp) REVERT: Q 131 GLN cc_start: 0.9705 (tp40) cc_final: 0.9344 (mm-40) REVERT: Q 161 MET cc_start: 0.9058 (mmm) cc_final: 0.8767 (mmm) REVERT: Q 263 LYS cc_start: 0.9246 (ptmm) cc_final: 0.9032 (ttpp) REVERT: S 139 GLU cc_start: 0.9336 (mt-10) cc_final: 0.9093 (mt-10) REVERT: S 145 MET cc_start: 0.9138 (ttm) cc_final: 0.8824 (ttp) REVERT: T 120 MET cc_start: 0.8657 (mmt) cc_final: 0.8242 (mmp) REVERT: U 32 GLU cc_start: 0.9443 (pt0) cc_final: 0.9139 (pm20) REVERT: V 218 GLU cc_start: 0.9334 (tt0) cc_final: 0.8870 (tt0) REVERT: V 357 ASN cc_start: 0.8876 (m110) cc_final: 0.8534 (m110) REVERT: W 120 MET cc_start: 0.8805 (tpp) cc_final: 0.8134 (tpp) REVERT: X 41 GLU cc_start: 0.9139 (mp0) cc_final: 0.8901 (mp0) REVERT: Z 89 GLN cc_start: 0.9642 (mt0) cc_final: 0.9163 (mt0) REVERT: Z 161 MET cc_start: 0.9372 (mmm) cc_final: 0.9036 (mmm) REVERT: Z 227 MET cc_start: 0.9224 (tpp) cc_final: 0.9022 (tpp) REVERT: Z 263 LYS cc_start: 0.9490 (ptmm) cc_final: 0.9252 (ttpp) REVERT: b 139 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9420 (mt-10) REVERT: c 57 MET cc_start: 0.9302 (mtp) cc_final: 0.9055 (mtm) REVERT: c 86 ILE cc_start: 0.9794 (pt) cc_final: 0.9565 (mm) REVERT: c 112 MET cc_start: 0.8493 (tpp) cc_final: 0.8178 (tpp) REVERT: c 161 MET cc_start: 0.9189 (mmm) cc_final: 0.8526 (mmm) REVERT: e 185 GLU cc_start: 0.9486 (pp20) cc_final: 0.9271 (pp20) REVERT: e 315 MET cc_start: 0.9089 (tmm) cc_final: 0.8887 (tmm) REVERT: f 63 GLN cc_start: 0.8793 (tm-30) cc_final: 0.8591 (tm-30) REVERT: f 89 GLN cc_start: 0.9592 (mt0) cc_final: 0.9222 (mt0) REVERT: f 107 LYS cc_start: 0.9368 (mttt) cc_final: 0.9136 (mmtp) REVERT: f 120 MET cc_start: 0.9356 (mtm) cc_final: 0.8521 (mmm) REVERT: f 161 MET cc_start: 0.8797 (mmm) cc_final: 0.8397 (mmm) REVERT: f 162 MET cc_start: 0.9366 (ptt) cc_final: 0.8963 (ptt) REVERT: f 263 LYS cc_start: 0.9519 (ptmm) cc_final: 0.9157 (ptmm) REVERT: h 357 ASN cc_start: 0.9060 (m-40) cc_final: 0.8722 (m110) REVERT: i 161 MET cc_start: 0.9163 (mmm) cc_final: 0.8565 (mmm) REVERT: k 139 GLU cc_start: 0.9313 (pt0) cc_final: 0.8992 (pp20) REVERT: l 57 MET cc_start: 0.8823 (pmm) cc_final: 0.8539 (pmm) REVERT: l 107 LYS cc_start: 0.9394 (mppt) cc_final: 0.8852 (mppt) REVERT: l 112 MET cc_start: 0.8371 (tpp) cc_final: 0.8166 (tpt) REVERT: l 162 MET cc_start: 0.9370 (ptt) cc_final: 0.8736 (ppp) REVERT: l 227 MET cc_start: 0.9300 (tpp) cc_final: 0.9058 (tpp) REVERT: l 263 LYS cc_start: 0.9295 (ptmm) cc_final: 0.8967 (ttpp) REVERT: m 32 GLU cc_start: 0.9447 (pt0) cc_final: 0.8995 (pm20) REVERT: n 139 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9342 (mp0) REVERT: n 140 LEU cc_start: 0.9597 (OUTLIER) cc_final: 0.9242 (mm) REVERT: n 315 MET cc_start: 0.9329 (tpp) cc_final: 0.9126 (tpp) REVERT: n 353 GLU cc_start: 0.9540 (mm-30) cc_final: 0.9315 (mm-30) REVERT: n 371 GLU cc_start: 0.8249 (mp0) cc_final: 0.7898 (mp0) REVERT: n 374 ASN cc_start: 0.9133 (OUTLIER) cc_final: 0.8883 (m-40) REVERT: n 390 GLU cc_start: 0.8371 (pm20) cc_final: 0.8146 (pm20) REVERT: o 57 MET cc_start: 0.8704 (pmm) cc_final: 0.8385 (pmm) REVERT: o 80 LYS cc_start: 0.9600 (tptm) cc_final: 0.9027 (tttm) REVERT: o 120 MET cc_start: 0.9372 (tpp) cc_final: 0.9025 (tpp) REVERT: p 32 GLU cc_start: 0.9348 (pt0) cc_final: 0.8794 (pm20) REVERT: u 143 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9195 (mp0) REVERT: u 144 ARG cc_start: 0.9130 (ttp80) cc_final: 0.8767 (ttp-170) REVERT: v 54 THR cc_start: 0.9745 (m) cc_final: 0.9488 (p) REVERT: v 65 LEU cc_start: 0.9320 (mp) cc_final: 0.8978 (mp) REVERT: v 71 ASP cc_start: 0.7584 (t70) cc_final: 0.6564 (t0) REVERT: v 112 MET cc_start: 0.8675 (tpp) cc_final: 0.8419 (tpt) REVERT: y 139 GLU cc_start: 0.9478 (mt-10) cc_final: 0.9252 (mt-10) REVERT: z 63 GLN cc_start: 0.9404 (tp-100) cc_final: 0.9159 (tp-100) REVERT: z 71 ASP cc_start: 0.8071 (t0) cc_final: 0.7544 (t0) REVERT: z 111 GLN cc_start: 0.8844 (mt0) cc_final: 0.8593 (mp10) outliers start: 52 outliers final: 20 residues processed: 614 average time/residue: 0.5777 time to fit residues: 593.3977 Evaluate side-chains 503 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 478 time to evaluate : 4.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 190 MET Chi-restraints excluded: chain E residue 22 ASP Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain J residue 390 GLU Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 123 LEU Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain h residue 263 GLN Chi-restraints excluded: chain h residue 319 ILE Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain k residue 319 ILE Chi-restraints excluded: chain l residue 134 GLN Chi-restraints excluded: chain n residue 140 LEU Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 151 THR Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 30 ASP Chi-restraints excluded: chain z residue 102 ASP Chi-restraints excluded: chain z residue 107 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 215 optimal weight: 9.9990 chunk 670 optimal weight: 0.0870 chunk 84 optimal weight: 20.0000 chunk 213 optimal weight: 10.0000 chunk 615 optimal weight: 7.9990 chunk 516 optimal weight: 6.9990 chunk 637 optimal weight: 10.0000 chunk 44 optimal weight: 4.9990 chunk 165 optimal weight: 10.0000 chunk 180 optimal weight: 1.9990 chunk 271 optimal weight: 0.0060 overall best weight: 2.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 209 GLN D 271 GLN ** H 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 209 GLN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 131 GLN S 232 HIS T 134 GLN ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 360 ASN c 131 GLN ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 45 GLN ** f 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 263 GLN h 271 GLN ** i 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 220 HIS n 374 ASN ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.042128 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2527 r_free = 0.2527 target = 0.029949 restraints weight = 271922.456| |-----------------------------------------------------------------------------| r_work (start): 0.2488 rms_B_bonded: 4.01 r_work: 0.2348 rms_B_bonded: 4.24 restraints_weight: 0.5000 r_work (final): 0.2348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8732 moved from start: 0.2484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 56894 Z= 0.210 Angle : 0.567 10.117 77036 Z= 0.296 Chirality : 0.044 0.273 8370 Planarity : 0.004 0.062 10228 Dihedral : 4.312 28.489 7996 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.63 % Favored : 98.35 % Rotamer: Outliers : 1.18 % Allowed : 9.06 % Favored : 89.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.10), residues: 7036 helix: 2.17 (0.16), residues: 1124 sheet: -0.14 (0.12), residues: 1874 loop : -0.37 (0.09), residues: 4038 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP M 307 HIS 0.010 0.001 HIS T 55 PHE 0.027 0.001 PHE l 195 TYR 0.024 0.001 TYR b 138 ARG 0.005 0.000 ARG c 28 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 607 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 538 time to evaluate : 5.194 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8049 (tptp) REVERT: A 188 GLN cc_start: 0.9461 (mm-40) cc_final: 0.9197 (mm-40) REVERT: A 205 MET cc_start: 0.9526 (mmm) cc_final: 0.9249 (mmt) REVERT: A 252 LYS cc_start: 0.9493 (ttpt) cc_final: 0.9204 (ttpt) REVERT: B 112 MET cc_start: 0.8458 (ttp) cc_final: 0.8116 (mtm) REVERT: B 161 MET cc_start: 0.9292 (mmm) cc_final: 0.8466 (mmm) REVERT: D 139 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8597 (tm-30) REVERT: D 143 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9363 (pt0) REVERT: D 147 ARG cc_start: 0.9658 (mtm110) cc_final: 0.9432 (ttp-110) REVERT: D 390 GLU cc_start: 0.8007 (pm20) cc_final: 0.7701 (pm20) REVERT: E 80 LYS cc_start: 0.9596 (tppp) cc_final: 0.9391 (tppp) REVERT: E 89 GLN cc_start: 0.9125 (mt0) cc_final: 0.8773 (pm20) REVERT: E 112 MET cc_start: 0.9260 (tpp) cc_final: 0.8163 (tpp) REVERT: E 161 MET cc_start: 0.9413 (mmm) cc_final: 0.9179 (mmm) REVERT: E 162 MET cc_start: 0.9682 (ptt) cc_final: 0.8956 (ptp) REVERT: E 227 MET cc_start: 0.9326 (tpp) cc_final: 0.9025 (tpp) REVERT: F 32 GLU cc_start: 0.9206 (pt0) cc_final: 0.8918 (pm20) REVERT: G 135 LYS cc_start: 0.7407 (mmmt) cc_final: 0.7000 (tptp) REVERT: H 120 MET cc_start: 0.9003 (mmm) cc_final: 0.8627 (tpt) REVERT: H 133 ARG cc_start: 0.9456 (ptm-80) cc_final: 0.8944 (tmm-80) REVERT: H 134 GLN cc_start: 0.9395 (mt0) cc_final: 0.8947 (mt0) REVERT: H 161 MET cc_start: 0.9281 (mmm) cc_final: 0.8785 (mmm) REVERT: H 263 LYS cc_start: 0.9283 (ptmm) cc_final: 0.8901 (ptpp) REVERT: K 57 MET cc_start: 0.8815 (mmm) cc_final: 0.8497 (mmm) REVERT: K 111 GLN cc_start: 0.9368 (tt0) cc_final: 0.9138 (tt0) REVERT: K 134 GLN cc_start: 0.9300 (mt0) cc_final: 0.9085 (mm110) REVERT: K 161 MET cc_start: 0.9039 (mmm) cc_final: 0.8516 (mmm) REVERT: L 41 GLU cc_start: 0.9325 (mp0) cc_final: 0.9081 (mp0) REVERT: L 43 GLN cc_start: 0.9381 (OUTLIER) cc_final: 0.9143 (mp10) REVERT: M 139 GLU cc_start: 0.9573 (mt-10) cc_final: 0.9258 (pt0) REVERT: M 276 GLU cc_start: 0.8802 (tm-30) cc_final: 0.8599 (pp20) REVERT: M 387 TYR cc_start: 0.9362 (m-80) cc_final: 0.9088 (m-80) REVERT: N 120 MET cc_start: 0.9113 (tpp) cc_final: 0.8638 (tpt) REVERT: N 137 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9183 (mm-30) REVERT: N 161 MET cc_start: 0.9326 (mmm) cc_final: 0.8740 (mmm) REVERT: Q 120 MET cc_start: 0.8936 (tpp) cc_final: 0.8644 (tpp) REVERT: Q 161 MET cc_start: 0.9206 (mmm) cc_final: 0.8820 (mmm) REVERT: Q 263 LYS cc_start: 0.9282 (ptmm) cc_final: 0.9050 (ptmm) REVERT: T 120 MET cc_start: 0.8675 (mmt) cc_final: 0.8264 (mmp) REVERT: U 28 ASP cc_start: 0.9132 (m-30) cc_final: 0.8920 (t0) REVERT: U 32 GLU cc_start: 0.9455 (pt0) cc_final: 0.9122 (pm20) REVERT: V 139 GLU cc_start: 0.9298 (pt0) cc_final: 0.9032 (pp20) REVERT: V 185 GLU cc_start: 0.9205 (pp20) cc_final: 0.8962 (pp20) REVERT: V 218 GLU cc_start: 0.9334 (tt0) cc_final: 0.8817 (tt0) REVERT: V 353 GLU cc_start: 0.8997 (tp30) cc_final: 0.8297 (tp30) REVERT: V 357 ASN cc_start: 0.8819 (m110) cc_final: 0.8195 (m-40) REVERT: V 371 GLU cc_start: 0.8737 (mm-30) cc_final: 0.7757 (mp0) REVERT: W 89 GLN cc_start: 0.9155 (mt0) cc_final: 0.8808 (tp40) REVERT: Y 185 GLU cc_start: 0.9407 (pp20) cc_final: 0.9067 (pp20) REVERT: Z 111 GLN cc_start: 0.6912 (mp10) cc_final: 0.6589 (mp10) REVERT: Z 227 MET cc_start: 0.9268 (tpp) cc_final: 0.9024 (tpp) REVERT: b 190 MET cc_start: 0.9054 (ttp) cc_final: 0.8805 (ttm) REVERT: c 57 MET cc_start: 0.9271 (mtp) cc_final: 0.9057 (mtm) REVERT: c 86 ILE cc_start: 0.9817 (pt) cc_final: 0.9576 (mm) REVERT: c 111 GLN cc_start: 0.8991 (tm-30) cc_final: 0.8689 (tm-30) REVERT: c 134 GLN cc_start: 0.9088 (mt0) cc_final: 0.8705 (mt0) REVERT: c 161 MET cc_start: 0.9214 (mmm) cc_final: 0.8851 (mmm) REVERT: e 185 GLU cc_start: 0.9474 (pp20) cc_final: 0.9252 (pp20) REVERT: e 315 MET cc_start: 0.9096 (tmm) cc_final: 0.8882 (tmm) REVERT: f 63 GLN cc_start: 0.8840 (tm-30) cc_final: 0.8601 (tm-30) REVERT: f 89 GLN cc_start: 0.9582 (mt0) cc_final: 0.9223 (mt0) REVERT: f 107 LYS cc_start: 0.9384 (mttt) cc_final: 0.9106 (mptt) REVERT: f 120 MET cc_start: 0.9390 (mtm) cc_final: 0.8492 (mmm) REVERT: f 161 MET cc_start: 0.8965 (mmm) cc_final: 0.8672 (mmm) REVERT: f 263 LYS cc_start: 0.9556 (ptmm) cc_final: 0.9170 (ptmm) REVERT: i 60 GLU cc_start: 0.9530 (pm20) cc_final: 0.9242 (mp0) REVERT: i 134 GLN cc_start: 0.9142 (mm110) cc_final: 0.8459 (mm110) REVERT: i 137 GLU cc_start: 0.9486 (mt-10) cc_final: 0.8896 (mt-10) REVERT: i 161 MET cc_start: 0.9229 (mmm) cc_final: 0.8692 (mmm) REVERT: i 263 LYS cc_start: 0.9169 (ptmm) cc_final: 0.8760 (ptmm) REVERT: k 371 GLU cc_start: 0.8236 (mp0) cc_final: 0.7466 (mp0) REVERT: k 390 GLU cc_start: 0.8547 (pp20) cc_final: 0.8243 (pp20) REVERT: l 57 MET cc_start: 0.8719 (pmm) cc_final: 0.8400 (pmm) REVERT: l 107 LYS cc_start: 0.9435 (mppt) cc_final: 0.9014 (mppt) REVERT: l 161 MET cc_start: 0.9222 (mmm) cc_final: 0.8942 (mmm) REVERT: l 227 MET cc_start: 0.9301 (tpp) cc_final: 0.9061 (tpp) REVERT: l 263 LYS cc_start: 0.9345 (ptmm) cc_final: 0.9002 (ttpp) REVERT: m 32 GLU cc_start: 0.9484 (pt0) cc_final: 0.9104 (pm20) REVERT: m 41 GLU cc_start: 0.8976 (mp0) cc_final: 0.8752 (mp0) REVERT: n 139 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9377 (pt0) REVERT: n 182 GLU cc_start: 0.8974 (tt0) cc_final: 0.8632 (tt0) REVERT: n 185 GLU cc_start: 0.9458 (pt0) cc_final: 0.9187 (pp20) REVERT: n 218 GLU cc_start: 0.9330 (tt0) cc_final: 0.8643 (pt0) REVERT: n 315 MET cc_start: 0.9309 (tpp) cc_final: 0.9104 (tpp) REVERT: n 371 GLU cc_start: 0.8320 (mp0) cc_final: 0.7949 (mp0) REVERT: o 57 MET cc_start: 0.9001 (pmm) cc_final: 0.8724 (pmm) REVERT: o 80 LYS cc_start: 0.9603 (tptm) cc_final: 0.9055 (tttm) REVERT: o 120 MET cc_start: 0.9448 (tpp) cc_final: 0.8753 (tpp) REVERT: p 32 GLU cc_start: 0.9329 (pt0) cc_final: 0.8794 (pm20) REVERT: u 139 GLU cc_start: 0.9572 (mt-10) cc_final: 0.9267 (mt-10) REVERT: u 140 LEU cc_start: 0.9765 (OUTLIER) cc_final: 0.9491 (mm) REVERT: v 47 ASP cc_start: 0.9342 (m-30) cc_final: 0.9027 (t0) REVERT: v 54 THR cc_start: 0.9782 (m) cc_final: 0.9493 (p) REVERT: y 135 LYS cc_start: 0.7707 (mmmt) cc_final: 0.7407 (mmmt) REVERT: y 139 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9228 (mt-10) REVERT: y 143 GLU cc_start: 0.9460 (mm-30) cc_final: 0.9110 (mp0) REVERT: y 145 MET cc_start: 0.9416 (mmp) cc_final: 0.9034 (mmp) REVERT: z 22 ASP cc_start: 0.8133 (p0) cc_final: 0.7930 (p0) REVERT: z 63 GLN cc_start: 0.9410 (tp-100) cc_final: 0.9148 (tp-100) REVERT: z 80 LYS cc_start: 0.9736 (ttmm) cc_final: 0.9327 (ttpt) REVERT: z 111 GLN cc_start: 0.8820 (mt0) cc_final: 0.8568 (mp10) outliers start: 69 outliers final: 29 residues processed: 584 average time/residue: 0.5584 time to fit residues: 541.7584 Evaluate side-chains 510 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 479 time to evaluate : 5.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 190 MET Chi-restraints excluded: chain D residue 209 GLN Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain h residue 319 ILE Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain l residue 134 GLN Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 140 LEU Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain y residue 136 THR Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 619 optimal weight: 9.9990 chunk 416 optimal weight: 9.9990 chunk 263 optimal weight: 6.9990 chunk 107 optimal weight: 7.9990 chunk 658 optimal weight: 2.9990 chunk 166 optimal weight: 4.9990 chunk 27 optimal weight: 9.9990 chunk 339 optimal weight: 4.9990 chunk 246 optimal weight: 9.9990 chunk 458 optimal weight: 10.0000 chunk 191 optimal weight: 8.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 271 GLN Q 89 GLN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 45 GLN ** f 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 232 HIS i 111 GLN ** l 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2944 r_free = 0.2944 target = 0.040975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2493 r_free = 0.2493 target = 0.028970 restraints weight = 276360.165| |-----------------------------------------------------------------------------| r_work (start): 0.2455 rms_B_bonded: 3.97 r_work: 0.2316 rms_B_bonded: 4.17 restraints_weight: 0.5000 r_work (final): 0.2316 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8784 moved from start: 0.2903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 56894 Z= 0.309 Angle : 0.573 10.373 77036 Z= 0.296 Chirality : 0.043 0.185 8370 Planarity : 0.004 0.053 10228 Dihedral : 4.164 28.843 7996 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 7.85 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.89 % Favored : 98.10 % Rotamer: Outliers : 1.33 % Allowed : 10.45 % Favored : 88.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.10), residues: 7036 helix: 2.43 (0.16), residues: 1128 sheet: -0.14 (0.12), residues: 1888 loop : -0.19 (0.10), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 307 HIS 0.007 0.001 HIS T 55 PHE 0.024 0.001 PHE l 195 TYR 0.021 0.001 TYR z 29 ARG 0.014 0.000 ARG K 34 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 577 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 499 time to evaluate : 5.040 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 188 GLN cc_start: 0.9487 (mm-40) cc_final: 0.9183 (mm-40) REVERT: A 252 LYS cc_start: 0.9516 (ttpt) cc_final: 0.9231 (ttpt) REVERT: B 120 MET cc_start: 0.9313 (tpp) cc_final: 0.8699 (tpp) REVERT: B 161 MET cc_start: 0.9387 (mmm) cc_final: 0.8759 (mmm) REVERT: C 41 GLU cc_start: 0.9164 (mp0) cc_final: 0.8963 (mp0) REVERT: D 139 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8761 (tm-30) REVERT: D 143 GLU cc_start: 0.9586 (mm-30) cc_final: 0.9257 (mm-30) REVERT: D 147 ARG cc_start: 0.9661 (mtm110) cc_final: 0.9448 (ttp-110) REVERT: D 376 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9175 (tp) REVERT: E 89 GLN cc_start: 0.9114 (mt0) cc_final: 0.8861 (mt0) REVERT: E 112 MET cc_start: 0.8847 (tpp) cc_final: 0.8386 (tpp) REVERT: E 159 LYS cc_start: 0.9355 (mmmm) cc_final: 0.9027 (mmtm) REVERT: E 161 MET cc_start: 0.9406 (mmm) cc_final: 0.9112 (mmm) REVERT: E 162 MET cc_start: 0.9711 (ptt) cc_final: 0.9047 (ptp) REVERT: E 227 MET cc_start: 0.9361 (tpp) cc_final: 0.8968 (tpp) REVERT: H 120 MET cc_start: 0.8991 (mmm) cc_final: 0.8617 (tpt) REVERT: H 161 MET cc_start: 0.9277 (mmm) cc_final: 0.8796 (mmm) REVERT: H 263 LYS cc_start: 0.9339 (ptmm) cc_final: 0.9011 (ptmm) REVERT: K 111 GLN cc_start: 0.9370 (tt0) cc_final: 0.8702 (tt0) REVERT: K 134 GLN cc_start: 0.9286 (mt0) cc_final: 0.9032 (mm-40) REVERT: K 161 MET cc_start: 0.9149 (mmm) cc_final: 0.8597 (mmm) REVERT: M 139 GLU cc_start: 0.9580 (mt-10) cc_final: 0.9373 (mt-10) REVERT: M 276 GLU cc_start: 0.8849 (tm-30) cc_final: 0.8614 (pp20) REVERT: M 308 GLU cc_start: 0.8943 (mp0) cc_final: 0.8496 (mp0) REVERT: N 137 GLU cc_start: 0.9607 (mm-30) cc_final: 0.9221 (mm-30) REVERT: N 161 MET cc_start: 0.9378 (mmm) cc_final: 0.8798 (mmm) REVERT: P 145 MET cc_start: 0.9172 (ttm) cc_final: 0.8910 (ttm) REVERT: P 371 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.7785 (mp0) REVERT: Q 120 MET cc_start: 0.9063 (tpp) cc_final: 0.8743 (tpp) REVERT: Q 161 MET cc_start: 0.9250 (mmm) cc_final: 0.8919 (mmm) REVERT: R 41 GLU cc_start: 0.9351 (mp0) cc_final: 0.9111 (mp0) REVERT: S 315 MET cc_start: 0.9445 (tpp) cc_final: 0.8918 (tmm) REVERT: S 376 LEU cc_start: 0.9396 (OUTLIER) cc_final: 0.9123 (tt) REVERT: T 73 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8831 (pm20) REVERT: T 120 MET cc_start: 0.8831 (mmt) cc_final: 0.8407 (mmp) REVERT: T 137 GLU cc_start: 0.9136 (OUTLIER) cc_final: 0.8925 (mt-10) REVERT: T 162 MET cc_start: 0.9582 (ptt) cc_final: 0.9296 (ptt) REVERT: U 32 GLU cc_start: 0.9481 (pt0) cc_final: 0.9145 (pm20) REVERT: V 136 THR cc_start: 0.9456 (OUTLIER) cc_final: 0.9086 (t) REVERT: V 139 GLU cc_start: 0.9187 (pt0) cc_final: 0.8865 (pp20) REVERT: V 185 GLU cc_start: 0.9189 (pp20) cc_final: 0.8904 (pp20) REVERT: V 205 MET cc_start: 0.9586 (mmm) cc_final: 0.9278 (mmt) REVERT: V 218 GLU cc_start: 0.9370 (tt0) cc_final: 0.8912 (tt0) REVERT: V 353 GLU cc_start: 0.9029 (tp30) cc_final: 0.8348 (tp30) REVERT: V 357 ASN cc_start: 0.8775 (m110) cc_final: 0.8091 (m110) REVERT: V 371 GLU cc_start: 0.8940 (mm-30) cc_final: 0.7910 (mp0) REVERT: W 89 GLN cc_start: 0.9195 (mt0) cc_final: 0.8766 (tp40) REVERT: W 120 MET cc_start: 0.8876 (tpp) cc_final: 0.8196 (tpp) REVERT: W 150 GLN cc_start: 0.9506 (tp-100) cc_final: 0.9305 (tp-100) REVERT: Y 185 GLU cc_start: 0.9444 (pp20) cc_final: 0.9114 (pp20) REVERT: Y 218 GLU cc_start: 0.9163 (tt0) cc_final: 0.8444 (pt0) REVERT: Z 161 MET cc_start: 0.9393 (mmm) cc_final: 0.9184 (mmm) REVERT: b 190 MET cc_start: 0.9149 (ttp) cc_final: 0.8916 (ttm) REVERT: c 86 ILE cc_start: 0.9828 (pt) cc_final: 0.9563 (mm) REVERT: c 111 GLN cc_start: 0.8990 (tm-30) cc_final: 0.8612 (tm-30) REVERT: c 134 GLN cc_start: 0.9039 (mt0) cc_final: 0.8719 (mt0) REVERT: c 161 MET cc_start: 0.9289 (mmm) cc_final: 0.8908 (mmm) REVERT: e 315 MET cc_start: 0.9093 (tmm) cc_final: 0.8831 (tmm) REVERT: f 89 GLN cc_start: 0.9478 (mt0) cc_final: 0.9093 (mt0) REVERT: f 161 MET cc_start: 0.9173 (mmm) cc_final: 0.8686 (mmm) REVERT: f 263 LYS cc_start: 0.9569 (ptmm) cc_final: 0.9247 (ptmm) REVERT: h 205 MET cc_start: 0.9494 (mmm) cc_final: 0.9238 (mmp) REVERT: i 57 MET cc_start: 0.9040 (OUTLIER) cc_final: 0.8500 (mmm) REVERT: i 60 GLU cc_start: 0.9526 (pm20) cc_final: 0.9292 (mp0) REVERT: i 111 GLN cc_start: 0.9064 (OUTLIER) cc_final: 0.8569 (tm-30) REVERT: i 134 GLN cc_start: 0.9206 (mm110) cc_final: 0.8549 (mm110) REVERT: i 137 GLU cc_start: 0.9508 (mt-10) cc_final: 0.8914 (mt-10) REVERT: i 161 MET cc_start: 0.9283 (mmm) cc_final: 0.8751 (mmm) REVERT: i 263 LYS cc_start: 0.9272 (ptmm) cc_final: 0.8841 (ptmm) REVERT: k 371 GLU cc_start: 0.8417 (mp0) cc_final: 0.7616 (mp0) REVERT: k 390 GLU cc_start: 0.8510 (pp20) cc_final: 0.8171 (pp20) REVERT: l 57 MET cc_start: 0.8700 (pmm) cc_final: 0.8328 (pmm) REVERT: l 107 LYS cc_start: 0.9433 (mppt) cc_final: 0.9104 (mppt) REVERT: l 263 LYS cc_start: 0.9378 (ptmm) cc_final: 0.9078 (ttpp) REVERT: m 32 GLU cc_start: 0.9488 (pt0) cc_final: 0.9104 (pm20) REVERT: m 41 GLU cc_start: 0.8938 (mp0) cc_final: 0.8688 (mp0) REVERT: n 135 LYS cc_start: 0.8361 (mmmm) cc_final: 0.7875 (mmmm) REVERT: n 139 GLU cc_start: 0.9639 (mt-10) cc_final: 0.9393 (mp0) REVERT: n 185 GLU cc_start: 0.9467 (pt0) cc_final: 0.9209 (pp20) REVERT: n 353 GLU cc_start: 0.9470 (mm-30) cc_final: 0.9143 (mm-30) REVERT: n 374 ASN cc_start: 0.9157 (OUTLIER) cc_final: 0.8671 (m110) REVERT: n 390 GLU cc_start: 0.8343 (pm20) cc_final: 0.8009 (pm20) REVERT: o 57 MET cc_start: 0.9096 (pmm) cc_final: 0.8767 (pmm) REVERT: o 80 LYS cc_start: 0.9626 (tptm) cc_final: 0.9076 (tttm) REVERT: o 120 MET cc_start: 0.9501 (tpp) cc_final: 0.9015 (tpp) REVERT: o 161 MET cc_start: 0.9500 (mmm) cc_final: 0.9079 (mmm) REVERT: u 145 MET cc_start: 0.8242 (mmm) cc_final: 0.8037 (mmm) REVERT: v 47 ASP cc_start: 0.9363 (m-30) cc_final: 0.8935 (t0) REVERT: v 54 THR cc_start: 0.9779 (m) cc_final: 0.9488 (p) REVERT: v 71 ASP cc_start: 0.7989 (t0) cc_final: 0.7609 (t0) REVERT: y 139 GLU cc_start: 0.9524 (mt-10) cc_final: 0.9204 (mt-10) REVERT: y 143 GLU cc_start: 0.9483 (mm-30) cc_final: 0.9151 (mp0) REVERT: z 47 ASP cc_start: 0.8616 (t0) cc_final: 0.8226 (t0) REVERT: z 63 GLN cc_start: 0.9429 (tp-100) cc_final: 0.9141 (tp-100) REVERT: z 71 ASP cc_start: 0.8386 (t0) cc_final: 0.7781 (t0) outliers start: 78 outliers final: 37 residues processed: 559 average time/residue: 0.5406 time to fit residues: 506.6822 Evaluate side-chains 490 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 444 time to evaluate : 4.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 376 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain S residue 282 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain S residue 376 LEU Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain V residue 136 THR Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain h residue 319 ILE Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 MET Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain i residue 111 GLN Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 151 THR Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 21 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 99 VAL Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 584 optimal weight: 6.9990 chunk 659 optimal weight: 6.9990 chunk 205 optimal weight: 0.0980 chunk 417 optimal weight: 10.0000 chunk 687 optimal weight: 30.0000 chunk 198 optimal weight: 9.9990 chunk 602 optimal weight: 10.0000 chunk 32 optimal weight: 9.9990 chunk 512 optimal weight: 7.9990 chunk 353 optimal weight: 30.0000 chunk 445 optimal weight: 10.0000 overall best weight: 6.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 374 ASN ** B 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 134 GLN Q 63 GLN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 25 GLN i 111 GLN ** l 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2928 r_free = 0.2928 target = 0.040447 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2480 r_free = 0.2480 target = 0.028646 restraints weight = 278200.137| |-----------------------------------------------------------------------------| r_work (start): 0.2443 rms_B_bonded: 3.93 r_work: 0.2303 rms_B_bonded: 4.13 restraints_weight: 0.5000 r_work (final): 0.2303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8806 moved from start: 0.3234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 56894 Z= 0.343 Angle : 0.590 11.525 77036 Z= 0.303 Chirality : 0.043 0.229 8370 Planarity : 0.004 0.051 10228 Dihedral : 4.116 29.816 7996 Min Nonbonded Distance : 2.375 Molprobity Statistics. All-atom Clashscore : 8.21 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.95 % Favored : 98.04 % Rotamer: Outliers : 1.76 % Allowed : 11.30 % Favored : 86.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.10), residues: 7036 helix: 2.54 (0.16), residues: 1128 sheet: -0.17 (0.12), residues: 1880 loop : -0.07 (0.10), residues: 4028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP M 307 HIS 0.015 0.001 HIS c 55 PHE 0.023 0.001 PHE l 195 TYR 0.027 0.001 TYR A 387 ARG 0.007 0.000 ARG y 147 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 570 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 467 time to evaluate : 5.095 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 188 GLN cc_start: 0.9487 (mm-40) cc_final: 0.9071 (mm-40) REVERT: A 205 MET cc_start: 0.9582 (mmm) cc_final: 0.9324 (mmt) REVERT: A 252 LYS cc_start: 0.9510 (ttpt) cc_final: 0.9227 (ttpt) REVERT: A 277 THR cc_start: 0.9668 (OUTLIER) cc_final: 0.9278 (p) REVERT: B 107 LYS cc_start: 0.9420 (mptt) cc_final: 0.9188 (mmtt) REVERT: B 120 MET cc_start: 0.9385 (tpp) cc_final: 0.8785 (tpp) REVERT: B 161 MET cc_start: 0.9399 (mmm) cc_final: 0.9118 (mmm) REVERT: C 32 GLU cc_start: 0.9370 (pt0) cc_final: 0.8895 (pm20) REVERT: E 65 LEU cc_start: 0.9649 (OUTLIER) cc_final: 0.9347 (mp) REVERT: E 101 THR cc_start: 0.9433 (OUTLIER) cc_final: 0.9124 (p) REVERT: E 112 MET cc_start: 0.8881 (tpp) cc_final: 0.8394 (tpp) REVERT: E 159 LYS cc_start: 0.9331 (mmmm) cc_final: 0.9018 (mmtm) REVERT: E 161 MET cc_start: 0.9358 (mmm) cc_final: 0.8982 (mmm) REVERT: E 227 MET cc_start: 0.9393 (tpp) cc_final: 0.9011 (tpp) REVERT: G 135 LYS cc_start: 0.7513 (mmmt) cc_final: 0.7011 (tptp) REVERT: G 138 TYR cc_start: 0.9322 (t80) cc_final: 0.9080 (t80) REVERT: H 120 MET cc_start: 0.8984 (mmm) cc_final: 0.8564 (tpt) REVERT: H 134 GLN cc_start: 0.9432 (OUTLIER) cc_final: 0.9131 (mt0) REVERT: H 161 MET cc_start: 0.9339 (mmm) cc_final: 0.8850 (mmm) REVERT: H 263 LYS cc_start: 0.9364 (ptmm) cc_final: 0.9026 (ptmm) REVERT: K 111 GLN cc_start: 0.9323 (tt0) cc_final: 0.8608 (tt0) REVERT: K 134 GLN cc_start: 0.9289 (mt0) cc_final: 0.9052 (mm-40) REVERT: K 161 MET cc_start: 0.9176 (mmm) cc_final: 0.8614 (mmm) REVERT: L 43 GLN cc_start: 0.9381 (OUTLIER) cc_final: 0.9125 (mp10) REVERT: M 145 MET cc_start: 0.9465 (mtp) cc_final: 0.9161 (mtp) REVERT: M 276 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8698 (tm-30) REVERT: M 308 GLU cc_start: 0.8953 (mp0) cc_final: 0.8481 (mp0) REVERT: N 134 GLN cc_start: 0.9373 (mt0) cc_final: 0.9166 (mt0) REVERT: N 137 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9249 (mm-30) REVERT: N 161 MET cc_start: 0.9398 (mmm) cc_final: 0.8780 (mmm) REVERT: P 145 MET cc_start: 0.9147 (ttm) cc_final: 0.8641 (ttm) REVERT: P 188 GLN cc_start: 0.9452 (mm-40) cc_final: 0.9147 (mm-40) REVERT: P 371 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: Q 120 MET cc_start: 0.9133 (tpp) cc_final: 0.8777 (tpp) REVERT: Q 161 MET cc_start: 0.9274 (mmm) cc_final: 0.8914 (mmm) REVERT: Q 263 LYS cc_start: 0.9374 (OUTLIER) cc_final: 0.9042 (pttp) REVERT: R 41 GLU cc_start: 0.9321 (mp0) cc_final: 0.9016 (mp0) REVERT: S 315 MET cc_start: 0.9440 (tpp) cc_final: 0.8922 (tmm) REVERT: S 376 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9151 (tt) REVERT: T 73 GLU cc_start: 0.9065 (OUTLIER) cc_final: 0.8826 (pm20) REVERT: T 80 LYS cc_start: 0.9650 (tppt) cc_final: 0.9282 (ttpt) REVERT: T 120 MET cc_start: 0.8934 (mmm) cc_final: 0.8528 (mmp) REVERT: T 137 GLU cc_start: 0.9128 (OUTLIER) cc_final: 0.8914 (mt-10) REVERT: T 162 MET cc_start: 0.9600 (ptt) cc_final: 0.9331 (ptt) REVERT: U 32 GLU cc_start: 0.9501 (pt0) cc_final: 0.9157 (pm20) REVERT: V 185 GLU cc_start: 0.9213 (pp20) cc_final: 0.8949 (pp20) REVERT: V 218 GLU cc_start: 0.9372 (tt0) cc_final: 0.8954 (tt0) REVERT: V 353 GLU cc_start: 0.9057 (tp30) cc_final: 0.8399 (tp30) REVERT: V 357 ASN cc_start: 0.8779 (m110) cc_final: 0.8138 (m110) REVERT: V 371 GLU cc_start: 0.9015 (mm-30) cc_final: 0.7955 (mp0) REVERT: W 89 GLN cc_start: 0.9166 (mt0) cc_final: 0.8752 (tp40) REVERT: W 120 MET cc_start: 0.8925 (tpp) cc_final: 0.8368 (tpp) REVERT: W 150 GLN cc_start: 0.9506 (tp-100) cc_final: 0.9231 (tp-100) REVERT: W 161 MET cc_start: 0.9446 (mmm) cc_final: 0.8784 (mmm) REVERT: X 32 GLU cc_start: 0.9229 (pt0) cc_final: 0.8755 (pm20) REVERT: Y 185 GLU cc_start: 0.9453 (pp20) cc_final: 0.9129 (pp20) REVERT: Y 218 GLU cc_start: 0.9197 (tt0) cc_final: 0.8460 (pt0) REVERT: Y 276 GLU cc_start: 0.9251 (tt0) cc_final: 0.9028 (tm-30) REVERT: Z 120 MET cc_start: 0.8304 (tpp) cc_final: 0.8060 (tpp) REVERT: Z 161 MET cc_start: 0.9365 (mmm) cc_final: 0.9161 (mmm) REVERT: a 32 GLU cc_start: 0.9488 (pt0) cc_final: 0.8950 (pm20) REVERT: b 190 MET cc_start: 0.9216 (ttp) cc_final: 0.8980 (ttm) REVERT: c 57 MET cc_start: 0.9215 (mtm) cc_final: 0.8933 (mpp) REVERT: c 86 ILE cc_start: 0.9834 (pt) cc_final: 0.9556 (mm) REVERT: c 89 GLN cc_start: 0.9386 (mt0) cc_final: 0.9169 (mt0) REVERT: c 111 GLN cc_start: 0.9046 (tm-30) cc_final: 0.8661 (tm-30) REVERT: c 120 MET cc_start: 0.9268 (ttp) cc_final: 0.8949 (mtm) REVERT: c 134 GLN cc_start: 0.9026 (mt0) cc_final: 0.8708 (mt0) REVERT: c 161 MET cc_start: 0.9337 (mmm) cc_final: 0.8955 (mmm) REVERT: d 28 ASP cc_start: 0.9113 (p0) cc_final: 0.8724 (t0) REVERT: e 315 MET cc_start: 0.9102 (tmm) cc_final: 0.8864 (tmm) REVERT: f 63 GLN cc_start: 0.9109 (tm-30) cc_final: 0.8902 (tm-30) REVERT: f 89 GLN cc_start: 0.9510 (mt0) cc_final: 0.9102 (mt0) REVERT: f 161 MET cc_start: 0.9266 (mmm) cc_final: 0.8772 (mmm) REVERT: f 162 MET cc_start: 0.9416 (OUTLIER) cc_final: 0.9213 (ptp) REVERT: f 263 LYS cc_start: 0.9581 (ptmm) cc_final: 0.9247 (ptmm) REVERT: h 185 GLU cc_start: 0.9208 (tm-30) cc_final: 0.8822 (pp20) REVERT: h 188 GLN cc_start: 0.9261 (mt0) cc_final: 0.9015 (tt0) REVERT: h 205 MET cc_start: 0.9509 (mmm) cc_final: 0.9264 (mmp) REVERT: i 57 MET cc_start: 0.9129 (OUTLIER) cc_final: 0.8739 (mmm) REVERT: i 60 GLU cc_start: 0.9542 (pm20) cc_final: 0.9316 (mp0) REVERT: i 111 GLN cc_start: 0.9300 (OUTLIER) cc_final: 0.8865 (tp40) REVERT: i 134 GLN cc_start: 0.9241 (mm110) cc_final: 0.8584 (mm110) REVERT: i 137 GLU cc_start: 0.9522 (mt-10) cc_final: 0.8966 (mt-10) REVERT: i 161 MET cc_start: 0.9315 (mmm) cc_final: 0.8829 (mmm) REVERT: i 162 MET cc_start: 0.9504 (ptt) cc_final: 0.9252 (ptt) REVERT: i 263 LYS cc_start: 0.9310 (ptmm) cc_final: 0.9100 (ptmm) REVERT: l 57 MET cc_start: 0.8719 (pmm) cc_final: 0.8276 (pmm) REVERT: l 107 LYS cc_start: 0.9467 (mppt) cc_final: 0.9179 (mppt) REVERT: l 161 MET cc_start: 0.9388 (mmm) cc_final: 0.9039 (mmm) REVERT: l 227 MET cc_start: 0.9346 (tpp) cc_final: 0.9055 (tpt) REVERT: l 263 LYS cc_start: 0.9391 (ptmm) cc_final: 0.9023 (ttpp) REVERT: m 41 GLU cc_start: 0.8959 (mp0) cc_final: 0.8674 (mp0) REVERT: n 135 LYS cc_start: 0.8192 (mmmm) cc_final: 0.7827 (mmmm) REVERT: n 139 GLU cc_start: 0.9610 (mt-10) cc_final: 0.9351 (mt-10) REVERT: n 140 LEU cc_start: 0.9709 (OUTLIER) cc_final: 0.9491 (mm) REVERT: n 182 GLU cc_start: 0.9013 (tt0) cc_final: 0.8588 (tt0) REVERT: n 185 GLU cc_start: 0.9449 (pt0) cc_final: 0.9191 (pp20) REVERT: n 374 ASN cc_start: 0.9183 (OUTLIER) cc_final: 0.8525 (t0) REVERT: n 390 GLU cc_start: 0.8329 (pm20) cc_final: 0.8010 (pm20) REVERT: o 57 MET cc_start: 0.9085 (pmm) cc_final: 0.8673 (pmm) REVERT: o 80 LYS cc_start: 0.9635 (tptm) cc_final: 0.9076 (tttm) REVERT: o 120 MET cc_start: 0.9550 (tpp) cc_final: 0.9095 (tpp) REVERT: v 47 ASP cc_start: 0.9374 (m-30) cc_final: 0.9036 (t0) REVERT: v 54 THR cc_start: 0.9738 (m) cc_final: 0.9443 (p) REVERT: v 113 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7756 (ttt-90) REVERT: y 139 GLU cc_start: 0.9520 (mt-10) cc_final: 0.9236 (mt-10) REVERT: y 143 GLU cc_start: 0.9518 (mm-30) cc_final: 0.9129 (mp0) REVERT: z 47 ASP cc_start: 0.8585 (t0) cc_final: 0.8148 (t0) REVERT: z 63 GLN cc_start: 0.9437 (tp-100) cc_final: 0.9144 (tp-100) REVERT: z 71 ASP cc_start: 0.8238 (t0) cc_final: 0.7616 (t0) outliers start: 103 outliers final: 54 residues processed: 548 average time/residue: 0.5335 time to fit residues: 491.2971 Evaluate side-chains 504 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 434 time to evaluate : 4.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain H residue 134 GLN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 376 LEU Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 263 LYS Chi-restraints excluded: chain S residue 282 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain S residue 376 LEU Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 247 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 102 ASP Chi-restraints excluded: chain Y residue 190 MET Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain f residue 162 MET Chi-restraints excluded: chain h residue 228 MET Chi-restraints excluded: chain h residue 319 ILE Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 MET Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain i residue 111 GLN Chi-restraints excluded: chain k residue 319 ILE Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 162 MET Chi-restraints excluded: chain n residue 140 LEU Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 151 THR Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 35 TYR Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 99 VAL Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 389 optimal weight: 0.9980 chunk 459 optimal weight: 8.9990 chunk 357 optimal weight: 9.9990 chunk 384 optimal weight: 30.0000 chunk 49 optimal weight: 20.0000 chunk 90 optimal weight: 10.0000 chunk 543 optimal weight: 0.9990 chunk 188 optimal weight: 6.9990 chunk 95 optimal weight: 0.0060 chunk 360 optimal weight: 10.0000 chunk 293 optimal weight: 6.9990 overall best weight: 3.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 ASN H 134 GLN J 360 ASN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2948 r_free = 0.2948 target = 0.040881 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2504 r_free = 0.2504 target = 0.029056 restraints weight = 276397.487| |-----------------------------------------------------------------------------| r_work (start): 0.2465 rms_B_bonded: 3.91 r_work: 0.2324 rms_B_bonded: 4.13 restraints_weight: 0.5000 r_work (final): 0.2324 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.3409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 56894 Z= 0.209 Angle : 0.557 15.201 77036 Z= 0.287 Chirality : 0.043 0.200 8370 Planarity : 0.004 0.049 10228 Dihedral : 4.004 29.324 7996 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.93 % Favored : 98.05 % Rotamer: Outliers : 1.66 % Allowed : 11.85 % Favored : 86.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.10), residues: 7036 helix: 2.51 (0.16), residues: 1128 sheet: -0.08 (0.12), residues: 1840 loop : -0.07 (0.10), residues: 4068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP M 307 HIS 0.005 0.001 HIS K 67 PHE 0.024 0.001 PHE N 195 TYR 0.022 0.001 TYR A 387 ARG 0.008 0.000 ARG Y 142 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 574 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 477 time to evaluate : 4.988 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 MET cc_start: 0.9606 (mmm) cc_final: 0.9328 (mmt) REVERT: A 252 LYS cc_start: 0.9492 (ttpt) cc_final: 0.9202 (ttpt) REVERT: A 284 ASN cc_start: 0.8818 (m-40) cc_final: 0.8458 (t0) REVERT: B 80 LYS cc_start: 0.9764 (tppt) cc_final: 0.9437 (ttmt) REVERT: B 107 LYS cc_start: 0.9430 (mptt) cc_final: 0.9115 (mmtt) REVERT: B 120 MET cc_start: 0.9383 (tpp) cc_final: 0.8713 (tpp) REVERT: B 161 MET cc_start: 0.9355 (mmm) cc_final: 0.9105 (mmm) REVERT: C 32 GLU cc_start: 0.9354 (pt0) cc_final: 0.8848 (pm20) REVERT: E 65 LEU cc_start: 0.9632 (OUTLIER) cc_final: 0.9346 (mp) REVERT: E 101 THR cc_start: 0.9407 (OUTLIER) cc_final: 0.9080 (p) REVERT: E 112 MET cc_start: 0.8914 (tpp) cc_final: 0.8460 (tpp) REVERT: E 120 MET cc_start: 0.9499 (ttm) cc_final: 0.9088 (ttm) REVERT: E 159 LYS cc_start: 0.9243 (mmmm) cc_final: 0.8926 (mmtm) REVERT: E 161 MET cc_start: 0.9315 (mmm) cc_final: 0.8953 (mmm) REVERT: E 227 MET cc_start: 0.9380 (tpp) cc_final: 0.8939 (tpp) REVERT: G 135 LYS cc_start: 0.7543 (mmmt) cc_final: 0.7099 (tptp) REVERT: G 138 TYR cc_start: 0.9317 (t80) cc_final: 0.9045 (t80) REVERT: H 120 MET cc_start: 0.9067 (mmm) cc_final: 0.8647 (tpt) REVERT: H 161 MET cc_start: 0.9380 (mmm) cc_final: 0.8850 (mmm) REVERT: H 263 LYS cc_start: 0.9433 (ptmm) cc_final: 0.9077 (ptmm) REVERT: K 111 GLN cc_start: 0.9323 (tt0) cc_final: 0.9062 (tt0) REVERT: K 134 GLN cc_start: 0.9337 (mt0) cc_final: 0.9070 (mm-40) REVERT: K 161 MET cc_start: 0.9169 (mmm) cc_final: 0.8573 (mmm) REVERT: L 28 ASP cc_start: 0.9179 (p0) cc_final: 0.8784 (t0) REVERT: L 43 GLN cc_start: 0.9400 (OUTLIER) cc_final: 0.9188 (mp10) REVERT: M 143 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9375 (mm-30) REVERT: M 145 MET cc_start: 0.9502 (mtp) cc_final: 0.9113 (mtp) REVERT: M 276 GLU cc_start: 0.8918 (tm-30) cc_final: 0.8711 (tm-30) REVERT: N 134 GLN cc_start: 0.9387 (mt0) cc_final: 0.9177 (mt0) REVERT: N 137 GLU cc_start: 0.9617 (mm-30) cc_final: 0.9232 (mm-30) REVERT: N 161 MET cc_start: 0.9413 (mmm) cc_final: 0.8846 (mmm) REVERT: P 145 MET cc_start: 0.9175 (ttm) cc_final: 0.8677 (ttm) REVERT: P 188 GLN cc_start: 0.9440 (mm-40) cc_final: 0.9125 (mm-40) REVERT: P 371 GLU cc_start: 0.8444 (OUTLIER) cc_final: 0.7827 (mp0) REVERT: Q 120 MET cc_start: 0.9181 (tpp) cc_final: 0.8879 (tpp) REVERT: Q 161 MET cc_start: 0.9326 (mmm) cc_final: 0.9022 (mmm) REVERT: R 41 GLU cc_start: 0.9249 (mp0) cc_final: 0.8951 (mp0) REVERT: S 315 MET cc_start: 0.9416 (tpp) cc_final: 0.8929 (tmm) REVERT: S 376 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9125 (tt) REVERT: T 73 GLU cc_start: 0.9082 (OUTLIER) cc_final: 0.8851 (pm20) REVERT: T 120 MET cc_start: 0.9016 (mmm) cc_final: 0.8564 (mmp) REVERT: T 137 GLU cc_start: 0.9132 (OUTLIER) cc_final: 0.8919 (mt-10) REVERT: T 162 MET cc_start: 0.9590 (ptt) cc_final: 0.9331 (ptt) REVERT: U 32 GLU cc_start: 0.9500 (pt0) cc_final: 0.9217 (pm20) REVERT: V 139 GLU cc_start: 0.8820 (pp20) cc_final: 0.8583 (pp20) REVERT: V 185 GLU cc_start: 0.9211 (pp20) cc_final: 0.8949 (pp20) REVERT: V 218 GLU cc_start: 0.9366 (tt0) cc_final: 0.8961 (tt0) REVERT: V 353 GLU cc_start: 0.9008 (tp30) cc_final: 0.8313 (tp30) REVERT: V 357 ASN cc_start: 0.8754 (m110) cc_final: 0.8075 (m110) REVERT: V 371 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8072 (mp0) REVERT: W 89 GLN cc_start: 0.9149 (mt0) cc_final: 0.8732 (tp40) REVERT: W 120 MET cc_start: 0.8978 (tpp) cc_final: 0.8416 (tpp) REVERT: W 150 GLN cc_start: 0.9500 (tp-100) cc_final: 0.9212 (tp-100) REVERT: W 161 MET cc_start: 0.9495 (mmm) cc_final: 0.9076 (mmm) REVERT: Y 185 GLU cc_start: 0.9449 (pp20) cc_final: 0.9208 (pp20) REVERT: Y 205 MET cc_start: 0.9554 (mmt) cc_final: 0.9318 (mmm) REVERT: Y 218 GLU cc_start: 0.9181 (tt0) cc_final: 0.8452 (pt0) REVERT: Y 276 GLU cc_start: 0.9223 (tt0) cc_final: 0.9008 (tm-30) REVERT: Z 227 MET cc_start: 0.9322 (tpp) cc_final: 0.9048 (tpp) REVERT: a 32 GLU cc_start: 0.9472 (pt0) cc_final: 0.8922 (pm20) REVERT: b 138 TYR cc_start: 0.9415 (t80) cc_final: 0.9197 (t80) REVERT: b 190 MET cc_start: 0.9175 (ttp) cc_final: 0.8946 (ttm) REVERT: c 57 MET cc_start: 0.9223 (mtm) cc_final: 0.9015 (mpp) REVERT: c 80 LYS cc_start: 0.9440 (tptm) cc_final: 0.9006 (tttm) REVERT: c 86 ILE cc_start: 0.9834 (pt) cc_final: 0.9543 (mm) REVERT: c 111 GLN cc_start: 0.9037 (tm-30) cc_final: 0.8644 (tm-30) REVERT: c 120 MET cc_start: 0.9303 (ttp) cc_final: 0.8949 (mtm) REVERT: c 134 GLN cc_start: 0.9021 (mt0) cc_final: 0.8735 (mt0) REVERT: c 161 MET cc_start: 0.9381 (mmm) cc_final: 0.8953 (mmm) REVERT: d 28 ASP cc_start: 0.9070 (p0) cc_final: 0.8709 (t0) REVERT: e 143 GLU cc_start: 0.9636 (tp30) cc_final: 0.9415 (tp30) REVERT: e 315 MET cc_start: 0.9068 (tmm) cc_final: 0.8737 (tmm) REVERT: f 63 GLN cc_start: 0.9073 (tm-30) cc_final: 0.8833 (tm-30) REVERT: f 89 GLN cc_start: 0.9438 (mt0) cc_final: 0.9149 (mt0) REVERT: f 161 MET cc_start: 0.9259 (mmm) cc_final: 0.8732 (mmm) REVERT: f 263 LYS cc_start: 0.9579 (ptmm) cc_final: 0.9265 (ptmm) REVERT: h 146 LEU cc_start: 0.9292 (mm) cc_final: 0.8900 (mm) REVERT: h 185 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8852 (pp20) REVERT: h 188 GLN cc_start: 0.9237 (mt0) cc_final: 0.9006 (tt0) REVERT: i 57 MET cc_start: 0.9167 (OUTLIER) cc_final: 0.8822 (mmm) REVERT: i 60 GLU cc_start: 0.9544 (pm20) cc_final: 0.9327 (mp0) REVERT: i 131 GLN cc_start: 0.9114 (tm-30) cc_final: 0.8824 (pp30) REVERT: i 134 GLN cc_start: 0.9269 (mm110) cc_final: 0.8559 (mm110) REVERT: i 137 GLU cc_start: 0.9519 (mt-10) cc_final: 0.8960 (mt-10) REVERT: i 263 LYS cc_start: 0.9326 (ptmm) cc_final: 0.9101 (ptmm) REVERT: l 57 MET cc_start: 0.8636 (pmm) cc_final: 0.8376 (pmm) REVERT: l 107 LYS cc_start: 0.9454 (mppt) cc_final: 0.9185 (mppt) REVERT: l 161 MET cc_start: 0.9405 (mmm) cc_final: 0.9038 (mmm) REVERT: l 263 LYS cc_start: 0.9390 (ptmm) cc_final: 0.8994 (ttpp) REVERT: m 41 GLU cc_start: 0.8934 (mp0) cc_final: 0.8657 (mp0) REVERT: n 135 LYS cc_start: 0.8412 (mmmm) cc_final: 0.8012 (mmmm) REVERT: n 139 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9314 (mt-10) REVERT: n 140 LEU cc_start: 0.9711 (OUTLIER) cc_final: 0.9488 (mm) REVERT: n 182 GLU cc_start: 0.8971 (tt0) cc_final: 0.8516 (tt0) REVERT: n 185 GLU cc_start: 0.9442 (pt0) cc_final: 0.9183 (pp20) REVERT: n 205 MET cc_start: 0.9546 (mmm) cc_final: 0.8308 (mmm) REVERT: n 218 GLU cc_start: 0.9119 (tt0) cc_final: 0.8473 (pt0) REVERT: n 371 GLU cc_start: 0.8496 (mp0) cc_final: 0.8132 (mp0) REVERT: n 374 ASN cc_start: 0.9126 (OUTLIER) cc_final: 0.8477 (t0) REVERT: n 390 GLU cc_start: 0.8342 (pm20) cc_final: 0.8026 (pm20) REVERT: o 57 MET cc_start: 0.9063 (pmm) cc_final: 0.8651 (pmm) REVERT: o 80 LYS cc_start: 0.9636 (tptm) cc_final: 0.9119 (tttm) REVERT: o 120 MET cc_start: 0.9557 (tpp) cc_final: 0.9114 (tpp) REVERT: o 263 LYS cc_start: 0.9365 (ttmt) cc_final: 0.8983 (ttpp) REVERT: v 47 ASP cc_start: 0.9366 (m-30) cc_final: 0.9022 (t0) REVERT: v 54 THR cc_start: 0.9750 (m) cc_final: 0.9477 (p) REVERT: y 139 GLU cc_start: 0.9537 (mt-10) cc_final: 0.9256 (mt-10) REVERT: y 143 GLU cc_start: 0.9550 (mm-30) cc_final: 0.9165 (mp0) REVERT: z 30 ASP cc_start: 0.8666 (t0) cc_final: 0.8426 (t0) REVERT: z 33 ILE cc_start: 0.9460 (mm) cc_final: 0.9236 (tp) REVERT: z 71 ASP cc_start: 0.8111 (t0) cc_final: 0.7746 (t0) outliers start: 97 outliers final: 61 residues processed: 555 average time/residue: 0.5343 time to fit residues: 498.7584 Evaluate side-chains 513 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 442 time to evaluate : 5.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 315 MET Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 376 LEU Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain S residue 282 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain S residue 376 LEU Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain V residue 136 THR Chi-restraints excluded: chain V residue 282 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 102 ASP Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain c residue 102 ASP Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 231 CYS Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain h residue 231 CYS Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 MET Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain k residue 136 THR Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 247 VAL Chi-restraints excluded: chain n residue 140 LEU Chi-restraints excluded: chain n residue 315 MET Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 35 TYR Chi-restraints excluded: chain v residue 44 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain y residue 136 THR Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 208 optimal weight: 3.9990 chunk 81 optimal weight: 2.9990 chunk 556 optimal weight: 9.9990 chunk 580 optimal weight: 20.0000 chunk 191 optimal weight: 6.9990 chunk 153 optimal weight: 9.9990 chunk 350 optimal weight: 9.9990 chunk 221 optimal weight: 7.9990 chunk 142 optimal weight: 0.5980 chunk 277 optimal weight: 7.9990 chunk 397 optimal weight: 10.0000 overall best weight: 4.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 134 GLN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 83 HIS Z 134 GLN f 89 GLN ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 111 GLN ** l 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2939 r_free = 0.2939 target = 0.040585 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2495 r_free = 0.2495 target = 0.028835 restraints weight = 277631.476| |-----------------------------------------------------------------------------| r_work (start): 0.2457 rms_B_bonded: 3.91 r_work: 0.2316 rms_B_bonded: 4.10 restraints_weight: 0.5000 r_work (final): 0.2316 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8807 moved from start: 0.3580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 56894 Z= 0.263 Angle : 0.574 13.493 77036 Z= 0.295 Chirality : 0.043 0.211 8370 Planarity : 0.004 0.047 10228 Dihedral : 3.961 28.957 7996 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 7.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 1.66 % Allowed : 12.31 % Favored : 86.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.10), residues: 7036 helix: 2.43 (0.16), residues: 1124 sheet: -0.12 (0.12), residues: 1860 loop : 0.00 (0.10), residues: 4052 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP e 301 HIS 0.004 0.001 HIS K 67 PHE 0.022 0.001 PHE N 195 TYR 0.025 0.001 TYR v 64 ARG 0.009 0.000 ARG u 147 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 554 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 457 time to evaluate : 5.148 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8571 (mmmt) cc_final: 0.8191 (tptp) REVERT: A 188 GLN cc_start: 0.9474 (tp-100) cc_final: 0.9059 (tp-100) REVERT: A 205 MET cc_start: 0.9619 (mmm) cc_final: 0.9382 (mmt) REVERT: A 252 LYS cc_start: 0.9500 (ttpt) cc_final: 0.9211 (ttpt) REVERT: A 277 THR cc_start: 0.9667 (OUTLIER) cc_final: 0.9289 (p) REVERT: A 284 ASN cc_start: 0.8841 (m-40) cc_final: 0.8502 (t0) REVERT: B 120 MET cc_start: 0.9385 (tpp) cc_final: 0.8784 (tpp) REVERT: B 161 MET cc_start: 0.9341 (mmm) cc_final: 0.9032 (mmm) REVERT: C 32 GLU cc_start: 0.9368 (pt0) cc_final: 0.8875 (pm20) REVERT: E 65 LEU cc_start: 0.9605 (OUTLIER) cc_final: 0.9316 (mp) REVERT: E 101 THR cc_start: 0.9384 (OUTLIER) cc_final: 0.9069 (p) REVERT: E 112 MET cc_start: 0.8924 (tpp) cc_final: 0.8465 (tpp) REVERT: E 159 LYS cc_start: 0.9238 (mmmm) cc_final: 0.8925 (mmtm) REVERT: E 161 MET cc_start: 0.9297 (mmm) cc_final: 0.8928 (mmm) REVERT: E 227 MET cc_start: 0.9396 (tpp) cc_final: 0.8963 (tpp) REVERT: G 135 LYS cc_start: 0.7524 (mmmt) cc_final: 0.7034 (tptp) REVERT: H 120 MET cc_start: 0.9095 (mmm) cc_final: 0.8697 (tpt) REVERT: H 161 MET cc_start: 0.9372 (mmm) cc_final: 0.8813 (mmm) REVERT: H 263 LYS cc_start: 0.9460 (ptmm) cc_final: 0.9126 (ptmm) REVERT: K 111 GLN cc_start: 0.9275 (tt0) cc_final: 0.9016 (tt0) REVERT: K 134 GLN cc_start: 0.9346 (mt0) cc_final: 0.9084 (mm-40) REVERT: K 161 MET cc_start: 0.9170 (mmm) cc_final: 0.8617 (mmm) REVERT: L 28 ASP cc_start: 0.9129 (p0) cc_final: 0.8723 (t0) REVERT: L 43 GLN cc_start: 0.9429 (OUTLIER) cc_final: 0.9194 (mp10) REVERT: M 139 GLU cc_start: 0.9555 (mt-10) cc_final: 0.9297 (pt0) REVERT: M 145 MET cc_start: 0.9473 (mtp) cc_final: 0.9097 (mtp) REVERT: M 276 GLU cc_start: 0.8981 (tm-30) cc_final: 0.8740 (tm-30) REVERT: M 308 GLU cc_start: 0.8924 (mp0) cc_final: 0.8401 (mp0) REVERT: N 120 MET cc_start: 0.9428 (OUTLIER) cc_final: 0.8961 (tpt) REVERT: N 134 GLN cc_start: 0.9399 (mt0) cc_final: 0.9187 (mt0) REVERT: N 137 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9257 (mm-30) REVERT: N 161 MET cc_start: 0.9415 (mmm) cc_final: 0.8865 (mmm) REVERT: P 145 MET cc_start: 0.9177 (ttm) cc_final: 0.8706 (ttm) REVERT: P 188 GLN cc_start: 0.9424 (mm-40) cc_final: 0.9083 (mm-40) REVERT: P 205 MET cc_start: 0.9671 (mmm) cc_final: 0.9355 (mmm) REVERT: P 371 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.7897 (mp0) REVERT: Q 120 MET cc_start: 0.9221 (tpp) cc_final: 0.8896 (tpp) REVERT: Q 131 GLN cc_start: 0.9750 (tp40) cc_final: 0.9453 (mm-40) REVERT: Q 161 MET cc_start: 0.9318 (mmm) cc_final: 0.9026 (mmm) REVERT: R 41 GLU cc_start: 0.9221 (mp0) cc_final: 0.8919 (mp0) REVERT: S 145 MET cc_start: 0.9338 (ttt) cc_final: 0.8950 (tpp) REVERT: S 315 MET cc_start: 0.9418 (tpp) cc_final: 0.8944 (tmm) REVERT: S 376 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9135 (tt) REVERT: T 73 GLU cc_start: 0.9100 (OUTLIER) cc_final: 0.8875 (pm20) REVERT: T 80 LYS cc_start: 0.9626 (tppt) cc_final: 0.9415 (tppp) REVERT: T 111 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8790 (mm-40) REVERT: T 120 MET cc_start: 0.9091 (mmm) cc_final: 0.8644 (mmp) REVERT: T 137 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8910 (mt-10) REVERT: T 162 MET cc_start: 0.9582 (ptt) cc_final: 0.9337 (ptt) REVERT: U 32 GLU cc_start: 0.9542 (pt0) cc_final: 0.9177 (pm20) REVERT: V 185 GLU cc_start: 0.9235 (pp20) cc_final: 0.8969 (pp20) REVERT: V 218 GLU cc_start: 0.9344 (tt0) cc_final: 0.8957 (tt0) REVERT: V 353 GLU cc_start: 0.9004 (tp30) cc_final: 0.8206 (tp30) REVERT: V 357 ASN cc_start: 0.8768 (m110) cc_final: 0.8099 (m110) REVERT: V 371 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8152 (mp0) REVERT: W 89 GLN cc_start: 0.9119 (mt0) cc_final: 0.8857 (tp40) REVERT: W 120 MET cc_start: 0.8947 (tpp) cc_final: 0.8397 (tpp) REVERT: W 150 GLN cc_start: 0.9523 (tp-100) cc_final: 0.9225 (tp-100) REVERT: W 161 MET cc_start: 0.9549 (mmm) cc_final: 0.9175 (mmm) REVERT: Y 139 GLU cc_start: 0.9728 (mt-10) cc_final: 0.9503 (pt0) REVERT: Y 185 GLU cc_start: 0.9448 (pp20) cc_final: 0.9213 (pp20) REVERT: Y 218 GLU cc_start: 0.9234 (tt0) cc_final: 0.8509 (pt0) REVERT: Y 276 GLU cc_start: 0.9222 (tt0) cc_final: 0.9001 (tm-30) REVERT: a 32 GLU cc_start: 0.9452 (pt0) cc_final: 0.8862 (pm20) REVERT: b 138 TYR cc_start: 0.9418 (t80) cc_final: 0.9151 (t80) REVERT: b 190 MET cc_start: 0.9204 (ttp) cc_final: 0.8937 (ttm) REVERT: c 80 LYS cc_start: 0.9449 (tptm) cc_final: 0.9010 (tttm) REVERT: c 86 ILE cc_start: 0.9834 (pt) cc_final: 0.9511 (mm) REVERT: c 89 GLN cc_start: 0.9424 (mt0) cc_final: 0.9150 (mp10) REVERT: c 111 GLN cc_start: 0.9068 (tm-30) cc_final: 0.8657 (tm-30) REVERT: c 120 MET cc_start: 0.9310 (ttp) cc_final: 0.8977 (mtm) REVERT: c 134 GLN cc_start: 0.9038 (mt0) cc_final: 0.8755 (mt0) REVERT: c 161 MET cc_start: 0.9402 (mmm) cc_final: 0.8966 (mmm) REVERT: d 28 ASP cc_start: 0.9037 (p0) cc_final: 0.8709 (t0) REVERT: e 143 GLU cc_start: 0.9649 (tp30) cc_final: 0.9439 (tp30) REVERT: e 188 GLN cc_start: 0.9294 (mm-40) cc_final: 0.9076 (mm110) REVERT: e 315 MET cc_start: 0.9095 (tmm) cc_final: 0.8780 (tmm) REVERT: f 63 GLN cc_start: 0.9063 (tm-30) cc_final: 0.8825 (tm-30) REVERT: f 89 GLN cc_start: 0.9453 (mt0) cc_final: 0.9038 (mt0) REVERT: f 161 MET cc_start: 0.9226 (mmm) cc_final: 0.8741 (mmm) REVERT: f 263 LYS cc_start: 0.9586 (ptmm) cc_final: 0.9234 (ptmm) REVERT: h 146 LEU cc_start: 0.9319 (mm) cc_final: 0.9099 (mm) REVERT: h 188 GLN cc_start: 0.9219 (mt0) cc_final: 0.8989 (tt0) REVERT: i 57 MET cc_start: 0.9216 (OUTLIER) cc_final: 0.9008 (mmm) REVERT: i 60 GLU cc_start: 0.9556 (pm20) cc_final: 0.9344 (mp0) REVERT: i 131 GLN cc_start: 0.9123 (tm-30) cc_final: 0.8862 (pp30) REVERT: i 134 GLN cc_start: 0.9289 (mm110) cc_final: 0.8573 (mm110) REVERT: i 137 GLU cc_start: 0.9517 (mt-10) cc_final: 0.8966 (mt-10) REVERT: i 161 MET cc_start: 0.9332 (mmm) cc_final: 0.8879 (mmm) REVERT: i 162 MET cc_start: 0.9503 (ptt) cc_final: 0.9261 (ptt) REVERT: i 263 LYS cc_start: 0.9293 (ptmm) cc_final: 0.9003 (ptmm) REVERT: l 57 MET cc_start: 0.8650 (pmm) cc_final: 0.8386 (pmm) REVERT: l 107 LYS cc_start: 0.9456 (mppt) cc_final: 0.9221 (mppt) REVERT: l 161 MET cc_start: 0.9371 (mmm) cc_final: 0.9033 (mmm) REVERT: l 227 MET cc_start: 0.9358 (tpp) cc_final: 0.9080 (tpt) REVERT: l 263 LYS cc_start: 0.9411 (ptmm) cc_final: 0.9012 (ttpp) REVERT: m 41 GLU cc_start: 0.8912 (mp0) cc_final: 0.8634 (mp0) REVERT: n 135 LYS cc_start: 0.8444 (mmmm) cc_final: 0.8060 (mmmm) REVERT: n 139 GLU cc_start: 0.9599 (mt-10) cc_final: 0.9282 (mt-10) REVERT: n 140 LEU cc_start: 0.9723 (OUTLIER) cc_final: 0.9504 (mm) REVERT: n 182 GLU cc_start: 0.8987 (tt0) cc_final: 0.8528 (tt0) REVERT: n 185 GLU cc_start: 0.9437 (pt0) cc_final: 0.9180 (pp20) REVERT: n 205 MET cc_start: 0.9558 (mmm) cc_final: 0.8487 (mmm) REVERT: n 371 GLU cc_start: 0.8501 (mp0) cc_final: 0.7884 (mp0) REVERT: n 374 ASN cc_start: 0.9151 (OUTLIER) cc_final: 0.8559 (t0) REVERT: n 390 GLU cc_start: 0.8341 (pm20) cc_final: 0.8037 (pm20) REVERT: o 57 MET cc_start: 0.9101 (pmm) cc_final: 0.8672 (pmm) REVERT: o 120 MET cc_start: 0.9517 (tpp) cc_final: 0.9017 (tpp) REVERT: o 161 MET cc_start: 0.9445 (mmm) cc_final: 0.9115 (mmm) REVERT: o 263 LYS cc_start: 0.9356 (ttmt) cc_final: 0.8982 (ttpp) REVERT: p 32 GLU cc_start: 0.9422 (pt0) cc_final: 0.9032 (pm20) REVERT: v 47 ASP cc_start: 0.9358 (m-30) cc_final: 0.9005 (t0) REVERT: v 54 THR cc_start: 0.9740 (m) cc_final: 0.9449 (p) REVERT: v 71 ASP cc_start: 0.7890 (t0) cc_final: 0.7679 (t0) REVERT: y 139 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9298 (mt-10) REVERT: y 143 GLU cc_start: 0.9568 (mm-30) cc_final: 0.9151 (mp0) REVERT: y 145 MET cc_start: 0.9555 (mtp) cc_final: 0.9118 (ttp) REVERT: z 30 ASP cc_start: 0.8596 (t0) cc_final: 0.8264 (t0) REVERT: z 33 ILE cc_start: 0.9444 (mm) cc_final: 0.9183 (tp) outliers start: 97 outliers final: 68 residues processed: 537 average time/residue: 0.5373 time to fit residues: 486.6490 Evaluate side-chains 509 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 428 time to evaluate : 5.019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 231 CYS Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 376 LEU Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain S residue 282 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain S residue 376 LEU Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 111 GLN Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 247 VAL Chi-restraints excluded: chain V residue 136 THR Chi-restraints excluded: chain V residue 282 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 102 ASP Chi-restraints excluded: chain Y residue 190 MET Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 57 MET Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain Z residue 195 PHE Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain c residue 102 ASP Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 231 CYS Chi-restraints excluded: chain e residue 319 ILE Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain h residue 231 CYS Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 57 MET Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 247 VAL Chi-restraints excluded: chain n residue 140 LEU Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 35 TYR Chi-restraints excluded: chain v residue 44 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain y residue 136 THR Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 236 optimal weight: 0.5980 chunk 448 optimal weight: 8.9990 chunk 447 optimal weight: 6.9990 chunk 168 optimal weight: 2.9990 chunk 76 optimal weight: 7.9990 chunk 141 optimal weight: 0.0370 chunk 551 optimal weight: 8.9990 chunk 138 optimal weight: 3.9990 chunk 22 optimal weight: 20.0000 chunk 84 optimal weight: 0.9980 chunk 519 optimal weight: 6.9990 overall best weight: 1.7262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 134 GLN Q 172 ASN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 45 GLN ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2961 r_free = 0.2961 target = 0.041236 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2520 r_free = 0.2520 target = 0.029435 restraints weight = 274557.855| |-----------------------------------------------------------------------------| r_work (start): 0.2483 rms_B_bonded: 3.95 r_work: 0.2343 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.2343 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.3727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 56894 Z= 0.165 Angle : 0.562 14.525 77036 Z= 0.286 Chirality : 0.043 0.212 8370 Planarity : 0.004 0.047 10228 Dihedral : 3.844 28.457 7996 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 1.54 % Allowed : 12.67 % Favored : 85.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.53 (0.10), residues: 7036 helix: 2.45 (0.16), residues: 1116 sheet: -0.05 (0.12), residues: 1928 loop : 0.04 (0.10), residues: 3992 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP P 301 HIS 0.004 0.001 HIS K 67 PHE 0.022 0.001 PHE N 195 TYR 0.035 0.001 TYR A 387 ARG 0.007 0.000 ARG y 142 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 558 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 468 time to evaluate : 5.080 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8427 (mmmt) cc_final: 0.8078 (tptp) REVERT: A 185 GLU cc_start: 0.8997 (mp0) cc_final: 0.8707 (mp0) REVERT: A 188 GLN cc_start: 0.9448 (tp-100) cc_final: 0.9014 (tp-100) REVERT: A 205 MET cc_start: 0.9625 (mmm) cc_final: 0.9374 (mmt) REVERT: A 252 LYS cc_start: 0.9493 (ttpt) cc_final: 0.9188 (ttpt) REVERT: A 277 THR cc_start: 0.9665 (OUTLIER) cc_final: 0.9298 (p) REVERT: A 284 ASN cc_start: 0.8713 (m-40) cc_final: 0.8426 (t0) REVERT: B 120 MET cc_start: 0.9365 (tpp) cc_final: 0.9077 (tpp) REVERT: B 161 MET cc_start: 0.9326 (mmm) cc_final: 0.9032 (mmm) REVERT: C 32 GLU cc_start: 0.9374 (pt0) cc_final: 0.8851 (pm20) REVERT: E 65 LEU cc_start: 0.9631 (OUTLIER) cc_final: 0.9256 (mt) REVERT: E 101 THR cc_start: 0.9345 (OUTLIER) cc_final: 0.8805 (p) REVERT: E 112 MET cc_start: 0.8955 (tpp) cc_final: 0.8571 (tpp) REVERT: E 159 LYS cc_start: 0.9221 (mmmm) cc_final: 0.8919 (mmtm) REVERT: E 161 MET cc_start: 0.9289 (mmm) cc_final: 0.8901 (mmm) REVERT: E 227 MET cc_start: 0.9393 (tpp) cc_final: 0.8917 (tpp) REVERT: G 135 LYS cc_start: 0.7651 (mmmt) cc_final: 0.7198 (tptp) REVERT: H 120 MET cc_start: 0.9179 (mmm) cc_final: 0.8851 (tpt) REVERT: H 161 MET cc_start: 0.9363 (mmm) cc_final: 0.8824 (mmm) REVERT: H 263 LYS cc_start: 0.9470 (ptmm) cc_final: 0.9149 (ptmm) REVERT: K 111 GLN cc_start: 0.9295 (tt0) cc_final: 0.9061 (tt0) REVERT: K 134 GLN cc_start: 0.9344 (mt0) cc_final: 0.9073 (mm-40) REVERT: K 161 MET cc_start: 0.9158 (mmm) cc_final: 0.8571 (mmm) REVERT: L 28 ASP cc_start: 0.9103 (p0) cc_final: 0.8690 (t0) REVERT: L 43 GLN cc_start: 0.9411 (OUTLIER) cc_final: 0.9158 (mp10) REVERT: M 135 LYS cc_start: 0.8907 (mmmt) cc_final: 0.8277 (tppt) REVERT: M 139 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9154 (pt0) REVERT: M 145 MET cc_start: 0.9456 (mtp) cc_final: 0.9047 (mtp) REVERT: M 276 GLU cc_start: 0.8990 (tm-30) cc_final: 0.8771 (tm-30) REVERT: N 63 GLN cc_start: 0.8739 (pm20) cc_final: 0.8024 (pm20) REVERT: N 120 MET cc_start: 0.9432 (OUTLIER) cc_final: 0.8924 (tpt) REVERT: N 134 GLN cc_start: 0.9416 (mt0) cc_final: 0.9192 (mt0) REVERT: N 137 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9403 (mm-30) REVERT: N 159 LYS cc_start: 0.9343 (mmmm) cc_final: 0.8894 (mmtm) REVERT: N 161 MET cc_start: 0.9423 (mmm) cc_final: 0.8851 (mmm) REVERT: P 145 MET cc_start: 0.9162 (ttm) cc_final: 0.8720 (ttm) REVERT: P 188 GLN cc_start: 0.9421 (mm-40) cc_final: 0.9110 (mm-40) REVERT: P 371 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7946 (mp0) REVERT: Q 57 MET cc_start: 0.9138 (mmm) cc_final: 0.8740 (tpp) REVERT: Q 120 MET cc_start: 0.9244 (tpp) cc_final: 0.8907 (tpp) REVERT: Q 134 GLN cc_start: 0.9149 (pp30) cc_final: 0.8904 (mt0) REVERT: Q 161 MET cc_start: 0.9337 (mmm) cc_final: 0.9082 (mmm) REVERT: S 315 MET cc_start: 0.9421 (tpp) cc_final: 0.8969 (tmm) REVERT: T 73 GLU cc_start: 0.9079 (OUTLIER) cc_final: 0.8855 (pm20) REVERT: U 32 GLU cc_start: 0.9502 (pt0) cc_final: 0.9177 (pm20) REVERT: V 185 GLU cc_start: 0.9220 (pp20) cc_final: 0.8954 (pp20) REVERT: V 218 GLU cc_start: 0.9326 (tt0) cc_final: 0.8981 (tt0) REVERT: V 353 GLU cc_start: 0.8973 (tp30) cc_final: 0.8169 (tp30) REVERT: V 357 ASN cc_start: 0.8729 (m110) cc_final: 0.8009 (m-40) REVERT: V 371 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8161 (mp0) REVERT: W 57 MET cc_start: 0.9608 (mmm) cc_final: 0.9104 (mmm) REVERT: W 89 GLN cc_start: 0.9119 (mt0) cc_final: 0.8682 (tp40) REVERT: W 120 MET cc_start: 0.8972 (tpp) cc_final: 0.8438 (tpp) REVERT: W 131 GLN cc_start: 0.8578 (pm20) cc_final: 0.8304 (mp10) REVERT: W 150 GLN cc_start: 0.9503 (tp-100) cc_final: 0.9171 (tp-100) REVERT: W 161 MET cc_start: 0.9508 (mmm) cc_final: 0.9302 (mmm) REVERT: W 162 MET cc_start: 0.9443 (ptt) cc_final: 0.9031 (ptp) REVERT: X 32 GLU cc_start: 0.9247 (pt0) cc_final: 0.8879 (pm20) REVERT: Y 185 GLU cc_start: 0.9413 (pp20) cc_final: 0.9100 (pp20) REVERT: Z 161 MET cc_start: 0.9131 (mmm) cc_final: 0.8679 (mmm) REVERT: Z 227 MET cc_start: 0.9299 (tpp) cc_final: 0.9011 (tpp) REVERT: a 32 GLU cc_start: 0.9333 (pt0) cc_final: 0.8799 (pm20) REVERT: b 190 MET cc_start: 0.9155 (ttp) cc_final: 0.8911 (ttm) REVERT: c 80 LYS cc_start: 0.9479 (tptm) cc_final: 0.9045 (tttm) REVERT: c 89 GLN cc_start: 0.9427 (mt0) cc_final: 0.9177 (mp10) REVERT: c 111 GLN cc_start: 0.9066 (tm-30) cc_final: 0.8665 (tm-30) REVERT: c 120 MET cc_start: 0.9333 (ttp) cc_final: 0.8984 (mtm) REVERT: c 161 MET cc_start: 0.9368 (mmm) cc_final: 0.8861 (mmm) REVERT: d 28 ASP cc_start: 0.8962 (p0) cc_final: 0.8651 (t0) REVERT: e 139 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9367 (pt0) REVERT: e 143 GLU cc_start: 0.9651 (tp30) cc_final: 0.9435 (tp30) REVERT: e 188 GLN cc_start: 0.9307 (mm-40) cc_final: 0.9101 (mm110) REVERT: e 315 MET cc_start: 0.9068 (tmm) cc_final: 0.8747 (tmm) REVERT: f 63 GLN cc_start: 0.9075 (tm-30) cc_final: 0.8785 (tm-30) REVERT: f 89 GLN cc_start: 0.9439 (mt0) cc_final: 0.9011 (mt0) REVERT: f 120 MET cc_start: 0.9119 (ttm) cc_final: 0.8278 (mpp) REVERT: f 161 MET cc_start: 0.9147 (mmm) cc_final: 0.8631 (mmm) REVERT: f 263 LYS cc_start: 0.9586 (ptmm) cc_final: 0.9304 (ptmm) REVERT: h 146 LEU cc_start: 0.9288 (mm) cc_final: 0.8998 (mm) REVERT: h 147 ARG cc_start: 0.9317 (ttp80) cc_final: 0.8593 (ptt90) REVERT: h 185 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8913 (pp20) REVERT: h 188 GLN cc_start: 0.9209 (mt0) cc_final: 0.8765 (tt0) REVERT: i 60 GLU cc_start: 0.9565 (pm20) cc_final: 0.9265 (mp0) REVERT: i 131 GLN cc_start: 0.9124 (tm-30) cc_final: 0.8858 (pp30) REVERT: i 134 GLN cc_start: 0.9290 (mm110) cc_final: 0.8571 (mm110) REVERT: i 137 GLU cc_start: 0.9506 (mt-10) cc_final: 0.8955 (mt-10) REVERT: i 161 MET cc_start: 0.9356 (mmm) cc_final: 0.8901 (mmm) REVERT: i 162 MET cc_start: 0.9524 (ptt) cc_final: 0.9183 (ptt) REVERT: i 263 LYS cc_start: 0.9290 (ptmm) cc_final: 0.8995 (ptmm) REVERT: k 218 GLU cc_start: 0.9182 (tt0) cc_final: 0.8777 (pt0) REVERT: l 57 MET cc_start: 0.8576 (pmm) cc_final: 0.8297 (pmm) REVERT: l 107 LYS cc_start: 0.9460 (mppt) cc_final: 0.9233 (mppt) REVERT: l 123 LEU cc_start: 0.9450 (tt) cc_final: 0.9241 (tp) REVERT: l 161 MET cc_start: 0.9372 (mmm) cc_final: 0.9022 (mmm) REVERT: l 263 LYS cc_start: 0.9433 (ptmm) cc_final: 0.9096 (ttpp) REVERT: m 41 GLU cc_start: 0.8841 (mp0) cc_final: 0.8533 (mp0) REVERT: n 135 LYS cc_start: 0.8395 (mmmm) cc_final: 0.8076 (mmmm) REVERT: n 139 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9264 (mt-10) REVERT: n 146 LEU cc_start: 0.9322 (mm) cc_final: 0.9013 (mm) REVERT: n 182 GLU cc_start: 0.8948 (tt0) cc_final: 0.8461 (tt0) REVERT: n 185 GLU cc_start: 0.9423 (pt0) cc_final: 0.9144 (pp20) REVERT: n 205 MET cc_start: 0.9558 (mmm) cc_final: 0.8535 (mmm) REVERT: n 371 GLU cc_start: 0.8572 (mp0) cc_final: 0.8150 (mp0) REVERT: n 374 ASN cc_start: 0.9090 (OUTLIER) cc_final: 0.8597 (t0) REVERT: n 390 GLU cc_start: 0.8351 (pm20) cc_final: 0.8031 (pm20) REVERT: o 57 MET cc_start: 0.9066 (pmm) cc_final: 0.8655 (pmm) REVERT: o 120 MET cc_start: 0.9518 (tpp) cc_final: 0.9022 (tpp) REVERT: o 161 MET cc_start: 0.9384 (mmm) cc_final: 0.9039 (mmm) REVERT: o 263 LYS cc_start: 0.9349 (ttmt) cc_final: 0.8940 (ttpp) REVERT: p 32 GLU cc_start: 0.9410 (pt0) cc_final: 0.9059 (pm20) REVERT: u 139 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9258 (tp30) REVERT: v 47 ASP cc_start: 0.9332 (m-30) cc_final: 0.8985 (t0) REVERT: v 54 THR cc_start: 0.9742 (m) cc_final: 0.9442 (p) REVERT: v 117 ASN cc_start: 0.9388 (t0) cc_final: 0.9002 (m110) REVERT: y 135 LYS cc_start: 0.8600 (mmmt) cc_final: 0.8254 (mmmt) REVERT: y 139 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9250 (mt-10) REVERT: y 140 LEU cc_start: 0.9800 (mm) cc_final: 0.9475 (mm) REVERT: y 143 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9142 (mp0) REVERT: z 30 ASP cc_start: 0.8609 (t0) cc_final: 0.8222 (t0) REVERT: z 33 ILE cc_start: 0.9399 (mm) cc_final: 0.9121 (tp) REVERT: z 120 MET cc_start: 0.8333 (tpp) cc_final: 0.7966 (tpp) outliers start: 90 outliers final: 66 residues processed: 544 average time/residue: 0.5405 time to fit residues: 495.2539 Evaluate side-chains 519 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 445 time to evaluate : 6.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 231 CYS Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 231 CYS Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 231 CYS Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 247 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 110 LEU Chi-restraints excluded: chain Y residue 190 MET Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 57 MET Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain Z residue 195 PHE Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain c residue 195 PHE Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 231 CYS Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 247 VAL Chi-restraints excluded: chain n residue 275 ILE Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 146 LEU Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 35 TYR Chi-restraints excluded: chain v residue 44 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 152 optimal weight: 0.6980 chunk 274 optimal weight: 5.9990 chunk 415 optimal weight: 20.0000 chunk 136 optimal weight: 4.9990 chunk 251 optimal weight: 10.0000 chunk 588 optimal weight: 0.6980 chunk 25 optimal weight: 9.9990 chunk 139 optimal weight: 20.0000 chunk 313 optimal weight: 2.9990 chunk 614 optimal weight: 9.9990 chunk 234 optimal weight: 9.9990 overall best weight: 3.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 374 ASN ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 201 ASN ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 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 = 0.2953 r_free = 0.2953 target = 0.040943 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2511 r_free = 0.2511 target = 0.029229 restraints weight = 277001.384| |-----------------------------------------------------------------------------| r_work (start): 0.2476 rms_B_bonded: 3.95 r_work: 0.2335 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.2335 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8803 moved from start: 0.3824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 56894 Z= 0.210 Angle : 0.582 13.786 77036 Z= 0.295 Chirality : 0.043 0.198 8370 Planarity : 0.004 0.047 10228 Dihedral : 3.820 28.323 7996 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.45 % Allowed : 13.30 % Favored : 85.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.10), residues: 7036 helix: 2.41 (0.16), residues: 1116 sheet: -0.04 (0.12), residues: 1932 loop : 0.09 (0.10), residues: 3988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP e 301 HIS 0.004 0.001 HIS K 67 PHE 0.020 0.001 PHE N 195 TYR 0.027 0.001 TYR A 387 ARG 0.011 0.000 ARG b 147 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 453 time to evaluate : 5.112 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8503 (mmmt) cc_final: 0.8135 (tptp) REVERT: A 185 GLU cc_start: 0.8996 (mp0) cc_final: 0.8716 (mp0) REVERT: A 188 GLN cc_start: 0.9451 (tp-100) cc_final: 0.9185 (tp40) REVERT: A 205 MET cc_start: 0.9647 (mmm) cc_final: 0.9384 (mmt) REVERT: A 252 LYS cc_start: 0.9502 (ttpt) cc_final: 0.9195 (ttpt) REVERT: A 277 THR cc_start: 0.9651 (OUTLIER) cc_final: 0.9285 (p) REVERT: A 284 ASN cc_start: 0.8772 (m-40) cc_final: 0.8530 (t0) REVERT: B 120 MET cc_start: 0.9377 (tpp) cc_final: 0.8766 (tpt) REVERT: B 161 MET cc_start: 0.9325 (mmm) cc_final: 0.9027 (mmm) REVERT: C 32 GLU cc_start: 0.9401 (pt0) cc_final: 0.8884 (pm20) REVERT: D 145 MET cc_start: 0.9343 (mmm) cc_final: 0.8988 (mmp) REVERT: D 205 MET cc_start: 0.9657 (mmm) cc_final: 0.8602 (mmm) REVERT: E 65 LEU cc_start: 0.9623 (OUTLIER) cc_final: 0.9256 (mt) REVERT: E 101 THR cc_start: 0.9369 (OUTLIER) cc_final: 0.8835 (p) REVERT: E 112 MET cc_start: 0.8951 (tpp) cc_final: 0.8570 (tpp) REVERT: E 159 LYS cc_start: 0.9230 (mmmm) cc_final: 0.8940 (mmtm) REVERT: E 161 MET cc_start: 0.9274 (mmm) cc_final: 0.8880 (mmm) REVERT: E 227 MET cc_start: 0.9390 (tpp) cc_final: 0.8926 (tpp) REVERT: G 135 LYS cc_start: 0.7736 (mmmt) cc_final: 0.7175 (tptp) REVERT: H 120 MET cc_start: 0.9160 (mmm) cc_final: 0.8809 (tpt) REVERT: H 161 MET cc_start: 0.9359 (mmm) cc_final: 0.8815 (mmm) REVERT: H 263 LYS cc_start: 0.9435 (ptmm) cc_final: 0.9126 (ptmm) REVERT: K 111 GLN cc_start: 0.9303 (tt0) cc_final: 0.9049 (tt0) REVERT: K 134 GLN cc_start: 0.9331 (mt0) cc_final: 0.9078 (mm-40) REVERT: K 161 MET cc_start: 0.9166 (mmm) cc_final: 0.8706 (mmm) REVERT: L 28 ASP cc_start: 0.9104 (p0) cc_final: 0.8689 (t0) REVERT: L 43 GLN cc_start: 0.9420 (OUTLIER) cc_final: 0.9210 (mm-40) REVERT: M 135 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8232 (tppt) REVERT: M 139 GLU cc_start: 0.9573 (mt-10) cc_final: 0.9203 (pt0) REVERT: M 145 MET cc_start: 0.9457 (mtp) cc_final: 0.9178 (mtp) REVERT: M 276 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8754 (tm-30) REVERT: N 120 MET cc_start: 0.9455 (OUTLIER) cc_final: 0.8957 (tpt) REVERT: N 134 GLN cc_start: 0.9420 (mt0) cc_final: 0.9191 (mt0) REVERT: N 137 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9395 (mm-30) REVERT: N 159 LYS cc_start: 0.9353 (mmmm) cc_final: 0.8900 (mmtm) REVERT: N 161 MET cc_start: 0.9416 (mmm) cc_final: 0.8849 (mmm) REVERT: P 145 MET cc_start: 0.9179 (ttm) cc_final: 0.8955 (ttm) REVERT: P 188 GLN cc_start: 0.9423 (mm-40) cc_final: 0.9115 (mm-40) REVERT: P 371 GLU cc_start: 0.8521 (OUTLIER) cc_final: 0.7975 (mp0) REVERT: Q 57 MET cc_start: 0.9191 (mmm) cc_final: 0.8827 (tpp) REVERT: Q 120 MET cc_start: 0.9296 (tpp) cc_final: 0.8950 (tpp) REVERT: Q 134 GLN cc_start: 0.9084 (pp30) cc_final: 0.8759 (pp30) REVERT: Q 161 MET cc_start: 0.9321 (mmm) cc_final: 0.9073 (mmm) REVERT: S 205 MET cc_start: 0.9724 (mmm) cc_final: 0.8375 (mmm) REVERT: S 315 MET cc_start: 0.9423 (tpp) cc_final: 0.8983 (tmm) REVERT: S 374 ASN cc_start: 0.9165 (m-40) cc_final: 0.8637 (t0) REVERT: T 73 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8838 (pm20) REVERT: T 80 LYS cc_start: 0.9611 (tppt) cc_final: 0.9370 (tppp) REVERT: T 89 GLN cc_start: 0.8761 (mt0) cc_final: 0.8536 (mt0) REVERT: T 111 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8894 (mm-40) REVERT: U 32 GLU cc_start: 0.9486 (pt0) cc_final: 0.9171 (pm20) REVERT: V 185 GLU cc_start: 0.9246 (pp20) cc_final: 0.8974 (pp20) REVERT: V 218 GLU cc_start: 0.9328 (tt0) cc_final: 0.9085 (tt0) REVERT: V 353 GLU cc_start: 0.8975 (tp30) cc_final: 0.8196 (tp30) REVERT: V 357 ASN cc_start: 0.8740 (m110) cc_final: 0.8052 (m110) REVERT: V 371 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8181 (mp0) REVERT: W 89 GLN cc_start: 0.9088 (mt0) cc_final: 0.8821 (tp40) REVERT: W 120 MET cc_start: 0.8932 (tpp) cc_final: 0.8428 (tpp) REVERT: W 131 GLN cc_start: 0.8618 (pm20) cc_final: 0.8332 (mp10) REVERT: W 150 GLN cc_start: 0.9512 (tp-100) cc_final: 0.9236 (tp-100) REVERT: W 161 MET cc_start: 0.9504 (mmm) cc_final: 0.9284 (mmm) REVERT: Y 185 GLU cc_start: 0.9411 (pp20) cc_final: 0.9099 (pp20) REVERT: Z 161 MET cc_start: 0.9129 (mmm) cc_final: 0.8546 (mmm) REVERT: a 32 GLU cc_start: 0.9378 (pt0) cc_final: 0.8886 (pm20) REVERT: b 138 TYR cc_start: 0.9374 (t80) cc_final: 0.9145 (t80) REVERT: c 80 LYS cc_start: 0.9488 (tptm) cc_final: 0.9070 (tttm) REVERT: c 89 GLN cc_start: 0.9406 (mt0) cc_final: 0.9150 (mp10) REVERT: c 111 GLN cc_start: 0.9062 (tm-30) cc_final: 0.8646 (tm-30) REVERT: c 120 MET cc_start: 0.9329 (ttp) cc_final: 0.8965 (mtm) REVERT: c 134 GLN cc_start: 0.9011 (mt0) cc_final: 0.8738 (mt0) REVERT: c 161 MET cc_start: 0.9371 (mmm) cc_final: 0.8922 (mmm) REVERT: d 28 ASP cc_start: 0.8975 (p0) cc_final: 0.8681 (t0) REVERT: e 139 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9329 (pt0) REVERT: e 143 GLU cc_start: 0.9652 (tp30) cc_final: 0.9432 (tp30) REVERT: e 188 GLN cc_start: 0.9311 (mm-40) cc_final: 0.9085 (mm110) REVERT: e 315 MET cc_start: 0.9064 (tmm) cc_final: 0.8728 (tmm) REVERT: f 63 GLN cc_start: 0.9082 (tm-30) cc_final: 0.8785 (tm-30) REVERT: f 120 MET cc_start: 0.9183 (ttm) cc_final: 0.8417 (mmm) REVERT: f 161 MET cc_start: 0.9164 (mmm) cc_final: 0.8638 (mmm) REVERT: f 263 LYS cc_start: 0.9596 (ptmm) cc_final: 0.9254 (ptmm) REVERT: h 146 LEU cc_start: 0.9310 (mm) cc_final: 0.9058 (mm) REVERT: h 185 GLU cc_start: 0.9171 (tm-30) cc_final: 0.8852 (pp20) REVERT: h 188 GLN cc_start: 0.9226 (mt0) cc_final: 0.8781 (tt0) REVERT: i 57 MET cc_start: 0.9084 (mmm) cc_final: 0.8833 (mmm) REVERT: i 60 GLU cc_start: 0.9591 (pm20) cc_final: 0.9324 (mp0) REVERT: i 131 GLN cc_start: 0.9130 (tm-30) cc_final: 0.8864 (pp30) REVERT: i 134 GLN cc_start: 0.9273 (mm110) cc_final: 0.8543 (mm110) REVERT: i 137 GLU cc_start: 0.9515 (mt-10) cc_final: 0.8974 (mt-10) REVERT: i 161 MET cc_start: 0.9359 (mmm) cc_final: 0.8901 (mmm) REVERT: i 162 MET cc_start: 0.9539 (ptt) cc_final: 0.9211 (ptt) REVERT: i 263 LYS cc_start: 0.9289 (ptmm) cc_final: 0.8992 (ptmm) REVERT: k 218 GLU cc_start: 0.9183 (tt0) cc_final: 0.8750 (pt0) REVERT: l 57 MET cc_start: 0.8596 (pmm) cc_final: 0.8298 (pmm) REVERT: l 107 LYS cc_start: 0.9458 (mppt) cc_final: 0.9231 (mppt) REVERT: l 123 LEU cc_start: 0.9446 (tt) cc_final: 0.9237 (tp) REVERT: l 161 MET cc_start: 0.9360 (mmm) cc_final: 0.9110 (mmp) REVERT: l 263 LYS cc_start: 0.9431 (ptmm) cc_final: 0.9090 (ttpp) REVERT: m 41 GLU cc_start: 0.8872 (mp0) cc_final: 0.8558 (mp0) REVERT: n 135 LYS cc_start: 0.8401 (mmmm) cc_final: 0.8062 (mmmm) REVERT: n 139 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9261 (mt-10) REVERT: n 182 GLU cc_start: 0.8964 (tt0) cc_final: 0.8484 (tt0) REVERT: n 185 GLU cc_start: 0.9430 (pt0) cc_final: 0.9153 (pp20) REVERT: n 205 MET cc_start: 0.9569 (mmm) cc_final: 0.8491 (mmm) REVERT: n 371 GLU cc_start: 0.8593 (mp0) cc_final: 0.7902 (mp0) REVERT: n 374 ASN cc_start: 0.9099 (OUTLIER) cc_final: 0.8615 (t0) REVERT: n 390 GLU cc_start: 0.8338 (pm20) cc_final: 0.8019 (pm20) REVERT: o 57 MET cc_start: 0.9040 (pmm) cc_final: 0.8644 (pmm) REVERT: o 80 LYS cc_start: 0.9609 (tptm) cc_final: 0.9140 (tttm) REVERT: o 120 MET cc_start: 0.9510 (tpp) cc_final: 0.9013 (tpp) REVERT: o 161 MET cc_start: 0.9408 (mmm) cc_final: 0.9091 (mmm) REVERT: o 263 LYS cc_start: 0.9346 (ttmt) cc_final: 0.8929 (ttpp) REVERT: p 32 GLU cc_start: 0.9411 (pt0) cc_final: 0.9053 (pm20) REVERT: u 139 GLU cc_start: 0.9550 (mt-10) cc_final: 0.9264 (tp30) REVERT: u 142 ARG cc_start: 0.9617 (mmm160) cc_final: 0.9397 (mmm160) REVERT: v 47 ASP cc_start: 0.9327 (m-30) cc_final: 0.8984 (t0) REVERT: v 54 THR cc_start: 0.9728 (m) cc_final: 0.9414 (p) REVERT: v 117 ASN cc_start: 0.9373 (t0) cc_final: 0.8981 (m110) REVERT: y 135 LYS cc_start: 0.8577 (mmmt) cc_final: 0.8227 (mmmt) REVERT: y 139 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9245 (mt-10) REVERT: y 140 LEU cc_start: 0.9819 (mm) cc_final: 0.9515 (mm) REVERT: y 143 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9136 (mp0) REVERT: z 30 ASP cc_start: 0.8542 (t0) cc_final: 0.8184 (t0) outliers start: 85 outliers final: 70 residues processed: 524 average time/residue: 0.5412 time to fit residues: 478.7980 Evaluate side-chains 521 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 442 time to evaluate : 5.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 231 CYS Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 231 CYS Chi-restraints excluded: chain M residue 275 ILE Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 231 CYS Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 111 GLN Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 247 VAL Chi-restraints excluded: chain V residue 282 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain Y residue 190 MET Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 57 MET Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain Z residue 195 PHE Chi-restraints excluded: chain b residue 231 CYS Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 231 CYS Chi-restraints excluded: chain e residue 319 ILE Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain h residue 228 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain k residue 231 CYS Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 247 VAL Chi-restraints excluded: chain n residue 275 ILE Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 146 LEU Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 35 TYR Chi-restraints excluded: chain v residue 44 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain y residue 146 LEU Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 242 optimal weight: 9.9990 chunk 146 optimal weight: 0.0270 chunk 338 optimal weight: 9.9990 chunk 278 optimal weight: 9.9990 chunk 344 optimal weight: 0.9990 chunk 502 optimal weight: 8.9990 chunk 143 optimal weight: 10.0000 chunk 426 optimal weight: 3.9990 chunk 181 optimal weight: 7.9990 chunk 264 optimal weight: 4.9990 chunk 198 optimal weight: 3.9990 overall best weight: 2.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2956 r_free = 0.2956 target = 0.041056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2516 r_free = 0.2516 target = 0.029366 restraints weight = 276882.576| |-----------------------------------------------------------------------------| r_work (start): 0.2482 rms_B_bonded: 3.91 r_work: 0.2341 rms_B_bonded: 4.12 restraints_weight: 0.5000 r_work (final): 0.2341 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8798 moved from start: 0.3935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 56894 Z= 0.199 Angle : 0.586 14.393 77036 Z= 0.296 Chirality : 0.043 0.210 8370 Planarity : 0.004 0.047 10228 Dihedral : 3.794 28.982 7996 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.40 % Allowed : 13.37 % Favored : 85.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.10), residues: 7036 helix: 2.39 (0.16), residues: 1116 sheet: -0.03 (0.12), residues: 1856 loop : 0.09 (0.10), residues: 4064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP e 301 HIS 0.004 0.001 HIS K 67 PHE 0.019 0.001 PHE N 195 TYR 0.025 0.001 TYR A 387 ARG 0.009 0.000 ARG y 147 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 529 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 447 time to evaluate : 5.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 145 MET cc_start: 0.9252 (ttt) cc_final: 0.9028 (mtp) REVERT: A 185 GLU cc_start: 0.8990 (mp0) cc_final: 0.8702 (mp0) REVERT: A 188 GLN cc_start: 0.9443 (tp-100) cc_final: 0.9182 (tp40) REVERT: A 205 MET cc_start: 0.9643 (mmm) cc_final: 0.9377 (mmt) REVERT: A 252 LYS cc_start: 0.9498 (ttpt) cc_final: 0.9187 (ttpt) REVERT: A 277 THR cc_start: 0.9637 (OUTLIER) cc_final: 0.9277 (p) REVERT: A 284 ASN cc_start: 0.8748 (m-40) cc_final: 0.8505 (t0) REVERT: B 120 MET cc_start: 0.9379 (tpp) cc_final: 0.8766 (tpt) REVERT: B 161 MET cc_start: 0.9329 (mmm) cc_final: 0.9032 (mmm) REVERT: C 32 GLU cc_start: 0.9402 (pt0) cc_final: 0.8882 (pm20) REVERT: D 145 MET cc_start: 0.9275 (mmm) cc_final: 0.8894 (mmp) REVERT: D 205 MET cc_start: 0.9644 (mmm) cc_final: 0.8614 (mmm) REVERT: E 65 LEU cc_start: 0.9619 (OUTLIER) cc_final: 0.9241 (mt) REVERT: E 101 THR cc_start: 0.9354 (OUTLIER) cc_final: 0.8809 (p) REVERT: E 112 MET cc_start: 0.8941 (tpp) cc_final: 0.8569 (tpp) REVERT: E 159 LYS cc_start: 0.9208 (mmmm) cc_final: 0.8927 (mmtm) REVERT: E 161 MET cc_start: 0.9249 (mmm) cc_final: 0.8879 (mmm) REVERT: E 227 MET cc_start: 0.9389 (tpp) cc_final: 0.8915 (tpp) REVERT: G 135 LYS cc_start: 0.7776 (mmmt) cc_final: 0.7190 (tptp) REVERT: H 120 MET cc_start: 0.9135 (mmm) cc_final: 0.8786 (tpt) REVERT: H 161 MET cc_start: 0.9361 (mmm) cc_final: 0.8804 (mmm) REVERT: H 263 LYS cc_start: 0.9460 (ptmm) cc_final: 0.9196 (ptmm) REVERT: K 111 GLN cc_start: 0.9297 (tt0) cc_final: 0.9042 (tt0) REVERT: K 134 GLN cc_start: 0.9338 (mt0) cc_final: 0.9088 (mm-40) REVERT: K 161 MET cc_start: 0.9159 (mmm) cc_final: 0.8687 (mmm) REVERT: K 263 LYS cc_start: 0.9387 (ptmm) cc_final: 0.9088 (ttpp) REVERT: L 28 ASP cc_start: 0.9151 (p0) cc_final: 0.8725 (t0) REVERT: L 43 GLN cc_start: 0.9435 (OUTLIER) cc_final: 0.9232 (mm-40) REVERT: M 139 GLU cc_start: 0.9587 (mt-10) cc_final: 0.9317 (pt0) REVERT: M 145 MET cc_start: 0.9455 (mtp) cc_final: 0.9185 (mtp) REVERT: M 276 GLU cc_start: 0.8998 (tm-30) cc_final: 0.8753 (tm-30) REVERT: M 371 GLU cc_start: 0.9126 (mm-30) cc_final: 0.8847 (mm-30) REVERT: N 120 MET cc_start: 0.9465 (OUTLIER) cc_final: 0.8988 (tpt) REVERT: N 134 GLN cc_start: 0.9420 (mt0) cc_final: 0.9186 (mt0) REVERT: N 137 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9402 (mm-30) REVERT: N 159 LYS cc_start: 0.9368 (mmmm) cc_final: 0.8940 (mmtm) REVERT: N 161 MET cc_start: 0.9441 (mmm) cc_final: 0.8855 (mmm) REVERT: P 145 MET cc_start: 0.9178 (ttm) cc_final: 0.8957 (ttm) REVERT: P 188 GLN cc_start: 0.9412 (mm-40) cc_final: 0.9114 (mm-40) REVERT: P 371 GLU cc_start: 0.8515 (OUTLIER) cc_final: 0.7966 (mp0) REVERT: Q 57 MET cc_start: 0.9173 (mmm) cc_final: 0.8838 (tpp) REVERT: Q 120 MET cc_start: 0.9306 (tpp) cc_final: 0.8940 (tpp) REVERT: Q 134 GLN cc_start: 0.9106 (pp30) cc_final: 0.8795 (pp30) REVERT: Q 161 MET cc_start: 0.9322 (mmm) cc_final: 0.9076 (mmm) REVERT: S 188 GLN cc_start: 0.9318 (tp40) cc_final: 0.8994 (mm-40) REVERT: S 205 MET cc_start: 0.9736 (mmm) cc_final: 0.8461 (mmm) REVERT: S 374 ASN cc_start: 0.9052 (m-40) cc_final: 0.8691 (t0) REVERT: T 73 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.8834 (pm20) REVERT: T 89 GLN cc_start: 0.8761 (mt0) cc_final: 0.8535 (mt0) REVERT: T 111 GLN cc_start: 0.9176 (OUTLIER) cc_final: 0.8943 (mm-40) REVERT: T 120 MET cc_start: 0.9086 (mmm) cc_final: 0.8599 (tpt) REVERT: T 162 MET cc_start: 0.9309 (ptt) cc_final: 0.9105 (ptm) REVERT: U 32 GLU cc_start: 0.9492 (pt0) cc_final: 0.9162 (pm20) REVERT: V 185 GLU cc_start: 0.9251 (pp20) cc_final: 0.8975 (pp20) REVERT: V 218 GLU cc_start: 0.9315 (tt0) cc_final: 0.8939 (tt0) REVERT: V 353 GLU cc_start: 0.8974 (tp30) cc_final: 0.8181 (tp30) REVERT: V 357 ASN cc_start: 0.8731 (m110) cc_final: 0.8050 (m110) REVERT: V 371 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8174 (mp0) REVERT: W 57 MET cc_start: 0.9602 (mmm) cc_final: 0.9044 (mmm) REVERT: W 89 GLN cc_start: 0.9075 (mt0) cc_final: 0.8814 (tp40) REVERT: W 131 GLN cc_start: 0.8642 (pm20) cc_final: 0.8382 (mp10) REVERT: W 150 GLN cc_start: 0.9519 (tp-100) cc_final: 0.9245 (tp-100) REVERT: W 161 MET cc_start: 0.9481 (mmm) cc_final: 0.9267 (mmm) REVERT: Y 185 GLU cc_start: 0.9384 (pp20) cc_final: 0.9087 (pp20) REVERT: Z 161 MET cc_start: 0.9114 (mmm) cc_final: 0.8482 (mmm) REVERT: a 32 GLU cc_start: 0.9408 (pt0) cc_final: 0.8937 (pm20) REVERT: c 80 LYS cc_start: 0.9478 (tptm) cc_final: 0.9044 (tttm) REVERT: c 89 GLN cc_start: 0.9411 (mt0) cc_final: 0.9171 (mp10) REVERT: c 111 GLN cc_start: 0.9058 (tm-30) cc_final: 0.8643 (tm-30) REVERT: c 120 MET cc_start: 0.9356 (ttp) cc_final: 0.9036 (mtm) REVERT: c 161 MET cc_start: 0.9383 (mmm) cc_final: 0.8880 (mmm) REVERT: d 28 ASP cc_start: 0.8988 (p0) cc_final: 0.8717 (t0) REVERT: e 139 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9326 (pt0) REVERT: e 143 GLU cc_start: 0.9661 (tp30) cc_final: 0.9437 (tp30) REVERT: e 185 GLU cc_start: 0.9485 (pp20) cc_final: 0.9271 (pp20) REVERT: e 315 MET cc_start: 0.9063 (tmm) cc_final: 0.8736 (tmm) REVERT: f 63 GLN cc_start: 0.9103 (tm-30) cc_final: 0.8801 (tm-30) REVERT: f 120 MET cc_start: 0.9172 (ttm) cc_final: 0.8382 (mmm) REVERT: f 161 MET cc_start: 0.9163 (mmm) cc_final: 0.8624 (mmm) REVERT: f 263 LYS cc_start: 0.9589 (ptmm) cc_final: 0.9243 (ptmm) REVERT: h 146 LEU cc_start: 0.9319 (mm) cc_final: 0.8976 (mm) REVERT: h 147 ARG cc_start: 0.9300 (ttp80) cc_final: 0.8587 (ptt90) REVERT: h 185 GLU cc_start: 0.9166 (tm-30) cc_final: 0.8848 (pp20) REVERT: h 188 GLN cc_start: 0.9213 (mt0) cc_final: 0.8762 (tt0) REVERT: i 57 MET cc_start: 0.9177 (mmm) cc_final: 0.8846 (mmm) REVERT: i 60 GLU cc_start: 0.9598 (pm20) cc_final: 0.9330 (mp0) REVERT: i 131 GLN cc_start: 0.9123 (tm-30) cc_final: 0.8856 (pp30) REVERT: i 134 GLN cc_start: 0.9283 (mm110) cc_final: 0.8553 (mm110) REVERT: i 137 GLU cc_start: 0.9520 (mt-10) cc_final: 0.8986 (mt-10) REVERT: i 162 MET cc_start: 0.9535 (ptt) cc_final: 0.9217 (ptt) REVERT: i 263 LYS cc_start: 0.9288 (ptmm) cc_final: 0.8997 (ptmm) REVERT: k 218 GLU cc_start: 0.9188 (tt0) cc_final: 0.8750 (pt0) REVERT: l 57 MET cc_start: 0.8574 (pmm) cc_final: 0.8254 (pmm) REVERT: l 107 LYS cc_start: 0.9463 (mppt) cc_final: 0.9243 (mppt) REVERT: l 123 LEU cc_start: 0.9427 (tt) cc_final: 0.9226 (tp) REVERT: l 161 MET cc_start: 0.9358 (mmm) cc_final: 0.9099 (mmp) REVERT: l 263 LYS cc_start: 0.9430 (ptmm) cc_final: 0.9128 (ttpp) REVERT: m 41 GLU cc_start: 0.8867 (mp0) cc_final: 0.8552 (mp0) REVERT: n 135 LYS cc_start: 0.8429 (mmmm) cc_final: 0.8109 (mmmm) REVERT: n 139 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9213 (mt-10) REVERT: n 182 GLU cc_start: 0.8915 (tt0) cc_final: 0.8447 (tt0) REVERT: n 185 GLU cc_start: 0.9424 (pt0) cc_final: 0.9137 (pp20) REVERT: n 205 MET cc_start: 0.9562 (mmm) cc_final: 0.8502 (mmm) REVERT: n 218 GLU cc_start: 0.9134 (tt0) cc_final: 0.8762 (pt0) REVERT: n 371 GLU cc_start: 0.8618 (mp0) cc_final: 0.7924 (mp0) REVERT: n 374 ASN cc_start: 0.9064 (OUTLIER) cc_final: 0.8543 (t0) REVERT: n 390 GLU cc_start: 0.8345 (pm20) cc_final: 0.8029 (pm20) REVERT: o 57 MET cc_start: 0.9076 (pmm) cc_final: 0.8634 (pmm) REVERT: o 80 LYS cc_start: 0.9647 (tptm) cc_final: 0.9193 (tttm) REVERT: o 120 MET cc_start: 0.9508 (tpp) cc_final: 0.8975 (tpp) REVERT: o 161 MET cc_start: 0.9396 (mmm) cc_final: 0.9079 (mmm) REVERT: o 263 LYS cc_start: 0.9333 (ttmt) cc_final: 0.8930 (ttpp) REVERT: p 32 GLU cc_start: 0.9414 (pt0) cc_final: 0.8956 (pm20) REVERT: u 139 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9261 (tp30) REVERT: u 142 ARG cc_start: 0.9626 (mmm160) cc_final: 0.9415 (mmm160) REVERT: v 47 ASP cc_start: 0.9337 (m-30) cc_final: 0.8970 (t0) REVERT: v 54 THR cc_start: 0.9728 (m) cc_final: 0.9390 (p) REVERT: v 117 ASN cc_start: 0.9348 (t0) cc_final: 0.8968 (m110) REVERT: y 135 LYS cc_start: 0.8527 (mmmt) cc_final: 0.8172 (mmmt) REVERT: y 139 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9200 (mt-10) REVERT: y 140 LEU cc_start: 0.9819 (mm) cc_final: 0.9509 (mm) REVERT: y 143 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9227 (mp0) REVERT: y 145 MET cc_start: 0.9524 (mtp) cc_final: 0.9185 (ttt) REVERT: y 146 LEU cc_start: 0.9626 (mp) cc_final: 0.9284 (pp) REVERT: z 30 ASP cc_start: 0.8557 (t0) cc_final: 0.8160 (t0) REVERT: z 54 THR cc_start: 0.9732 (t) cc_final: 0.9522 (m) REVERT: z 120 MET cc_start: 0.8170 (tpp) cc_final: 0.7134 (tpp) outliers start: 82 outliers final: 69 residues processed: 514 average time/residue: 0.5597 time to fit residues: 486.1412 Evaluate side-chains 515 residues out of total 5886 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 437 time to evaluate : 5.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 99 VAL Chi-restraints excluded: chain B residue 195 PHE Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain E residue 195 PHE Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 231 CYS Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain L residue 43 GLN Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 231 CYS Chi-restraints excluded: chain M residue 275 ILE Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain P residue 136 THR Chi-restraints excluded: chain P residue 231 CYS Chi-restraints excluded: chain P residue 371 GLU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain S residue 319 ILE Chi-restraints excluded: chain T residue 22 ASP Chi-restraints excluded: chain T residue 73 GLU Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 111 GLN Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 247 VAL Chi-restraints excluded: chain V residue 282 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain Y residue 190 MET Chi-restraints excluded: chain Y residue 228 MET Chi-restraints excluded: chain Z residue 57 MET Chi-restraints excluded: chain Z residue 102 ASP Chi-restraints excluded: chain Z residue 195 PHE Chi-restraints excluded: chain b residue 231 CYS Chi-restraints excluded: chain c residue 22 ASP Chi-restraints excluded: chain c residue 99 VAL Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 231 CYS Chi-restraints excluded: chain e residue 319 ILE Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 49 VAL Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 152 VAL Chi-restraints excluded: chain h residue 231 CYS Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 99 VAL Chi-restraints excluded: chain k residue 231 CYS Chi-restraints excluded: chain l residue 66 THR Chi-restraints excluded: chain l residue 247 VAL Chi-restraints excluded: chain n residue 275 ILE Chi-restraints excluded: chain n residue 374 ASN Chi-restraints excluded: chain o residue 23 VAL Chi-restraints excluded: chain o residue 99 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain v residue 22 ASP Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 44 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 102 ASP Chi-restraints excluded: chain v residue 107 LYS Chi-restraints excluded: chain z residue 35 TYR Chi-restraints excluded: chain z residue 48 THR Chi-restraints excluded: chain z residue 102 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 694 random chunks: chunk 177 optimal weight: 6.9990 chunk 633 optimal weight: 10.0000 chunk 563 optimal weight: 1.9990 chunk 577 optimal weight: 40.0000 chunk 171 optimal weight: 20.0000 chunk 596 optimal weight: 9.9990 chunk 460 optimal weight: 6.9990 chunk 100 optimal weight: 10.0000 chunk 162 optimal weight: 0.7980 chunk 223 optimal weight: 0.0870 chunk 600 optimal weight: 8.9990 overall best weight: 3.3764 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 63 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2950 r_free = 0.2950 target = 0.040873 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2509 r_free = 0.2509 target = 0.029178 restraints weight = 278252.988| |-----------------------------------------------------------------------------| r_work (start): 0.2473 rms_B_bonded: 3.96 r_work: 0.2332 rms_B_bonded: 4.17 restraints_weight: 0.5000 r_work (final): 0.2332 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8811 moved from start: 0.4013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 56894 Z= 0.219 Angle : 0.587 14.453 77036 Z= 0.297 Chirality : 0.043 0.211 8370 Planarity : 0.004 0.047 10228 Dihedral : 3.773 27.544 7996 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.43 % Allowed : 13.43 % Favored : 85.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.10), residues: 7036 helix: 2.47 (0.16), residues: 1110 sheet: 0.01 (0.12), residues: 1872 loop : 0.12 (0.10), residues: 4054 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP M 307 HIS 0.004 0.001 HIS K 67 PHE 0.018 0.001 PHE N 195 TYR 0.025 0.001 TYR A 387 ARG 0.010 0.000 ARG y 147 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 21947.47 seconds wall clock time: 379 minutes 4.95 seconds (22744.95 seconds total)