Starting phenix.real_space_refine on Wed Jan 22 21:53:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.cif Found real_map, /net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.map" model { file = "/net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8zds_60007/01_2025/8zds_60007.cif" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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 143 5.16 5 C 42669 2.51 5 N 12837 2.21 5 O 13849 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 79 residue(s): 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 69498 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "B" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "C" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "D" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "E" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "F" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "G" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "H" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "I" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "J" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "K" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "L" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "M" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "N" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "O" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "P" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "Q" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "R" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "S" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "T" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "U" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "V" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "W" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "X" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "Y" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "Z" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "a" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "b" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "c" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "d" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Chain: "e" Number of atoms: 1977 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 257, 1970 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1985 Chain: "f" Number of atoms: 2363 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 Conformer: "B" Number of residues, atoms: 309, 2356 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 16, 'TRANS': 292} Chain breaks: 4 bond proxies already assigned to first conformer: 2377 Chain: "g" Number of atoms: 1978 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 Conformer: "B" Number of residues, atoms: 257, 1971 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 13, 'TRANS': 243} Chain breaks: 3 bond proxies already assigned to first conformer: 1986 Time building chain proxies: 51.15, per 1000 atoms: 0.74 Number of scatterers: 69498 At special positions: 0 Unit cell: (257, 258, 144, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 143 16.00 O 13849 8.00 N 12837 7.00 C 42669 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 12.18 Conformation dependent library (CDL) restraints added in 12.6 seconds 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17006 Finding SS restraints... Secondary structure from input PDB file: 176 helices and 79 sheets defined 35.6% alpha, 28.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.31 Creating SS restraints... Processing helix chain 'A' and resid 124 through 146 removed outlier: 3.663A pdb=" N THR A 146 " --> pdb=" O ARG A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 202 removed outlier: 3.738A pdb=" N VAL A 202 " --> pdb=" O VAL A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 206 through 208 No H-bonds generated for 'chain 'A' and resid 206 through 208' Processing helix chain 'A' and resid 226 through 258 removed outlier: 4.537A pdb=" N LEU A 230 " --> pdb=" O SER A 226 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN A 231 " --> pdb=" O GLY A 227 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASP A 232 " --> pdb=" O ARG A 228 " (cutoff:3.500A) Proline residue: A 255 - end of helix Processing helix chain 'A' and resid 405 through 420 Processing helix chain 'B' and resid 61 through 74 removed outlier: 3.515A pdb=" N ALA B 65 " --> pdb=" O GLN B 61 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA B 68 " --> pdb=" O GLY B 64 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLN B 69 " --> pdb=" O ALA B 65 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLN B 72 " --> pdb=" O ALA B 68 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET B 73 " --> pdb=" O GLN B 69 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 104 removed outlier: 4.795A pdb=" N GLU B 95 " --> pdb=" O ASP B 91 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU B 98 " --> pdb=" O HIS B 94 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ARG B 99 " --> pdb=" O GLU B 95 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA B 101 " --> pdb=" O ARG B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 126 through 146 Processing helix chain 'B' and resid 187 through 202 removed outlier: 3.812A pdb=" N VAL B 202 " --> pdb=" O VAL B 198 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 258 Proline residue: B 255 - end of helix Processing helix chain 'B' and resid 405 through 420 Processing helix chain 'C' and resid 124 through 146 removed outlier: 3.857A pdb=" N THR C 146 " --> pdb=" O ARG C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 187 through 202 removed outlier: 3.650A pdb=" N VAL C 202 " --> pdb=" O VAL C 198 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 208 No H-bonds generated for 'chain 'C' and resid 206 through 208' Processing helix chain 'C' and resid 227 through 258 Proline residue: C 255 - end of helix Processing helix chain 'C' and resid 405 through 420 Processing helix chain 'D' and resid 124 through 145 Processing helix chain 'D' and resid 187 through 202 removed outlier: 3.720A pdb=" N VAL D 202 " --> pdb=" O VAL D 198 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 208 No H-bonds generated for 'chain 'D' and resid 206 through 208' Processing helix chain 'D' and resid 226 through 258 removed outlier: 4.614A pdb=" N LEU D 230 " --> pdb=" O SER D 226 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ASN D 231 " --> pdb=" O GLY D 227 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N ASP D 232 " --> pdb=" O ARG D 228 " (cutoff:3.500A) Proline residue: D 255 - end of helix Processing helix chain 'D' and resid 405 through 420 Processing helix chain 'E' and resid 61 through 74 removed outlier: 3.533A pdb=" N ALA E 65 " --> pdb=" O GLN E 61 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA E 68 " --> pdb=" O GLY E 64 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLN E 69 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN E 72 " --> pdb=" O ALA E 68 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N MET E 73 " --> pdb=" O GLN E 69 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 104 removed outlier: 5.152A pdb=" N GLU E 95 " --> pdb=" O ASP E 91 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU E 98 " --> pdb=" O HIS E 94 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ARG E 99 " --> pdb=" O GLU E 95 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLN E 102 " --> pdb=" O LEU E 98 " (cutoff:3.500A) Processing helix chain 'E' and resid 126 through 146 Processing helix chain 'E' and resid 187 through 202 removed outlier: 3.807A pdb=" N VAL E 202 " --> pdb=" O VAL E 198 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 258 Proline residue: E 255 - end of helix Processing helix chain 'E' and resid 405 through 420 Processing helix chain 'F' and resid 124 through 145 Processing helix chain 'F' and resid 187 through 202 removed outlier: 3.641A pdb=" N VAL F 202 " --> pdb=" O VAL F 198 " (cutoff:3.500A) Processing helix chain 'F' and resid 206 through 208 No H-bonds generated for 'chain 'F' and resid 206 through 208' Processing helix chain 'F' and resid 227 through 258 Proline residue: F 255 - end of helix Processing helix chain 'F' and resid 405 through 420 Processing helix chain 'G' and resid 124 through 146 removed outlier: 3.663A pdb=" N THR G 146 " --> pdb=" O ARG G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 187 through 202 removed outlier: 3.740A pdb=" N VAL G 202 " --> pdb=" O VAL G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 206 through 208 No H-bonds generated for 'chain 'G' and resid 206 through 208' Processing helix chain 'G' and resid 226 through 258 removed outlier: 4.553A pdb=" N LEU G 230 " --> pdb=" O SER G 226 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN G 231 " --> pdb=" O GLY G 227 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ASP G 232 " --> pdb=" O ARG G 228 " (cutoff:3.500A) Proline residue: G 255 - end of helix Processing helix chain 'G' and resid 405 through 420 Processing helix chain 'H' and resid 61 through 74 removed outlier: 3.606A pdb=" N ALA H 68 " --> pdb=" O GLY H 64 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLN H 69 " --> pdb=" O ALA H 65 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLN H 72 " --> pdb=" O ALA H 68 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET H 73 " --> pdb=" O GLN H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 90 through 104 removed outlier: 4.823A pdb=" N GLU H 95 " --> pdb=" O ASP H 91 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N LEU H 98 " --> pdb=" O HIS H 94 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ARG H 99 " --> pdb=" O GLU H 95 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA H 101 " --> pdb=" O ARG H 97 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN H 102 " --> pdb=" O LEU H 98 " (cutoff:3.500A) Processing helix chain 'H' and resid 126 through 146 Processing helix chain 'H' and resid 187 through 202 removed outlier: 3.801A pdb=" N VAL H 202 " --> pdb=" O VAL H 198 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 258 Proline residue: H 255 - end of helix Processing helix chain 'H' and resid 405 through 420 Processing helix chain 'I' and resid 124 through 145 Processing helix chain 'I' and resid 187 through 202 removed outlier: 3.653A pdb=" N VAL I 202 " --> pdb=" O VAL I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 206 through 208 No H-bonds generated for 'chain 'I' and resid 206 through 208' Processing helix chain 'I' and resid 227 through 258 Proline residue: I 255 - end of helix Processing helix chain 'I' and resid 405 through 420 Processing helix chain 'J' and resid 124 through 145 Processing helix chain 'J' and resid 187 through 202 removed outlier: 3.698A pdb=" N VAL J 202 " --> pdb=" O VAL J 198 " (cutoff:3.500A) Processing helix chain 'J' and resid 206 through 208 No H-bonds generated for 'chain 'J' and resid 206 through 208' Processing helix chain 'J' and resid 226 through 258 removed outlier: 4.536A pdb=" N LEU J 230 " --> pdb=" O SER J 226 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN J 231 " --> pdb=" O GLY J 227 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ASP J 232 " --> pdb=" O ARG J 228 " (cutoff:3.500A) Proline residue: J 255 - end of helix Processing helix chain 'J' and resid 405 through 420 Processing helix chain 'K' and resid 61 through 74 removed outlier: 3.513A pdb=" N ALA K 65 " --> pdb=" O GLN K 61 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA K 68 " --> pdb=" O GLY K 64 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN K 69 " --> pdb=" O ALA K 65 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLN K 72 " --> pdb=" O ALA K 68 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N MET K 73 " --> pdb=" O GLN K 69 " (cutoff:3.500A) Processing helix chain 'K' and resid 90 through 104 removed outlier: 5.125A pdb=" N GLU K 95 " --> pdb=" O ASP K 91 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LEU K 98 " --> pdb=" O HIS K 94 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG K 99 " --> pdb=" O GLU K 95 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA K 101 " --> pdb=" O ARG K 97 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN K 102 " --> pdb=" O LEU K 98 " (cutoff:3.500A) Processing helix chain 'K' and resid 126 through 146 Processing helix chain 'K' and resid 187 through 202 removed outlier: 3.817A pdb=" N VAL K 202 " --> pdb=" O VAL K 198 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 258 Proline residue: K 255 - end of helix Processing helix chain 'K' and resid 405 through 420 Processing helix chain 'L' and resid 124 through 145 Processing helix chain 'L' and resid 187 through 202 removed outlier: 3.718A pdb=" N VAL L 202 " --> pdb=" O VAL L 198 " (cutoff:3.500A) Processing helix chain 'L' and resid 206 through 208 No H-bonds generated for 'chain 'L' and resid 206 through 208' Processing helix chain 'L' and resid 227 through 258 Proline residue: L 255 - end of helix Processing helix chain 'L' and resid 405 through 420 Processing helix chain 'M' and resid 124 through 145 Processing helix chain 'M' and resid 187 through 202 removed outlier: 3.745A pdb=" N VAL M 202 " --> pdb=" O VAL M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 206 through 208 No H-bonds generated for 'chain 'M' and resid 206 through 208' Processing helix chain 'M' and resid 226 through 258 removed outlier: 4.551A pdb=" N LEU M 230 " --> pdb=" O SER M 226 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ASN M 231 " --> pdb=" O GLY M 227 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ASP M 232 " --> pdb=" O ARG M 228 " (cutoff:3.500A) Proline residue: M 255 - end of helix Processing helix chain 'M' and resid 405 through 420 Processing helix chain 'N' and resid 61 through 74 removed outlier: 3.523A pdb=" N ALA N 65 " --> pdb=" O GLN N 61 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLN N 69 " --> pdb=" O ALA N 65 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLN N 72 " --> pdb=" O ALA N 68 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET N 73 " --> pdb=" O GLN N 69 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 104 removed outlier: 4.872A pdb=" N GLU N 95 " --> pdb=" O ASP N 91 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N LEU N 98 " --> pdb=" O HIS N 94 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG N 99 " --> pdb=" O GLU N 95 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA N 101 " --> pdb=" O ARG N 97 " (cutoff:3.500A) Processing helix chain 'N' and resid 126 through 146 Processing helix chain 'N' and resid 187 through 202 removed outlier: 3.779A pdb=" N VAL N 202 " --> pdb=" O VAL N 198 " (cutoff:3.500A) Processing helix chain 'N' and resid 228 through 258 Proline residue: N 255 - end of helix Processing helix chain 'N' and resid 405 through 420 Processing helix chain 'O' and resid 124 through 145 Processing helix chain 'O' and resid 187 through 202 removed outlier: 3.640A pdb=" N VAL O 202 " --> pdb=" O VAL O 198 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 208 No H-bonds generated for 'chain 'O' and resid 206 through 208' Processing helix chain 'O' and resid 227 through 258 Proline residue: O 255 - end of helix Processing helix chain 'O' and resid 405 through 420 Processing helix chain 'P' and resid 124 through 146 removed outlier: 3.688A pdb=" N THR P 146 " --> pdb=" O ARG P 142 " (cutoff:3.500A) Processing helix chain 'P' and resid 187 through 202 removed outlier: 3.697A pdb=" N VAL P 202 " --> pdb=" O VAL P 198 " (cutoff:3.500A) Processing helix chain 'P' and resid 206 through 208 No H-bonds generated for 'chain 'P' and resid 206 through 208' Processing helix chain 'P' and resid 226 through 258 removed outlier: 4.563A pdb=" N LEU P 230 " --> pdb=" O SER P 226 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ASN P 231 " --> pdb=" O GLY P 227 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ASP P 232 " --> pdb=" O ARG P 228 " (cutoff:3.500A) Proline residue: P 255 - end of helix Processing helix chain 'P' and resid 405 through 420 Processing helix chain 'Q' and resid 61 through 74 removed outlier: 3.632A pdb=" N ALA Q 68 " --> pdb=" O GLY Q 64 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN Q 69 " --> pdb=" O ALA Q 65 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN Q 72 " --> pdb=" O ALA Q 68 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N MET Q 73 " --> pdb=" O GLN Q 69 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN Q 74 " --> pdb=" O LEU Q 70 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 104 removed outlier: 4.849A pdb=" N GLU Q 95 " --> pdb=" O ASP Q 91 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N LEU Q 98 " --> pdb=" O HIS Q 94 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG Q 99 " --> pdb=" O GLU Q 95 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA Q 101 " --> pdb=" O ARG Q 97 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN Q 102 " --> pdb=" O LEU Q 98 " (cutoff:3.500A) Processing helix chain 'Q' and resid 126 through 146 Processing helix chain 'Q' and resid 187 through 202 removed outlier: 3.831A pdb=" N VAL Q 202 " --> pdb=" O VAL Q 198 " (cutoff:3.500A) Processing helix chain 'Q' and resid 228 through 258 Proline residue: Q 255 - end of helix Processing helix chain 'Q' and resid 405 through 420 Processing helix chain 'R' and resid 124 through 146 removed outlier: 4.220A pdb=" N THR R 146 " --> pdb=" O ARG R 142 " (cutoff:3.500A) Processing helix chain 'R' and resid 187 through 202 removed outlier: 3.660A pdb=" N VAL R 202 " --> pdb=" O VAL R 198 " (cutoff:3.500A) Processing helix chain 'R' and resid 206 through 208 No H-bonds generated for 'chain 'R' and resid 206 through 208' Processing helix chain 'R' and resid 227 through 258 Proline residue: R 255 - end of helix Processing helix chain 'R' and resid 405 through 421 removed outlier: 3.601A pdb=" N GLY R 421 " --> pdb=" O ARG R 417 " (cutoff:3.500A) Processing helix chain 'S' and resid 124 through 145 Processing helix chain 'S' and resid 187 through 202 removed outlier: 3.768A pdb=" N VAL S 202 " --> pdb=" O VAL S 198 " (cutoff:3.500A) Processing helix chain 'S' and resid 206 through 208 No H-bonds generated for 'chain 'S' and resid 206 through 208' Processing helix chain 'S' and resid 226 through 258 removed outlier: 4.533A pdb=" N LEU S 230 " --> pdb=" O SER S 226 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ASN S 231 " --> pdb=" O GLY S 227 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASP S 232 " --> pdb=" O ARG S 228 " (cutoff:3.500A) Proline residue: S 255 - end of helix Processing helix chain 'S' and resid 405 through 420 Processing helix chain 'T' and resid 61 through 74 removed outlier: 3.501A pdb=" N ALA T 65 " --> pdb=" O GLN T 61 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA T 68 " --> pdb=" O GLY T 64 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLN T 69 " --> pdb=" O ALA T 65 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLN T 72 " --> pdb=" O ALA T 68 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N MET T 73 " --> pdb=" O GLN T 69 " (cutoff:3.500A) Processing helix chain 'T' and resid 90 through 104 removed outlier: 4.828A pdb=" N GLU T 95 " --> pdb=" O ASP T 91 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LEU T 98 " --> pdb=" O HIS T 94 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ARG T 99 " --> pdb=" O GLU T 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA T 101 " --> pdb=" O ARG T 97 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLN T 102 " --> pdb=" O LEU T 98 " (cutoff:3.500A) Processing helix chain 'T' and resid 126 through 146 Processing helix chain 'T' and resid 187 through 202 removed outlier: 3.742A pdb=" N VAL T 202 " --> pdb=" O VAL T 198 " (cutoff:3.500A) Processing helix chain 'T' and resid 228 through 258 Proline residue: T 255 - end of helix Processing helix chain 'T' and resid 405 through 420 Processing helix chain 'U' and resid 124 through 145 Processing helix chain 'U' and resid 187 through 202 removed outlier: 3.647A pdb=" N VAL U 202 " --> pdb=" O VAL U 198 " (cutoff:3.500A) Processing helix chain 'U' and resid 206 through 208 No H-bonds generated for 'chain 'U' and resid 206 through 208' Processing helix chain 'U' and resid 227 through 258 Proline residue: U 255 - end of helix Processing helix chain 'U' and resid 405 through 420 Processing helix chain 'V' and resid 124 through 146 removed outlier: 3.682A pdb=" N THR V 146 " --> pdb=" O ARG V 142 " (cutoff:3.500A) Processing helix chain 'V' and resid 187 through 202 removed outlier: 3.693A pdb=" N VAL V 202 " --> pdb=" O VAL V 198 " (cutoff:3.500A) Processing helix chain 'V' and resid 206 through 208 No H-bonds generated for 'chain 'V' and resid 206 through 208' Processing helix chain 'V' and resid 226 through 258 removed outlier: 4.533A pdb=" N LEU V 230 " --> pdb=" O SER V 226 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ASN V 231 " --> pdb=" O GLY V 227 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ASP V 232 " --> pdb=" O ARG V 228 " (cutoff:3.500A) Proline residue: V 255 - end of helix Processing helix chain 'V' and resid 405 through 420 Processing helix chain 'W' and resid 61 through 74 removed outlier: 3.518A pdb=" N ALA W 65 " --> pdb=" O GLN W 61 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA W 68 " --> pdb=" O GLY W 64 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLN W 69 " --> pdb=" O ALA W 65 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN W 72 " --> pdb=" O ALA W 68 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET W 73 " --> pdb=" O GLN W 69 " (cutoff:3.500A) Processing helix chain 'W' and resid 90 through 104 removed outlier: 5.122A pdb=" N GLU W 95 " --> pdb=" O ASP W 91 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LEU W 98 " --> pdb=" O HIS W 94 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ARG W 99 " --> pdb=" O GLU W 95 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA W 101 " --> pdb=" O ARG W 97 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN W 102 " --> pdb=" O LEU W 98 " (cutoff:3.500A) Processing helix chain 'W' and resid 126 through 146 Processing helix chain 'W' and resid 187 through 202 removed outlier: 3.779A pdb=" N VAL W 202 " --> pdb=" O VAL W 198 " (cutoff:3.500A) Processing helix chain 'W' and resid 228 through 258 Proline residue: W 255 - end of helix Processing helix chain 'W' and resid 405 through 420 Processing helix chain 'X' and resid 124 through 145 Processing helix chain 'X' and resid 187 through 202 removed outlier: 3.665A pdb=" N VAL X 202 " --> pdb=" O VAL X 198 " (cutoff:3.500A) Processing helix chain 'X' and resid 206 through 208 No H-bonds generated for 'chain 'X' and resid 206 through 208' Processing helix chain 'X' and resid 227 through 258 Proline residue: X 255 - end of helix Processing helix chain 'X' and resid 405 through 421 removed outlier: 3.622A pdb=" N GLY X 421 " --> pdb=" O ARG X 417 " (cutoff:3.500A) Processing helix chain 'Y' and resid 124 through 146 removed outlier: 3.683A pdb=" N THR Y 146 " --> pdb=" O ARG Y 142 " (cutoff:3.500A) Processing helix chain 'Y' and resid 187 through 202 removed outlier: 3.737A pdb=" N VAL Y 202 " --> pdb=" O VAL Y 198 " (cutoff:3.500A) Processing helix chain 'Y' and resid 206 through 208 No H-bonds generated for 'chain 'Y' and resid 206 through 208' Processing helix chain 'Y' and resid 226 through 258 removed outlier: 4.578A pdb=" N LEU Y 230 " --> pdb=" O SER Y 226 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASN Y 231 " --> pdb=" O GLY Y 227 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ASP Y 232 " --> pdb=" O ARG Y 228 " (cutoff:3.500A) Proline residue: Y 255 - end of helix Processing helix chain 'Y' and resid 405 through 420 Processing helix chain 'Z' and resid 61 through 74 removed outlier: 3.532A pdb=" N ALA Z 65 " --> pdb=" O GLN Z 61 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA Z 68 " --> pdb=" O GLY Z 64 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLN Z 69 " --> pdb=" O ALA Z 65 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN Z 72 " --> pdb=" O ALA Z 68 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET Z 73 " --> pdb=" O GLN Z 69 " (cutoff:3.500A) Processing helix chain 'Z' and resid 90 through 104 removed outlier: 5.078A pdb=" N GLU Z 95 " --> pdb=" O ASP Z 91 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU Z 98 " --> pdb=" O HIS Z 94 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ARG Z 99 " --> pdb=" O GLU Z 95 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA Z 101 " --> pdb=" O ARG Z 97 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN Z 102 " --> pdb=" O LEU Z 98 " (cutoff:3.500A) Processing helix chain 'Z' and resid 126 through 146 Processing helix chain 'Z' and resid 187 through 202 removed outlier: 3.813A pdb=" N VAL Z 202 " --> pdb=" O VAL Z 198 " (cutoff:3.500A) Processing helix chain 'Z' and resid 228 through 258 Proline residue: Z 255 - end of helix Processing helix chain 'Z' and resid 405 through 420 Processing helix chain 'a' and resid 124 through 145 Processing helix chain 'a' and resid 187 through 202 removed outlier: 3.694A pdb=" N VAL a 202 " --> pdb=" O VAL a 198 " (cutoff:3.500A) Processing helix chain 'a' and resid 206 through 208 No H-bonds generated for 'chain 'a' and resid 206 through 208' Processing helix chain 'a' and resid 227 through 258 Proline residue: a 255 - end of helix Processing helix chain 'a' and resid 405 through 420 Processing helix chain 'b' and resid 124 through 145 Processing helix chain 'b' and resid 187 through 202 removed outlier: 3.726A pdb=" N VAL b 202 " --> pdb=" O VAL b 198 " (cutoff:3.500A) Processing helix chain 'b' and resid 206 through 208 No H-bonds generated for 'chain 'b' and resid 206 through 208' Processing helix chain 'b' and resid 226 through 258 removed outlier: 4.495A pdb=" N LEU b 230 " --> pdb=" O SER b 226 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ASN b 231 " --> pdb=" O GLY b 227 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASP b 232 " --> pdb=" O ARG b 228 " (cutoff:3.500A) Proline residue: b 255 - end of helix Processing helix chain 'b' and resid 405 through 420 Processing helix chain 'c' and resid 61 through 74 removed outlier: 3.578A pdb=" N ALA c 68 " --> pdb=" O GLY c 64 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLN c 69 " --> pdb=" O ALA c 65 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLN c 72 " --> pdb=" O ALA c 68 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N MET c 73 " --> pdb=" O GLN c 69 " (cutoff:3.500A) Processing helix chain 'c' and resid 90 through 104 removed outlier: 4.793A pdb=" N GLU c 95 " --> pdb=" O ASP c 91 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU c 98 " --> pdb=" O HIS c 94 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ARG c 99 " --> pdb=" O GLU c 95 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA c 101 " --> pdb=" O ARG c 97 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLN c 102 " --> pdb=" O LEU c 98 " (cutoff:3.500A) Processing helix chain 'c' and resid 126 through 146 Processing helix chain 'c' and resid 187 through 202 removed outlier: 3.797A pdb=" N VAL c 202 " --> pdb=" O VAL c 198 " (cutoff:3.500A) Processing helix chain 'c' and resid 228 through 258 Proline residue: c 255 - end of helix Processing helix chain 'c' and resid 405 through 420 Processing helix chain 'd' and resid 124 through 146 removed outlier: 3.863A pdb=" N THR d 146 " --> pdb=" O ARG d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 187 through 202 removed outlier: 3.674A pdb=" N VAL d 202 " --> pdb=" O VAL d 198 " (cutoff:3.500A) Processing helix chain 'd' and resid 206 through 208 No H-bonds generated for 'chain 'd' and resid 206 through 208' Processing helix chain 'd' and resid 227 through 258 Proline residue: d 255 - end of helix Processing helix chain 'd' and resid 405 through 420 Processing helix chain 'e' and resid 124 through 146 removed outlier: 3.833A pdb=" N THR e 146 " --> pdb=" O ARG e 142 " (cutoff:3.500A) Processing helix chain 'e' and resid 187 through 202 removed outlier: 3.729A pdb=" N VAL e 202 " --> pdb=" O VAL e 198 " (cutoff:3.500A) Processing helix chain 'e' and resid 206 through 208 No H-bonds generated for 'chain 'e' and resid 206 through 208' Processing helix chain 'e' and resid 226 through 258 removed outlier: 4.559A pdb=" N LEU e 230 " --> pdb=" O SER e 226 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ASN e 231 " --> pdb=" O GLY e 227 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N ASP e 232 " --> pdb=" O ARG e 228 " (cutoff:3.500A) Proline residue: e 255 - end of helix Processing helix chain 'e' and resid 405 through 420 Processing helix chain 'f' and resid 61 through 74 removed outlier: 3.551A pdb=" N ALA f 65 " --> pdb=" O GLN f 61 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA f 68 " --> pdb=" O GLY f 64 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN f 69 " --> pdb=" O ALA f 65 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN f 72 " --> pdb=" O ALA f 68 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N MET f 73 " --> pdb=" O GLN f 69 " (cutoff:3.500A) Processing helix chain 'f' and resid 90 through 104 removed outlier: 4.792A pdb=" N GLU f 95 " --> pdb=" O ASP f 91 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LEU f 98 " --> pdb=" O HIS f 94 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ARG f 99 " --> pdb=" O GLU f 95 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA f 101 " --> pdb=" O ARG f 97 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN f 102 " --> pdb=" O LEU f 98 " (cutoff:3.500A) Processing helix chain 'f' and resid 126 through 146 Processing helix chain 'f' and resid 187 through 202 removed outlier: 3.814A pdb=" N VAL f 202 " --> pdb=" O VAL f 198 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 258 Proline residue: f 255 - end of helix Processing helix chain 'f' and resid 405 through 420 Processing helix chain 'g' and resid 124 through 145 Processing helix chain 'g' and resid 187 through 202 removed outlier: 3.660A pdb=" N VAL g 202 " --> pdb=" O VAL g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 206 through 208 No H-bonds generated for 'chain 'g' and resid 206 through 208' Processing helix chain 'g' and resid 227 through 258 Proline residue: g 255 - end of helix Processing helix chain 'g' and resid 405 through 421 removed outlier: 3.614A pdb=" N GLY g 421 " --> pdb=" O ARG g 417 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 150 through 158 Processing sheet with id=AA2, first strand: chain 'A' and resid 262 through 271 removed outlier: 6.948A pdb=" N HIS A 263 " --> pdb=" O VAL A 389 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N VAL A 389 " --> pdb=" O HIS A 263 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N GLN A 265 " --> pdb=" O VAL A 387 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N VAL A 387 " --> pdb=" O GLN A 265 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N THR A 267 " --> pdb=" O LEU A 385 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N LEU A 385 " --> pdb=" O THR A 267 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLN A 269 " --> pdb=" O GLU A 383 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP A 381 " --> pdb=" O ASP A 271 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'G' and resid 274 through 275 removed outlier: 3.614A pdb=" N ASN H 274 " --> pdb=" O LYS I 376 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS I 374 " --> pdb=" O GLU H 276 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG I 370 " --> pdb=" O GLU H 280 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN I 274 " --> pdb=" O LYS J 376 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N HIS J 374 " --> pdb=" O GLU I 276 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG J 370 " --> pdb=" O GLU I 280 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN J 274 " --> pdb=" O LYS K 376 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N HIS K 374 " --> pdb=" O GLU J 276 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG K 370 " --> pdb=" O GLU J 280 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN K 274 " --> pdb=" O LYS L 376 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N HIS L 374 " --> pdb=" O GLU K 276 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG L 370 " --> pdb=" O GLU K 280 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN L 274 " --> pdb=" O LYS M 376 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS M 374 " --> pdb=" O GLU L 276 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG M 370 " --> pdb=" O GLU L 280 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N HIS N 374 " --> pdb=" O GLU M 276 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG N 370 " --> pdb=" O GLU M 280 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN N 274 " --> pdb=" O LYS O 376 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N HIS O 374 " --> pdb=" O GLU N 276 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ARG O 370 " --> pdb=" O GLU N 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN O 274 " --> pdb=" O LYS P 376 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N HIS P 374 " --> pdb=" O GLU O 276 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N HIS Q 374 " --> pdb=" O GLU P 276 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG Q 370 " --> pdb=" O GLU P 280 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN Q 274 " --> pdb=" O LYS R 376 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N HIS R 374 " --> pdb=" O GLU Q 276 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG R 370 " --> pdb=" O GLU Q 280 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASN R 274 " --> pdb=" O LYS S 376 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N HIS S 374 " --> pdb=" O GLU R 276 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS T 374 " --> pdb=" O GLU S 276 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG T 370 " --> pdb=" O GLU S 280 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN T 274 " --> pdb=" O LYS U 376 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N HIS U 374 " --> pdb=" O GLU T 276 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG U 370 " --> pdb=" O GLU T 280 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN U 274 " --> pdb=" O LYS V 376 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS V 374 " --> pdb=" O GLU U 276 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N HIS W 374 " --> pdb=" O GLU V 276 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG W 370 " --> pdb=" O GLU V 280 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASN W 274 " --> pdb=" O LYS X 376 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N HIS X 374 " --> pdb=" O GLU W 276 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN X 274 " --> pdb=" O LYS Y 376 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N HIS Y 374 " --> pdb=" O GLU X 276 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N HIS Z 374 " --> pdb=" O GLU Y 276 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG Z 370 " --> pdb=" O GLU Y 280 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN Z 274 " --> pdb=" O LYS a 376 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N HIS a 374 " --> pdb=" O GLU Z 276 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG a 370 " --> pdb=" O GLU Z 280 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN a 274 " --> pdb=" O LYS b 376 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N HIS b 374 " --> pdb=" O GLU a 276 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N HIS c 374 " --> pdb=" O GLU b 276 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG c 370 " --> pdb=" O GLU b 280 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN c 274 " --> pdb=" O LYS d 376 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N HIS d 374 " --> pdb=" O GLU c 276 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN d 274 " --> pdb=" O LYS e 376 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N HIS e 374 " --> pdb=" O GLU d 276 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN e 274 " --> pdb=" O LYS f 376 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N HIS f 374 " --> pdb=" O GLU e 276 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG f 370 " --> pdb=" O GLU e 280 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN f 274 " --> pdb=" O LYS g 376 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N HIS g 374 " --> pdb=" O GLU f 276 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG g 370 " --> pdb=" O GLU f 280 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN g 274 " --> pdb=" O LYS A 376 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N HIS A 374 " --> pdb=" O GLU g 276 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN A 274 " --> pdb=" O LYS B 376 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N HIS B 374 " --> pdb=" O GLU A 276 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG B 370 " --> pdb=" O GLU A 280 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASN B 274 " --> pdb=" O LYS C 376 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N HIS C 374 " --> pdb=" O GLU B 276 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG C 370 " --> pdb=" O GLU B 280 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN C 274 " --> pdb=" O LYS D 376 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS D 374 " --> pdb=" O GLU C 276 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG D 370 " --> pdb=" O GLU C 280 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN D 274 " --> pdb=" O LYS E 376 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N HIS E 374 " --> pdb=" O GLU D 276 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ARG E 370 " --> pdb=" O GLU D 280 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASN E 274 " --> pdb=" O LYS F 376 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N HIS F 374 " --> pdb=" O GLU E 276 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASN F 274 " --> pdb=" O LYS G 376 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N HIS G 374 " --> pdb=" O GLU F 276 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG G 370 " --> pdb=" O GLU F 280 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG H 370 " --> pdb=" O GLU G 280 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 293 through 304 removed outlier: 6.985A pdb=" N ASN A 365 " --> pdb=" O ARG A 294 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ARG A 296 " --> pdb=" O THR A 363 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N THR A 363 " --> pdb=" O ARG A 296 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N LEU A 298 " --> pdb=" O ASN A 361 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N ASN A 361 " --> pdb=" O LEU A 298 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ILE A 300 " --> pdb=" O GLN A 359 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N GLN A 359 " --> pdb=" O ILE A 300 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU A 302 " --> pdb=" O SER A 357 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N SER A 357 " --> pdb=" O GLU A 302 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B 298 " --> pdb=" O GLU A 362 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG B 296 " --> pdb=" O SER A 364 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ARG B 294 " --> pdb=" O TYR A 366 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ASN B 365 " --> pdb=" O ARG B 294 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ARG B 296 " --> pdb=" O THR B 363 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N THR B 363 " --> pdb=" O ARG B 296 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU B 298 " --> pdb=" O ASN B 361 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ASN B 361 " --> pdb=" O LEU B 298 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ILE B 300 " --> pdb=" O GLN B 359 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N GLN B 359 " --> pdb=" O ILE B 300 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N GLU B 302 " --> pdb=" O SER B 357 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N SER B 357 " --> pdb=" O GLU B 302 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ARG C 296 " --> pdb=" O SER B 364 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N ARG C 294 " --> pdb=" O TYR B 366 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ASN C 365 " --> pdb=" O ARG C 294 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ARG C 296 " --> pdb=" O THR C 363 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N THR C 363 " --> pdb=" O ARG C 296 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N LEU C 298 " --> pdb=" O ASN C 361 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ASN C 361 " --> pdb=" O LEU C 298 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ILE C 300 " --> pdb=" O GLN C 359 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N GLN C 359 " --> pdb=" O ILE C 300 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N GLU C 302 " --> pdb=" O SER C 357 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N SER C 357 " --> pdb=" O GLU C 302 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU D 298 " --> pdb=" O GLU C 362 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG D 296 " --> pdb=" O SER C 364 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N ARG D 294 " --> pdb=" O TYR C 366 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ASN D 365 " --> pdb=" O ARG D 294 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N ARG D 296 " --> pdb=" O THR D 363 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N THR D 363 " --> pdb=" O ARG D 296 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N LEU D 298 " --> pdb=" O ASN D 361 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ASN D 361 " --> pdb=" O LEU D 298 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N ILE D 300 " --> pdb=" O GLN D 359 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLN D 359 " --> pdb=" O ILE D 300 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N GLU D 302 " --> pdb=" O SER D 357 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N SER D 357 " --> pdb=" O GLU D 302 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU E 298 " --> pdb=" O GLU D 362 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG E 296 " --> pdb=" O SER D 364 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N ARG E 294 " --> pdb=" O TYR D 366 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N ASN E 365 " --> pdb=" O ARG E 294 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ARG E 296 " --> pdb=" O THR E 363 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N THR E 363 " --> pdb=" O ARG E 296 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N LEU E 298 " --> pdb=" O ASN E 361 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ASN E 361 " --> pdb=" O LEU E 298 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE E 300 " --> pdb=" O GLN E 359 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLN E 359 " --> pdb=" O ILE E 300 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLU E 302 " --> pdb=" O SER E 357 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N SER E 357 " --> pdb=" O GLU E 302 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU F 302 " --> pdb=" O THR E 358 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARG F 296 " --> pdb=" O SER E 364 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ARG F 294 " --> pdb=" O TYR E 366 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ASN F 365 " --> pdb=" O ARG F 294 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N ARG F 296 " --> pdb=" O THR F 363 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR F 363 " --> pdb=" O ARG F 296 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N LEU F 298 " --> pdb=" O ASN F 361 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N ASN F 361 " --> pdb=" O LEU F 298 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N ILE F 300 " --> pdb=" O GLN F 359 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N GLN F 359 " --> pdb=" O ILE F 300 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N GLU F 302 " --> pdb=" O SER F 357 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N SER F 357 " --> pdb=" O GLU F 302 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU G 298 " --> pdb=" O GLU F 362 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG G 296 " --> pdb=" O SER F 364 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N ARG G 294 " --> pdb=" O TYR F 366 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN G 365 " --> pdb=" O ARG G 294 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ARG G 296 " --> pdb=" O THR G 363 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N THR G 363 " --> pdb=" O ARG G 296 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N LEU G 298 " --> pdb=" O ASN G 361 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ASN G 361 " --> pdb=" O LEU G 298 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ILE G 300 " --> pdb=" O GLN G 359 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N GLN G 359 " --> pdb=" O ILE G 300 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N GLU G 302 " --> pdb=" O SER G 357 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N SER G 357 " --> pdb=" O GLU G 302 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU H 298 " --> pdb=" O GLU G 362 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG H 296 " --> pdb=" O SER G 364 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N ARG H 294 " --> pdb=" O TYR G 366 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ASN H 365 " --> pdb=" O ARG H 294 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ARG H 296 " --> pdb=" O THR H 363 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N THR H 363 " --> pdb=" O ARG H 296 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N LEU H 298 " --> pdb=" O ASN H 361 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ASN H 361 " --> pdb=" O LEU H 298 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ILE H 300 " --> pdb=" O GLN H 359 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN H 359 " --> pdb=" O ILE H 300 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLU H 302 " --> pdb=" O SER H 357 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N SER H 357 " --> pdb=" O GLU H 302 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG I 296 " --> pdb=" O SER H 364 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N ARG I 294 " --> pdb=" O TYR H 366 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ASN I 365 " --> pdb=" O ARG I 294 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ARG I 296 " --> pdb=" O THR I 363 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N THR I 363 " --> pdb=" O ARG I 296 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N LEU I 298 " --> pdb=" O ASN I 361 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N ASN I 361 " --> pdb=" O LEU I 298 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ILE I 300 " --> pdb=" O GLN I 359 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N GLN I 359 " --> pdb=" O ILE I 300 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N GLU I 302 " --> pdb=" O SER I 357 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N SER I 357 " --> pdb=" O GLU I 302 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU J 298 " --> pdb=" O GLU I 362 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG J 296 " --> pdb=" O SER I 364 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N ARG J 294 " --> pdb=" O TYR I 366 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N ASN J 365 " --> pdb=" O ARG J 294 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ARG J 296 " --> pdb=" O THR J 363 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N THR J 363 " --> pdb=" O ARG J 296 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N LEU J 298 " --> pdb=" O ASN J 361 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ASN J 361 " --> pdb=" O LEU J 298 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N ILE J 300 " --> pdb=" O GLN J 359 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N GLN J 359 " --> pdb=" O ILE J 300 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N GLU J 302 " --> pdb=" O SER J 357 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N SER J 357 " --> pdb=" O GLU J 302 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU K 298 " --> pdb=" O GLU J 362 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG K 296 " --> pdb=" O SER J 364 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ARG K 294 " --> pdb=" O TYR J 366 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N ASN K 365 " --> pdb=" O ARG K 294 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N ARG K 296 " --> pdb=" O THR K 363 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR K 363 " --> pdb=" O ARG K 296 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N LEU K 298 " --> pdb=" O ASN K 361 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N ASN K 361 " --> pdb=" O LEU K 298 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ILE K 300 " --> pdb=" O GLN K 359 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N GLN K 359 " --> pdb=" O ILE K 300 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N GLU K 302 " --> pdb=" O SER K 357 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N SER K 357 " --> pdb=" O GLU K 302 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ARG L 296 " --> pdb=" O SER K 364 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N ARG L 294 " --> pdb=" O TYR K 366 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ASN L 365 " --> pdb=" O ARG L 294 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARG L 296 " --> pdb=" O THR L 363 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N THR L 363 " --> pdb=" O ARG L 296 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU L 298 " --> pdb=" O ASN L 361 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N ASN L 361 " --> pdb=" O LEU L 298 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ILE L 300 " --> pdb=" O GLN L 359 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N GLN L 359 " --> pdb=" O ILE L 300 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N GLU L 302 " --> pdb=" O SER L 357 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N SER L 357 " --> pdb=" O GLU L 302 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU M 298 " --> pdb=" O GLU L 362 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG M 296 " --> pdb=" O SER L 364 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ARG M 294 " --> pdb=" O TYR L 366 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N ASN M 365 " --> pdb=" O ARG M 294 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ARG M 296 " --> pdb=" O THR M 363 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N THR M 363 " --> pdb=" O ARG M 296 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N LEU M 298 " --> pdb=" O ASN M 361 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ASN M 361 " --> pdb=" O LEU M 298 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ILE M 300 " --> pdb=" O GLN M 359 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N GLN M 359 " --> pdb=" O ILE M 300 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N GLU M 302 " --> pdb=" O SER M 357 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N SER M 357 " --> pdb=" O GLU M 302 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU N 298 " --> pdb=" O GLU M 362 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG N 296 " --> pdb=" O SER M 364 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N ARG N 294 " --> pdb=" O TYR M 366 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N ASN N 365 " --> pdb=" O ARG N 294 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N ARG N 296 " --> pdb=" O THR N 363 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THR N 363 " --> pdb=" O ARG N 296 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LEU N 298 " --> pdb=" O ASN N 361 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ASN N 361 " --> pdb=" O LEU N 298 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ILE N 300 " --> pdb=" O GLN N 359 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N GLN N 359 " --> pdb=" O ILE N 300 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU N 302 " --> pdb=" O SER N 357 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N SER N 357 " --> pdb=" O GLU N 302 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU O 298 " --> pdb=" O GLU N 362 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ARG O 296 " --> pdb=" O SER N 364 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ARG O 294 " --> pdb=" O TYR N 366 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N ASN O 365 " --> pdb=" O ARG O 294 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ARG O 296 " --> pdb=" O THR O 363 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR O 363 " --> pdb=" O ARG O 296 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N LEU O 298 " --> pdb=" O ASN O 361 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N ASN O 361 " --> pdb=" O LEU O 298 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ILE O 300 " --> pdb=" O GLN O 359 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N GLN O 359 " --> pdb=" O ILE O 300 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLU O 302 " --> pdb=" O SER O 357 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N SER O 357 " --> pdb=" O GLU O 302 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU P 298 " --> pdb=" O GLU O 362 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARG P 296 " --> pdb=" O SER O 364 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N ARG P 294 " --> pdb=" O TYR O 366 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N ASN P 365 " --> pdb=" O ARG P 294 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ARG P 296 " --> pdb=" O THR P 363 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N THR P 363 " --> pdb=" O ARG P 296 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N LEU P 298 " --> pdb=" O ASN P 361 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ASN P 361 " --> pdb=" O LEU P 298 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N ILE P 300 " --> pdb=" O GLN P 359 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLN P 359 " --> pdb=" O ILE P 300 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N GLU P 302 " --> pdb=" O SER P 357 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N SER P 357 " --> pdb=" O GLU P 302 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU Q 298 " --> pdb=" O GLU P 362 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG Q 296 " --> pdb=" O SER P 364 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ARG Q 294 " --> pdb=" O TYR P 366 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N ASN Q 365 " --> pdb=" O ARG Q 294 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ARG Q 296 " --> pdb=" O THR Q 363 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N THR Q 363 " --> pdb=" O ARG Q 296 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N LEU Q 298 " --> pdb=" O ASN Q 361 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ASN Q 361 " --> pdb=" O LEU Q 298 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N ILE Q 300 " --> pdb=" O GLN Q 359 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N GLN Q 359 " --> pdb=" O ILE Q 300 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLU Q 302 " --> pdb=" O SER Q 357 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N SER Q 357 " --> pdb=" O GLU Q 302 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG R 296 " --> pdb=" O SER Q 364 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ARG R 294 " --> pdb=" O TYR Q 366 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N ASN R 365 " --> pdb=" O ARG R 294 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ARG R 296 " --> pdb=" O THR R 363 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N THR R 363 " --> pdb=" O ARG R 296 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N LEU R 298 " --> pdb=" O ASN R 361 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN R 361 " --> pdb=" O LEU R 298 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N ILE R 300 " --> pdb=" O GLN R 359 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N GLN R 359 " --> pdb=" O ILE R 300 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLU R 302 " --> pdb=" O SER R 357 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER R 357 " --> pdb=" O GLU R 302 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU S 298 " --> pdb=" O GLU R 362 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ARG S 296 " --> pdb=" O SER R 364 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ARG S 294 " --> pdb=" O TYR R 366 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ASN S 365 " --> pdb=" O ARG S 294 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ARG S 296 " --> pdb=" O THR S 363 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N THR S 363 " --> pdb=" O ARG S 296 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N LEU S 298 " --> pdb=" O ASN S 361 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N ASN S 361 " --> pdb=" O LEU S 298 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE S 300 " --> pdb=" O GLN S 359 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLN S 359 " --> pdb=" O ILE S 300 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLU S 302 " --> pdb=" O SER S 357 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N SER S 357 " --> pdb=" O GLU S 302 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU T 298 " --> pdb=" O GLU S 362 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG T 296 " --> pdb=" O SER S 364 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ARG T 294 " --> pdb=" O TYR S 366 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N ASN T 365 " --> pdb=" O ARG T 294 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ARG T 296 " --> pdb=" O THR T 363 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N THR T 363 " --> pdb=" O ARG T 296 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N LEU T 298 " --> pdb=" O ASN T 361 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ASN T 361 " --> pdb=" O LEU T 298 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ILE T 300 " --> pdb=" O GLN T 359 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N GLN T 359 " --> pdb=" O ILE T 300 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N GLU T 302 " --> pdb=" O SER T 357 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N SER T 357 " --> pdb=" O GLU T 302 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU U 298 " --> pdb=" O GLU T 362 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG U 296 " --> pdb=" O SER T 364 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ARG U 294 " --> pdb=" O TYR T 366 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ASN U 365 " --> pdb=" O ARG U 294 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ARG U 296 " --> pdb=" O THR U 363 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR U 363 " --> pdb=" O ARG U 296 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LEU U 298 " --> pdb=" O ASN U 361 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N ASN U 361 " --> pdb=" O LEU U 298 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N ILE U 300 " --> pdb=" O GLN U 359 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N GLN U 359 " --> pdb=" O ILE U 300 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N GLU U 302 " --> pdb=" O SER U 357 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER U 357 " --> pdb=" O GLU U 302 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG V 296 " --> pdb=" O SER U 364 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ARG V 294 " --> pdb=" O TYR U 366 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N ASN V 365 " --> pdb=" O ARG V 294 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ARG V 296 " --> pdb=" O THR V 363 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N THR V 363 " --> pdb=" O ARG V 296 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N LEU V 298 " --> pdb=" O ASN V 361 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ASN V 361 " --> pdb=" O LEU V 298 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ILE V 300 " --> pdb=" O GLN V 359 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLN V 359 " --> pdb=" O ILE V 300 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N GLU V 302 " --> pdb=" O SER V 357 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N SER V 357 " --> pdb=" O GLU V 302 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU W 298 " --> pdb=" O GLU V 362 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG W 296 " --> pdb=" O SER V 364 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ARG W 294 " --> pdb=" O TYR V 366 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N ASN W 365 " --> pdb=" O ARG W 294 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ARG W 296 " --> pdb=" O THR W 363 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N THR W 363 " --> pdb=" O ARG W 296 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N LEU W 298 " --> pdb=" O ASN W 361 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ASN W 361 " --> pdb=" O LEU W 298 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ILE W 300 " --> pdb=" O GLN W 359 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N GLN W 359 " --> pdb=" O ILE W 300 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N GLU W 302 " --> pdb=" O SER W 357 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N SER W 357 " --> pdb=" O GLU W 302 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG X 296 " --> pdb=" O SER W 364 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N ARG X 294 " --> pdb=" O TYR W 366 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ASN X 365 " --> pdb=" O ARG X 294 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ARG X 296 " --> pdb=" O THR X 363 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N THR X 363 " --> pdb=" O ARG X 296 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N LEU X 298 " --> pdb=" O ASN X 361 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ASN X 361 " --> pdb=" O LEU X 298 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N ILE X 300 " --> pdb=" O GLN X 359 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N GLN X 359 " --> pdb=" O ILE X 300 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N GLU X 302 " --> pdb=" O SER X 357 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N SER X 357 " --> pdb=" O GLU X 302 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU Y 298 " --> pdb=" O GLU X 362 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ARG Y 296 " --> pdb=" O SER X 364 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ARG Y 294 " --> pdb=" O TYR X 366 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N ASN Y 365 " --> pdb=" O ARG Y 294 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ARG Y 296 " --> pdb=" O THR Y 363 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N THR Y 363 " --> pdb=" O ARG Y 296 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N LEU Y 298 " --> pdb=" O ASN Y 361 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ASN Y 361 " --> pdb=" O LEU Y 298 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ILE Y 300 " --> pdb=" O GLN Y 359 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N GLN Y 359 " --> pdb=" O ILE Y 300 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLU Y 302 " --> pdb=" O SER Y 357 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N SER Y 357 " --> pdb=" O GLU Y 302 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU Z 298 " --> pdb=" O GLU Y 362 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG Z 296 " --> pdb=" O SER Y 364 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N ARG Z 294 " --> pdb=" O TYR Y 366 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ASN Z 365 " --> pdb=" O ARG Z 294 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ARG Z 296 " --> pdb=" O THR Z 363 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N THR Z 363 " --> pdb=" O ARG Z 296 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU Z 298 " --> pdb=" O ASN Z 361 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN Z 361 " --> pdb=" O LEU Z 298 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILE Z 300 " --> pdb=" O GLN Z 359 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N GLN Z 359 " --> pdb=" O ILE Z 300 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N GLU Z 302 " --> pdb=" O SER Z 357 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N SER Z 357 " --> pdb=" O GLU Z 302 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARG a 296 " --> pdb=" O SER Z 364 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N ARG a 294 " --> pdb=" O TYR Z 366 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN a 365 " --> pdb=" O ARG a 294 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ARG a 296 " --> pdb=" O THR a 363 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N THR a 363 " --> pdb=" O ARG a 296 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N LEU a 298 " --> pdb=" O ASN a 361 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ASN a 361 " --> pdb=" O LEU a 298 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ILE a 300 " --> pdb=" O GLN a 359 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N GLN a 359 " --> pdb=" O ILE a 300 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N GLU a 302 " --> pdb=" O SER a 357 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N SER a 357 " --> pdb=" O GLU a 302 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU b 298 " --> pdb=" O GLU a 362 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG b 296 " --> pdb=" O SER a 364 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N ARG b 294 " --> pdb=" O TYR a 366 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ASN b 365 " --> pdb=" O ARG b 294 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ARG b 296 " --> pdb=" O THR b 363 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N THR b 363 " --> pdb=" O ARG b 296 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N LEU b 298 " --> pdb=" O ASN b 361 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ASN b 361 " --> pdb=" O LEU b 298 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N ILE b 300 " --> pdb=" O GLN b 359 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N GLN b 359 " --> pdb=" O ILE b 300 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N GLU b 302 " --> pdb=" O SER b 357 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N SER b 357 " --> pdb=" O GLU b 302 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU c 298 " --> pdb=" O GLU b 362 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARG c 296 " --> pdb=" O SER b 364 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ARG c 294 " --> pdb=" O TYR b 366 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N ASN c 365 " --> pdb=" O ARG c 294 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ARG c 296 " --> pdb=" O THR c 363 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N THR c 363 " --> pdb=" O ARG c 296 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU c 298 " --> pdb=" O ASN c 361 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ASN c 361 " --> pdb=" O LEU c 298 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ILE c 300 " --> pdb=" O GLN c 359 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLN c 359 " --> pdb=" O ILE c 300 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N GLU c 302 " --> pdb=" O SER c 357 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N SER c 357 " --> pdb=" O GLU c 302 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG d 296 " --> pdb=" O SER c 364 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ARG d 294 " --> pdb=" O TYR c 366 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N ASN d 365 " --> pdb=" O ARG d 294 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N ARG d 296 " --> pdb=" O THR d 363 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N THR d 363 " --> pdb=" O ARG d 296 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N LEU d 298 " --> pdb=" O ASN d 361 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N ASN d 361 " --> pdb=" O LEU d 298 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ILE d 300 " --> pdb=" O GLN d 359 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N GLN d 359 " --> pdb=" O ILE d 300 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLU d 302 " --> pdb=" O SER d 357 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N SER d 357 " --> pdb=" O GLU d 302 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU e 298 " --> pdb=" O GLU d 362 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG e 296 " --> pdb=" O SER d 364 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N ARG e 294 " --> pdb=" O TYR d 366 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ASN e 365 " --> pdb=" O ARG e 294 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ARG e 296 " --> pdb=" O THR e 363 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N THR e 363 " --> pdb=" O ARG e 296 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N LEU e 298 " --> pdb=" O ASN e 361 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N ASN e 361 " --> pdb=" O LEU e 298 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE e 300 " --> pdb=" O GLN e 359 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N GLN e 359 " --> pdb=" O ILE e 300 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU e 302 " --> pdb=" O SER e 357 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N SER e 357 " --> pdb=" O GLU e 302 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU f 298 " --> pdb=" O GLU e 362 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG f 296 " --> pdb=" O SER e 364 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N ARG f 294 " --> pdb=" O TYR e 366 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N ASN f 365 " --> pdb=" O ARG f 294 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ARG f 296 " --> pdb=" O THR f 363 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N THR f 363 " --> pdb=" O ARG f 296 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LEU f 298 " --> pdb=" O ASN f 361 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ASN f 361 " --> pdb=" O LEU f 298 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N ILE f 300 " --> pdb=" O GLN f 359 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N GLN f 359 " --> pdb=" O ILE f 300 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N GLU f 302 " --> pdb=" O SER f 357 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N SER f 357 " --> pdb=" O GLU f 302 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG g 296 " --> pdb=" O SER f 364 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N ARG g 294 " --> pdb=" O TYR f 366 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN g 365 " --> pdb=" O ARG g 294 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ARG g 296 " --> pdb=" O THR g 363 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N THR g 363 " --> pdb=" O ARG g 296 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N LEU g 298 " --> pdb=" O ASN g 361 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N ASN g 361 " --> pdb=" O LEU g 298 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ILE g 300 " --> pdb=" O GLN g 359 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN g 359 " --> pdb=" O ILE g 300 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLU g 302 " --> pdb=" O SER g 357 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N SER g 357 " --> pdb=" O GLU g 302 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU A 298 " --> pdb=" O GLU g 362 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG A 296 " --> pdb=" O SER g 364 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ARG A 294 " --> pdb=" O TYR g 366 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 78 through 79 removed outlier: 6.584A pdb=" N ILE B 86 " --> pdb=" O VAL B 111 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N PHE B 113 " --> pdb=" O ILE B 86 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N VAL B 88 " --> pdb=" O PHE B 113 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 150 through 157 removed outlier: 3.524A pdb=" N SER B 152 " --> pdb=" O THR B 179 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 262 through 270 removed outlier: 6.924A pdb=" N HIS B 263 " --> pdb=" O VAL B 389 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N VAL B 389 " --> pdb=" O HIS B 263 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N GLN B 265 " --> pdb=" O VAL B 387 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N VAL B 387 " --> pdb=" O GLN B 265 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N THR B 267 " --> pdb=" O LEU B 385 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N LEU B 385 " --> pdb=" O THR B 267 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N GLN B 269 " --> pdb=" O GLU B 383 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 150 through 158 Processing sheet with id=AA9, first strand: chain 'C' and resid 262 through 270 removed outlier: 6.987A pdb=" N HIS C 263 " --> pdb=" O VAL C 389 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N VAL C 389 " --> pdb=" O HIS C 263 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N GLN C 265 " --> pdb=" O VAL C 387 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N VAL C 387 " --> pdb=" O GLN C 265 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR C 267 " --> pdb=" O LEU C 385 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU C 385 " --> pdb=" O THR C 267 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N GLN C 269 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 8.502A pdb=" N THR C 429 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N LEU C 385 " --> pdb=" O THR C 429 " (cutoff:3.500A) removed outlier: 8.323A pdb=" N ASN C 431 " --> pdb=" O LEU C 385 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL C 387 " --> pdb=" O ASN C 431 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL C 433 " --> pdb=" O VAL C 387 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N VAL C 389 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 150 through 158 Processing sheet with id=AB2, first strand: chain 'D' and resid 262 through 271 removed outlier: 6.959A pdb=" N HIS D 263 " --> pdb=" O VAL D 389 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N VAL D 389 " --> pdb=" O HIS D 263 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N GLN D 265 " --> pdb=" O VAL D 387 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL D 387 " --> pdb=" O GLN D 265 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N THR D 267 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N LEU D 385 " --> pdb=" O THR D 267 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLN D 269 " --> pdb=" O GLU D 383 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP D 381 " --> pdb=" O ASP D 271 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 78 through 79 removed outlier: 6.587A pdb=" N ILE E 86 " --> pdb=" O VAL E 111 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N PHE E 113 " --> pdb=" O ILE E 86 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N VAL E 88 " --> pdb=" O PHE E 113 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 150 through 157 removed outlier: 3.543A pdb=" N SER E 152 " --> pdb=" O THR E 179 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 262 through 270 removed outlier: 6.925A pdb=" N HIS E 263 " --> pdb=" O VAL E 389 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL E 389 " --> pdb=" O HIS E 263 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N GLN E 265 " --> pdb=" O VAL E 387 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N VAL E 387 " --> pdb=" O GLN E 265 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N THR E 267 " --> pdb=" O LEU E 385 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N LEU E 385 " --> pdb=" O THR E 267 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N GLN E 269 " --> pdb=" O GLU E 383 " (cutoff:3.500A) removed outlier: 8.409A pdb=" N THR E 429 " --> pdb=" O GLU E 383 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N LEU E 385 " --> pdb=" O THR E 429 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N ASN E 431 " --> pdb=" O LEU E 385 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N VAL E 387 " --> pdb=" O ASN E 431 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N VAL E 433 " --> pdb=" O VAL E 387 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N VAL E 389 " --> pdb=" O VAL E 433 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 150 through 158 Processing sheet with id=AB7, first strand: chain 'F' and resid 262 through 270 removed outlier: 7.001A pdb=" N HIS F 263 " --> pdb=" O VAL F 389 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL F 389 " --> pdb=" O HIS F 263 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N GLN F 265 " --> pdb=" O VAL F 387 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N VAL F 387 " --> pdb=" O GLN F 265 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N THR F 267 " --> pdb=" O LEU F 385 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N LEU F 385 " --> pdb=" O THR F 267 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N GLN F 269 " --> pdb=" O GLU F 383 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 150 through 158 Processing sheet with id=AB9, first strand: chain 'G' and resid 262 through 271 removed outlier: 6.957A pdb=" N HIS G 263 " --> pdb=" O VAL G 389 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N VAL G 389 " --> pdb=" O HIS G 263 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N GLN G 265 " --> pdb=" O VAL G 387 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N VAL G 387 " --> pdb=" O GLN G 265 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N THR G 267 " --> pdb=" O LEU G 385 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N LEU G 385 " --> pdb=" O THR G 267 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N GLN G 269 " --> pdb=" O GLU G 383 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP G 381 " --> pdb=" O ASP G 271 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 78 through 79 removed outlier: 6.627A pdb=" N ILE H 86 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N PHE H 113 " --> pdb=" O ILE H 86 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL H 88 " --> pdb=" O PHE H 113 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 150 through 157 removed outlier: 3.509A pdb=" N SER H 152 " --> pdb=" O THR H 179 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'H' and resid 262 through 270 removed outlier: 6.911A pdb=" N HIS H 263 " --> pdb=" O VAL H 389 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N VAL H 389 " --> pdb=" O HIS H 263 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN H 265 " --> pdb=" O VAL H 387 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N VAL H 387 " --> pdb=" O GLN H 265 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N THR H 267 " --> pdb=" O LEU H 385 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LEU H 385 " --> pdb=" O THR H 267 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLN H 269 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N THR H 429 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N LEU H 385 " --> pdb=" O THR H 429 " (cutoff:3.500A) removed outlier: 8.310A pdb=" N ASN H 431 " --> pdb=" O LEU H 385 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL H 387 " --> pdb=" O ASN H 431 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N VAL H 433 " --> pdb=" O VAL H 387 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N VAL H 389 " --> pdb=" O VAL H 433 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 150 through 158 Processing sheet with id=AC5, first strand: chain 'I' and resid 262 through 271 removed outlier: 7.020A pdb=" N HIS I 263 " --> pdb=" O VAL I 389 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL I 389 " --> pdb=" O HIS I 263 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N GLN I 265 " --> pdb=" O VAL I 387 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N VAL I 387 " --> pdb=" O GLN I 265 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N THR I 267 " --> pdb=" O LEU I 385 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N LEU I 385 " --> pdb=" O THR I 267 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLN I 269 " --> pdb=" O GLU I 383 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP I 381 " --> pdb=" O ASP I 271 " (cutoff:3.500A) removed outlier: 8.630A pdb=" N THR I 429 " --> pdb=" O GLU I 383 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N LEU I 385 " --> pdb=" O THR I 429 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N ASN I 431 " --> pdb=" O LEU I 385 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N VAL I 387 " --> pdb=" O ASN I 431 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N VAL I 433 " --> pdb=" O VAL I 387 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N VAL I 389 " --> pdb=" O VAL I 433 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 150 through 158 Processing sheet with id=AC7, first strand: chain 'J' and resid 262 through 271 removed outlier: 6.967A pdb=" N HIS J 263 " --> pdb=" O VAL J 389 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N VAL J 389 " --> pdb=" O HIS J 263 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N GLN J 265 " --> pdb=" O VAL J 387 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N VAL J 387 " --> pdb=" O GLN J 265 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N THR J 267 " --> pdb=" O LEU J 385 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N LEU J 385 " --> pdb=" O THR J 267 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLN J 269 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP J 381 " --> pdb=" O ASP J 271 " (cutoff:3.500A) removed outlier: 8.711A pdb=" N THR J 429 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LEU J 385 " --> pdb=" O THR J 429 " (cutoff:3.500A) removed outlier: 8.280A pdb=" N ASN J 431 " --> pdb=" O LEU J 385 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N VAL J 387 " --> pdb=" O ASN J 431 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL J 433 " --> pdb=" O VAL J 387 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N VAL J 389 " --> pdb=" O VAL J 433 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'K' and resid 78 through 79 removed outlier: 6.601A pdb=" N ILE K 86 " --> pdb=" O VAL K 111 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N PHE K 113 " --> pdb=" O ILE K 86 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N VAL K 88 " --> pdb=" O PHE K 113 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'K' and resid 150 through 157 removed outlier: 3.517A pdb=" N SER K 152 " --> pdb=" O THR K 179 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 262 through 271 removed outlier: 6.969A pdb=" N HIS K 263 " --> pdb=" O VAL K 389 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N VAL K 389 " --> pdb=" O HIS K 263 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N GLN K 265 " --> pdb=" O VAL K 387 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL K 387 " --> pdb=" O GLN K 265 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N THR K 267 " --> pdb=" O LEU K 385 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N LEU K 385 " --> pdb=" O THR K 267 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N GLN K 269 " --> pdb=" O GLU K 383 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP K 381 " --> pdb=" O ASP K 271 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'L' and resid 150 through 158 removed outlier: 3.502A pdb=" N THR L 211 " --> pdb=" O ALA L 174 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'L' and resid 262 through 271 removed outlier: 6.990A pdb=" N HIS L 263 " --> pdb=" O VAL L 389 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N VAL L 389 " --> pdb=" O HIS L 263 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N GLN L 265 " --> pdb=" O VAL L 387 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL L 387 " --> pdb=" O GLN L 265 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N THR L 267 " --> pdb=" O LEU L 385 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N LEU L 385 " --> pdb=" O THR L 267 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N GLN L 269 " --> pdb=" O GLU L 383 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP L 381 " --> pdb=" O ASP L 271 " (cutoff:3.500A) removed outlier: 8.685A pdb=" N THR L 429 " --> pdb=" O GLU L 383 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LEU L 385 " --> pdb=" O THR L 429 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ASN L 431 " --> pdb=" O LEU L 385 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N VAL L 387 " --> pdb=" O ASN L 431 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N VAL L 433 " --> pdb=" O VAL L 387 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N VAL L 389 " --> pdb=" O VAL L 433 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'M' and resid 150 through 158 Processing sheet with id=AD5, first strand: chain 'M' and resid 262 through 271 removed outlier: 6.957A pdb=" N HIS M 263 " --> pdb=" O VAL M 389 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N VAL M 389 " --> pdb=" O HIS M 263 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N GLN M 265 " --> pdb=" O VAL M 387 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N VAL M 387 " --> pdb=" O GLN M 265 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N THR M 267 " --> pdb=" O LEU M 385 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N LEU M 385 " --> pdb=" O THR M 267 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N GLN M 269 " --> pdb=" O GLU M 383 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASP M 381 " --> pdb=" O ASP M 271 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'N' and resid 78 through 79 removed outlier: 6.616A pdb=" N ILE N 86 " --> pdb=" O VAL N 111 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N PHE N 113 " --> pdb=" O ILE N 86 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N VAL N 88 " --> pdb=" O PHE N 113 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'N' and resid 150 through 157 removed outlier: 3.538A pdb=" N SER N 152 " --> pdb=" O THR N 179 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'N' and resid 262 through 271 removed outlier: 6.951A pdb=" N HIS N 263 " --> pdb=" O VAL N 389 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N VAL N 389 " --> pdb=" O HIS N 263 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N GLN N 265 " --> pdb=" O VAL N 387 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N VAL N 387 " --> pdb=" O GLN N 265 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N THR N 267 " --> pdb=" O LEU N 385 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N LEU N 385 " --> pdb=" O THR N 267 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N GLN N 269 " --> pdb=" O GLU N 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP N 381 " --> pdb=" O ASP N 271 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'O' and resid 150 through 158 Processing sheet with id=AE1, first strand: chain 'O' and resid 262 through 271 removed outlier: 7.001A pdb=" N HIS O 263 " --> pdb=" O VAL O 389 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N VAL O 389 " --> pdb=" O HIS O 263 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N GLN O 265 " --> pdb=" O VAL O 387 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N VAL O 387 " --> pdb=" O GLN O 265 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N THR O 267 " --> pdb=" O LEU O 385 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N LEU O 385 " --> pdb=" O THR O 267 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N GLN O 269 " --> pdb=" O GLU O 383 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP O 381 " --> pdb=" O ASP O 271 " (cutoff:3.500A) removed outlier: 8.686A pdb=" N THR O 429 " --> pdb=" O GLU O 383 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LEU O 385 " --> pdb=" O THR O 429 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N ASN O 431 " --> pdb=" O LEU O 385 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N VAL O 387 " --> pdb=" O ASN O 431 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N VAL O 433 " --> pdb=" O VAL O 387 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N VAL O 389 " --> pdb=" O VAL O 433 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'P' and resid 150 through 158 Processing sheet with id=AE3, first strand: chain 'P' and resid 262 through 271 removed outlier: 6.963A pdb=" N HIS P 263 " --> pdb=" O VAL P 389 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N VAL P 389 " --> pdb=" O HIS P 263 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N GLN P 265 " --> pdb=" O VAL P 387 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N VAL P 387 " --> pdb=" O GLN P 265 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N THR P 267 " --> pdb=" O LEU P 385 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LEU P 385 " --> pdb=" O THR P 267 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N GLN P 269 " --> pdb=" O GLU P 383 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP P 381 " --> pdb=" O ASP P 271 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'Q' and resid 78 through 79 removed outlier: 6.610A pdb=" N ILE Q 86 " --> pdb=" O VAL Q 111 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N PHE Q 113 " --> pdb=" O ILE Q 86 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N VAL Q 88 " --> pdb=" O PHE Q 113 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'Q' and resid 150 through 157 removed outlier: 3.522A pdb=" N SER Q 152 " --> pdb=" O THR Q 179 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'Q' and resid 262 through 270 removed outlier: 6.945A pdb=" N HIS Q 263 " --> pdb=" O VAL Q 389 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL Q 389 " --> pdb=" O HIS Q 263 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N GLN Q 265 " --> pdb=" O VAL Q 387 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N VAL Q 387 " --> pdb=" O GLN Q 265 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N THR Q 267 " --> pdb=" O LEU Q 385 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU Q 385 " --> pdb=" O THR Q 267 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N GLN Q 269 " --> pdb=" O GLU Q 383 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'R' and resid 150 through 158 Processing sheet with id=AE8, first strand: chain 'R' and resid 262 through 271 removed outlier: 6.997A pdb=" N HIS R 263 " --> pdb=" O VAL R 389 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N VAL R 389 " --> pdb=" O HIS R 263 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N GLN R 265 " --> pdb=" O VAL R 387 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N VAL R 387 " --> pdb=" O GLN R 265 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N THR R 267 " --> pdb=" O LEU R 385 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU R 385 " --> pdb=" O THR R 267 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N GLN R 269 " --> pdb=" O GLU R 383 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP R 381 " --> pdb=" O ASP R 271 " (cutoff:3.500A) removed outlier: 8.895A pdb=" N THR R 429 " --> pdb=" O GLU R 383 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N LEU R 385 " --> pdb=" O THR R 429 " (cutoff:3.500A) removed outlier: 8.394A pdb=" N ASN R 431 " --> pdb=" O LEU R 385 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N VAL R 387 " --> pdb=" O ASN R 431 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N VAL R 433 " --> pdb=" O VAL R 387 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N VAL R 389 " --> pdb=" O VAL R 433 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'S' and resid 150 through 158 Processing sheet with id=AF1, first strand: chain 'S' and resid 262 through 271 removed outlier: 6.976A pdb=" N HIS S 263 " --> pdb=" O VAL S 389 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N VAL S 389 " --> pdb=" O HIS S 263 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N GLN S 265 " --> pdb=" O VAL S 387 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N VAL S 387 " --> pdb=" O GLN S 265 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N THR S 267 " --> pdb=" O LEU S 385 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N LEU S 385 " --> pdb=" O THR S 267 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N GLN S 269 " --> pdb=" O GLU S 383 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP S 381 " --> pdb=" O ASP S 271 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'T' and resid 78 through 79 removed outlier: 6.644A pdb=" N ILE T 86 " --> pdb=" O VAL T 111 " (cutoff:3.500A) removed outlier: 7.954A pdb=" N PHE T 113 " --> pdb=" O ILE T 86 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N VAL T 88 " --> pdb=" O PHE T 113 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'T' and resid 150 through 157 removed outlier: 3.506A pdb=" N SER T 152 " --> pdb=" O THR T 179 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'T' and resid 262 through 270 removed outlier: 6.952A pdb=" N HIS T 263 " --> pdb=" O VAL T 389 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL T 389 " --> pdb=" O HIS T 263 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N GLN T 265 " --> pdb=" O VAL T 387 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N VAL T 387 " --> pdb=" O GLN T 265 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N THR T 267 " --> pdb=" O LEU T 385 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N LEU T 385 " --> pdb=" O THR T 267 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N GLN T 269 " --> pdb=" O GLU T 383 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'U' and resid 150 through 158 Processing sheet with id=AF6, first strand: chain 'U' and resid 262 through 271 removed outlier: 7.003A pdb=" N HIS U 263 " --> pdb=" O VAL U 389 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N VAL U 389 " --> pdb=" O HIS U 263 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N GLN U 265 " --> pdb=" O VAL U 387 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL U 387 " --> pdb=" O GLN U 265 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N THR U 267 " --> pdb=" O LEU U 385 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N LEU U 385 " --> pdb=" O THR U 267 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N GLN U 269 " --> pdb=" O GLU U 383 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ASP U 381 " --> pdb=" O ASP U 271 " (cutoff:3.500A) removed outlier: 8.710A pdb=" N THR U 429 " --> pdb=" O GLU U 383 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LEU U 385 " --> pdb=" O THR U 429 " (cutoff:3.500A) removed outlier: 8.310A pdb=" N ASN U 431 " --> pdb=" O LEU U 385 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N VAL U 387 " --> pdb=" O ASN U 431 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N VAL U 433 " --> pdb=" O VAL U 387 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N VAL U 389 " --> pdb=" O VAL U 433 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'V' and resid 150 through 158 Processing sheet with id=AF8, first strand: chain 'V' and resid 262 through 271 removed outlier: 6.958A pdb=" N HIS V 263 " --> pdb=" O VAL V 389 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VAL V 389 " --> pdb=" O HIS V 263 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N GLN V 265 " --> pdb=" O VAL V 387 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N VAL V 387 " --> pdb=" O GLN V 265 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N THR V 267 " --> pdb=" O LEU V 385 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N LEU V 385 " --> pdb=" O THR V 267 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N GLN V 269 " --> pdb=" O GLU V 383 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP V 381 " --> pdb=" O ASP V 271 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'W' and resid 78 through 79 removed outlier: 6.606A pdb=" N ILE W 86 " --> pdb=" O VAL W 111 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N PHE W 113 " --> pdb=" O ILE W 86 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N VAL W 88 " --> pdb=" O PHE W 113 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'W' and resid 150 through 157 removed outlier: 3.519A pdb=" N SER W 152 " --> pdb=" O THR W 179 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'W' and resid 262 through 270 removed outlier: 6.936A pdb=" N HIS W 263 " --> pdb=" O VAL W 389 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL W 389 " --> pdb=" O HIS W 263 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N GLN W 265 " --> pdb=" O VAL W 387 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N VAL W 387 " --> pdb=" O GLN W 265 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N THR W 267 " --> pdb=" O LEU W 385 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU W 385 " --> pdb=" O THR W 267 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N GLN W 269 " --> pdb=" O GLU W 383 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'X' and resid 150 through 158 Processing sheet with id=AG4, first strand: chain 'X' and resid 262 through 271 removed outlier: 6.976A pdb=" N HIS X 263 " --> pdb=" O VAL X 389 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N VAL X 389 " --> pdb=" O HIS X 263 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N GLN X 265 " --> pdb=" O VAL X 387 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N VAL X 387 " --> pdb=" O GLN X 265 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N THR X 267 " --> pdb=" O LEU X 385 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N LEU X 385 " --> pdb=" O THR X 267 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLN X 269 " --> pdb=" O GLU X 383 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASP X 381 " --> pdb=" O ASP X 271 " (cutoff:3.500A) removed outlier: 8.724A pdb=" N THR X 429 " --> pdb=" O GLU X 383 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU X 385 " --> pdb=" O THR X 429 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N ASN X 431 " --> pdb=" O LEU X 385 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N VAL X 387 " --> pdb=" O ASN X 431 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N VAL X 433 " --> pdb=" O VAL X 387 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N VAL X 389 " --> pdb=" O VAL X 433 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'Y' and resid 150 through 158 Processing sheet with id=AG6, first strand: chain 'Y' and resid 262 through 271 removed outlier: 6.955A pdb=" N HIS Y 263 " --> pdb=" O VAL Y 389 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N VAL Y 389 " --> pdb=" O HIS Y 263 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N GLN Y 265 " --> pdb=" O VAL Y 387 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N VAL Y 387 " --> pdb=" O GLN Y 265 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N THR Y 267 " --> pdb=" O LEU Y 385 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N LEU Y 385 " --> pdb=" O THR Y 267 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N GLN Y 269 " --> pdb=" O GLU Y 383 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP Y 381 " --> pdb=" O ASP Y 271 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N THR Y 429 " --> pdb=" O GLU Y 383 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LEU Y 385 " --> pdb=" O THR Y 429 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N ASN Y 431 " --> pdb=" O LEU Y 385 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N VAL Y 387 " --> pdb=" O ASN Y 431 " (cutoff:3.500A) removed outlier: 8.033A pdb=" N VAL Y 433 " --> pdb=" O VAL Y 387 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N VAL Y 389 " --> pdb=" O VAL Y 433 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'Z' and resid 78 through 79 removed outlier: 6.586A pdb=" N ILE Z 86 " --> pdb=" O VAL Z 111 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N PHE Z 113 " --> pdb=" O ILE Z 86 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N VAL Z 88 " --> pdb=" O PHE Z 113 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'Z' and resid 150 through 157 removed outlier: 3.539A pdb=" N SER Z 152 " --> pdb=" O THR Z 179 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'Z' and resid 262 through 271 removed outlier: 6.938A pdb=" N HIS Z 263 " --> pdb=" O VAL Z 389 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N VAL Z 389 " --> pdb=" O HIS Z 263 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N GLN Z 265 " --> pdb=" O VAL Z 387 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N VAL Z 387 " --> pdb=" O GLN Z 265 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N THR Z 267 " --> pdb=" O LEU Z 385 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N LEU Z 385 " --> pdb=" O THR Z 267 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N GLN Z 269 " --> pdb=" O GLU Z 383 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP Z 381 " --> pdb=" O ASP Z 271 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'a' and resid 150 through 158 Processing sheet with id=AH2, first strand: chain 'a' and resid 262 through 271 removed outlier: 6.988A pdb=" N HIS a 263 " --> pdb=" O VAL a 389 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL a 389 " --> pdb=" O HIS a 263 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N GLN a 265 " --> pdb=" O VAL a 387 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N VAL a 387 " --> pdb=" O GLN a 265 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N THR a 267 " --> pdb=" O LEU a 385 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU a 385 " --> pdb=" O THR a 267 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N GLN a 269 " --> pdb=" O GLU a 383 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP a 381 " --> pdb=" O ASP a 271 " (cutoff:3.500A) removed outlier: 8.745A pdb=" N THR a 429 " --> pdb=" O GLU a 383 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU a 385 " --> pdb=" O THR a 429 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N ASN a 431 " --> pdb=" O LEU a 385 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N VAL a 387 " --> pdb=" O ASN a 431 " (cutoff:3.500A) removed outlier: 8.050A pdb=" N VAL a 433 " --> pdb=" O VAL a 387 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N VAL a 389 " --> pdb=" O VAL a 433 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'b' and resid 150 through 158 Processing sheet with id=AH4, first strand: chain 'b' and resid 262 through 271 removed outlier: 6.948A pdb=" N HIS b 263 " --> pdb=" O VAL b 389 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N VAL b 389 " --> pdb=" O HIS b 263 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N GLN b 265 " --> pdb=" O VAL b 387 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL b 387 " --> pdb=" O GLN b 265 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N THR b 267 " --> pdb=" O LEU b 385 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LEU b 385 " --> pdb=" O THR b 267 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N GLN b 269 " --> pdb=" O GLU b 383 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ASP b 381 " --> pdb=" O ASP b 271 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'c' and resid 78 through 79 removed outlier: 6.640A pdb=" N ILE c 86 " --> pdb=" O VAL c 111 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N PHE c 113 " --> pdb=" O ILE c 86 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N VAL c 88 " --> pdb=" O PHE c 113 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'c' and resid 150 through 157 removed outlier: 3.506A pdb=" N SER c 152 " --> pdb=" O THR c 179 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'c' and resid 262 through 270 removed outlier: 6.904A pdb=" N HIS c 263 " --> pdb=" O VAL c 389 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N VAL c 389 " --> pdb=" O HIS c 263 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLN c 265 " --> pdb=" O VAL c 387 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N VAL c 387 " --> pdb=" O GLN c 265 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N THR c 267 " --> pdb=" O LEU c 385 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N LEU c 385 " --> pdb=" O THR c 267 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N GLN c 269 " --> pdb=" O GLU c 383 " (cutoff:3.500A) removed outlier: 8.457A pdb=" N THR c 429 " --> pdb=" O GLU c 383 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N LEU c 385 " --> pdb=" O THR c 429 " (cutoff:3.500A) removed outlier: 8.313A pdb=" N ASN c 431 " --> pdb=" O LEU c 385 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL c 387 " --> pdb=" O ASN c 431 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N VAL c 433 " --> pdb=" O VAL c 387 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N VAL c 389 " --> pdb=" O VAL c 433 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'd' and resid 150 through 158 Processing sheet with id=AH9, first strand: chain 'd' and resid 262 through 271 removed outlier: 6.988A pdb=" N HIS d 263 " --> pdb=" O VAL d 389 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N VAL d 389 " --> pdb=" O HIS d 263 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N GLN d 265 " --> pdb=" O VAL d 387 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N VAL d 387 " --> pdb=" O GLN d 265 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N THR d 267 " --> pdb=" O LEU d 385 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LEU d 385 " --> pdb=" O THR d 267 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N GLN d 269 " --> pdb=" O GLU d 383 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ASP d 381 " --> pdb=" O ASP d 271 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N THR d 429 " --> pdb=" O GLU d 383 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N LEU d 385 " --> pdb=" O THR d 429 " (cutoff:3.500A) removed outlier: 8.310A pdb=" N ASN d 431 " --> pdb=" O LEU d 385 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N VAL d 387 " --> pdb=" O ASN d 431 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N VAL d 433 " --> pdb=" O VAL d 387 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N VAL d 389 " --> pdb=" O VAL d 433 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'e' and resid 150 through 158 Processing sheet with id=AI2, first strand: chain 'e' and resid 262 through 271 removed outlier: 6.958A pdb=" N HIS e 263 " --> pdb=" O VAL e 389 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL e 389 " --> pdb=" O HIS e 263 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N GLN e 265 " --> pdb=" O VAL e 387 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N VAL e 387 " --> pdb=" O GLN e 265 " (cutoff:3.500A) removed outlier: 7.086A pdb=" N THR e 267 " --> pdb=" O LEU e 385 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N LEU e 385 " --> pdb=" O THR e 267 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N GLN e 269 " --> pdb=" O GLU e 383 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASP e 381 " --> pdb=" O ASP e 271 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'f' and resid 78 through 79 removed outlier: 6.587A pdb=" N ILE f 86 " --> pdb=" O VAL f 111 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N PHE f 113 " --> pdb=" O ILE f 86 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VAL f 88 " --> pdb=" O PHE f 113 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'f' and resid 150 through 158 removed outlier: 3.540A pdb=" N SER f 152 " --> pdb=" O THR f 179 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER f 173 " --> pdb=" O ALA f 158 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ALA f 174 " --> pdb=" O THR f 211 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N VAL f 213 " --> pdb=" O ALA f 174 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N VAL f 176 " --> pdb=" O VAL f 213 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'f' and resid 262 through 270 removed outlier: 6.948A pdb=" N HIS f 263 " --> pdb=" O VAL f 389 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N VAL f 389 " --> pdb=" O HIS f 263 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N GLN f 265 " --> pdb=" O VAL f 387 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL f 387 " --> pdb=" O GLN f 265 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N THR f 267 " --> pdb=" O LEU f 385 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU f 385 " --> pdb=" O THR f 267 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN f 269 " --> pdb=" O GLU f 383 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'g' and resid 150 through 158 Processing sheet with id=AI7, first strand: chain 'g' and resid 262 through 271 removed outlier: 6.994A pdb=" N HIS g 263 " --> pdb=" O VAL g 389 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N VAL g 389 " --> pdb=" O HIS g 263 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N GLN g 265 " --> pdb=" O VAL g 387 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N VAL g 387 " --> pdb=" O GLN g 265 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N THR g 267 " --> pdb=" O LEU g 385 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N LEU g 385 " --> pdb=" O THR g 267 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N GLN g 269 " --> pdb=" O GLU g 383 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP g 381 " --> pdb=" O ASP g 271 " (cutoff:3.500A) removed outlier: 8.730A pdb=" N THR g 429 " --> pdb=" O GLU g 383 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N LEU g 385 " --> pdb=" O THR g 429 " (cutoff:3.500A) removed outlier: 8.314A pdb=" N ASN g 431 " --> pdb=" O LEU g 385 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N VAL g 387 " --> pdb=" O ASN g 431 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N VAL g 433 " --> pdb=" O VAL g 387 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N VAL g 389 " --> pdb=" O VAL g 433 " (cutoff:3.500A) 3479 hydrogen bonds defined for protein. 10164 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: 25.95 Time building geometry restraints manager: 14.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 24595 1.34 - 1.46: 12856 1.46 - 1.58: 32685 1.58 - 1.70: 0 1.70 - 1.81: 286 Bond restraints: 70422 Sorted by residual: bond pdb=" CB PRO N 182 " pdb=" CG PRO N 182 " ideal model delta sigma weight residual 1.492 1.574 -0.082 5.00e-02 4.00e+02 2.69e+00 bond pdb=" N GLY F 217 " pdb=" CA GLY F 217 " ideal model delta sigma weight residual 1.445 1.457 -0.012 9.90e-03 1.02e+04 1.58e+00 bond pdb=" N GLY a 217 " pdb=" CA GLY a 217 " ideal model delta sigma weight residual 1.445 1.457 -0.012 9.90e-03 1.02e+04 1.52e+00 bond pdb=" CG GLU a 145 " pdb=" CD GLU a 145 " ideal model delta sigma weight residual 1.516 1.485 0.031 2.50e-02 1.60e+03 1.50e+00 bond pdb=" CG GLU g 145 " pdb=" CD GLU g 145 " ideal model delta sigma weight residual 1.516 1.485 0.031 2.50e-02 1.60e+03 1.49e+00 ... (remaining 70417 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.81: 92834 1.81 - 3.63: 2101 3.63 - 5.44: 233 5.44 - 7.26: 109 7.26 - 9.07: 60 Bond angle restraints: 95337 Sorted by residual: angle pdb=" N LYS X 151 " pdb=" CA LYS X 151 " pdb=" CB LYS X 151 " ideal model delta sigma weight residual 109.98 116.13 -6.15 1.45e+00 4.76e-01 1.80e+01 angle pdb=" N LYS I 151 " pdb=" CA LYS I 151 " pdb=" CB LYS I 151 " ideal model delta sigma weight residual 109.98 116.07 -6.09 1.45e+00 4.76e-01 1.77e+01 angle pdb=" N LYS D 151 " pdb=" CA LYS D 151 " pdb=" CB LYS D 151 " ideal model delta sigma weight residual 109.98 116.06 -6.08 1.45e+00 4.76e-01 1.76e+01 angle pdb=" N LYS M 151 " pdb=" CA LYS M 151 " pdb=" CB LYS M 151 " ideal model delta sigma weight residual 109.98 115.95 -5.97 1.45e+00 4.76e-01 1.69e+01 angle pdb=" N LYS C 151 " pdb=" CA LYS C 151 " pdb=" CB LYS C 151 " ideal model delta sigma weight residual 109.98 115.91 -5.93 1.45e+00 4.76e-01 1.67e+01 ... (remaining 95332 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.62: 40633 17.62 - 35.24: 2422 35.24 - 52.86: 412 52.86 - 70.49: 197 70.49 - 88.11: 48 Dihedral angle restraints: 43712 sinusoidal: 17587 harmonic: 26125 Sorted by residual: dihedral pdb=" CA LEU T 105 " pdb=" C LEU T 105 " pdb=" N PRO T 106 " pdb=" CA PRO T 106 " ideal model delta harmonic sigma weight residual -180.00 -152.67 -27.33 0 5.00e+00 4.00e-02 2.99e+01 dihedral pdb=" CA LEU c 105 " pdb=" C LEU c 105 " pdb=" N PRO c 106 " pdb=" CA PRO c 106 " ideal model delta harmonic sigma weight residual 180.00 -152.84 -27.16 0 5.00e+00 4.00e-02 2.95e+01 dihedral pdb=" CA LEU Q 105 " pdb=" C LEU Q 105 " pdb=" N PRO Q 106 " pdb=" CA PRO Q 106 " ideal model delta harmonic sigma weight residual -180.00 -152.90 -27.10 0 5.00e+00 4.00e-02 2.94e+01 ... (remaining 43709 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 6946 0.029 - 0.059: 2795 0.059 - 0.088: 580 0.088 - 0.118: 726 0.118 - 0.147: 85 Chirality restraints: 11132 Sorted by residual: chirality pdb=" CA MET Q 73 " pdb=" N MET Q 73 " pdb=" C MET Q 73 " pdb=" CB MET Q 73 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.42e-01 chirality pdb=" CA PRO c 106 " pdb=" N PRO c 106 " pdb=" C PRO c 106 " pdb=" CB PRO c 106 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.42e-01 chirality pdb=" CA VAL N 88 " pdb=" N VAL N 88 " pdb=" C VAL N 88 " pdb=" CB VAL N 88 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.40e-01 ... (remaining 11129 not shown) Planarity restraints: 12716 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU N 181 " -0.050 5.00e-02 4.00e+02 7.48e-02 8.95e+00 pdb=" N PRO N 182 " 0.129 5.00e-02 4.00e+02 pdb=" CA PRO N 182 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO N 182 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY F 148 " -0.035 5.00e-02 4.00e+02 5.30e-02 4.50e+00 pdb=" N PRO F 149 " 0.092 5.00e-02 4.00e+02 pdb=" CA PRO F 149 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO F 149 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY g 148 " -0.030 5.00e-02 4.00e+02 4.60e-02 3.39e+00 pdb=" N PRO g 149 " 0.080 5.00e-02 4.00e+02 pdb=" CA PRO g 149 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO g 149 " -0.026 5.00e-02 4.00e+02 ... (remaining 12713 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 5914 2.74 - 3.28: 67370 3.28 - 3.82: 108320 3.82 - 4.36: 122567 4.36 - 4.90: 221710 Nonbonded interactions: 525881 Sorted by model distance: nonbonded pdb=" NE2 GLN d 277 " pdb=" OE2 GLU d 279 " model vdw 2.199 3.120 nonbonded pdb=" NE2 GLN L 277 " pdb=" OE2 GLU L 279 " model vdw 2.199 3.120 nonbonded pdb=" NE2 GLN O 277 " pdb=" OE2 GLU O 279 " model vdw 2.206 3.120 nonbonded pdb=" OE1 GLU L 181 " pdb=" NH2 ARG L 184 " model vdw 2.210 3.120 nonbonded pdb=" NE2 GLN g 277 " pdb=" OE2 GLU g 279 " model vdw 2.210 3.120 ... (remaining 525876 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' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'C' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'D' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'F' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'G' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'I' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'J' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'L' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'M' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'O' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'P' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'R' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'S' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'U' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'V' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'X' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'Y' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'a' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'b' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'd' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) selection = (chain 'e' and (resid 123 through 280 or resid 282 through 438)) selection = (chain 'g' and (resid 123 through 185 or (resid 186 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1)) or resid 187 through 280 or r \ esid 282 through 438)) } ncs_group { reference = (chain 'B' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'E' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'H' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'K' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'N' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'Q' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'T' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'W' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'Z' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'c' and (resid 60 through 280 or resid 282 through 438)) selection = (chain 'f' and (resid 60 through 280 or resid 282 through 438)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.820 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 2.040 Check model and map are aligned: 0.390 Set scattering table: 0.490 Process input model: 148.600 Find NCS groups from input model: 2.550 Set up NCS constraints: 0.360 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:2.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 162.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 70422 Z= 0.264 Angle : 0.703 9.071 95337 Z= 0.386 Chirality : 0.041 0.147 11132 Planarity : 0.004 0.075 12716 Dihedral : 12.721 88.108 26706 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 0.12 % Allowed : 0.09 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.09), residues: 8800 helix: 2.43 (0.10), residues: 2915 sheet: 0.35 (0.10), residues: 3190 loop : -1.83 (0.11), residues: 2695 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS W 94 PHE 0.027 0.002 PHE S 237 TYR 0.017 0.002 TYR Z 77 ARG 0.007 0.001 ARG a 184 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 470 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 461 time to evaluate : 6.089 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 94 HIS cc_start: 0.8554 (m-70) cc_final: 0.8086 (m-70) REVERT: C 377 MET cc_start: 0.7701 (mpp) cc_final: 0.7476 (mpp) REVERT: C 383 GLU cc_start: 0.7241 (mp0) cc_final: 0.6525 (mp0) REVERT: E 94 HIS cc_start: 0.7976 (m-70) cc_final: 0.7460 (m90) REVERT: E 196 HIS cc_start: 0.9362 (t70) cc_final: 0.9108 (t70) REVERT: E 377 MET cc_start: 0.8483 (mmm) cc_final: 0.7863 (mpp) REVERT: F 383 GLU cc_start: 0.7474 (mp0) cc_final: 0.6852 (mp0) REVERT: G 377 MET cc_start: 0.7804 (mpp) cc_final: 0.7236 (mpp) REVERT: G 435 SER cc_start: 0.9088 (t) cc_final: 0.8806 (m) REVERT: H 159 MET cc_start: 0.8528 (mmm) cc_final: 0.8319 (mmm) REVERT: H 377 MET cc_start: 0.8582 (mmm) cc_final: 0.8218 (mmp) REVERT: I 410 LYS cc_start: 0.9003 (tptp) cc_final: 0.8677 (tptp) REVERT: K 94 HIS cc_start: 0.8402 (m-70) cc_final: 0.7940 (m-70) REVERT: K 159 MET cc_start: 0.8681 (mmp) cc_final: 0.8302 (mmm) REVERT: M 220 LEU cc_start: 0.8600 (tt) cc_final: 0.8339 (tt) REVERT: M 410 LYS cc_start: 0.9040 (tptp) cc_final: 0.8702 (tptp) REVERT: N 94 HIS cc_start: 0.8247 (m-70) cc_final: 0.7696 (m-70) REVERT: O 383 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7667 (mp0) REVERT: Q 94 HIS cc_start: 0.8437 (m-70) cc_final: 0.7888 (m-70) REVERT: S 435 SER cc_start: 0.9153 (t) cc_final: 0.8738 (m) REVERT: T 94 HIS cc_start: 0.7957 (m-70) cc_final: 0.7456 (m-70) REVERT: T 383 GLU cc_start: 0.7280 (mp0) cc_final: 0.6608 (mp0) REVERT: T 409 MET cc_start: 0.8410 (mmt) cc_final: 0.8017 (mmt) REVERT: T 435 SER cc_start: 0.8864 (t) cc_final: 0.8555 (m) REVERT: U 383 GLU cc_start: 0.8253 (mt-10) cc_final: 0.7725 (mt-10) REVERT: V 435 SER cc_start: 0.9199 (t) cc_final: 0.8969 (m) REVERT: X 377 MET cc_start: 0.8093 (mpp) cc_final: 0.7585 (mpp) REVERT: X 383 GLU cc_start: 0.8372 (mt-10) cc_final: 0.7989 (mt-10) REVERT: X 410 LYS cc_start: 0.9079 (tptp) cc_final: 0.8651 (tptp) REVERT: Z 94 HIS cc_start: 0.8432 (m-70) cc_final: 0.7986 (m-70) REVERT: c 94 HIS cc_start: 0.8023 (m-70) cc_final: 0.7477 (m-70) REVERT: c 377 MET cc_start: 0.8820 (mmm) cc_final: 0.8605 (mmp) REVERT: f 94 HIS cc_start: 0.8217 (m-70) cc_final: 0.7693 (m-70) outliers start: 9 outliers final: 9 residues processed: 470 average time/residue: 0.6847 time to fit residues: 532.2055 Evaluate side-chains 379 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 370 time to evaluate : 6.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain J residue 186 LEU Chi-restraints excluded: chain M residue 186 LEU Chi-restraints excluded: chain S residue 186 LEU Chi-restraints excluded: chain V residue 186 LEU Chi-restraints excluded: chain Y residue 186 LEU Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain e residue 186 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 743 optimal weight: 8.9990 chunk 666 optimal weight: 9.9990 chunk 370 optimal weight: 8.9990 chunk 227 optimal weight: 9.9990 chunk 449 optimal weight: 5.9990 chunk 356 optimal weight: 5.9990 chunk 689 optimal weight: 2.9990 chunk 266 optimal weight: 6.9990 chunk 419 optimal weight: 3.9990 chunk 513 optimal weight: 50.0000 chunk 799 optimal weight: 8.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 HIS A 218 HIS C 133 GLN E 196 HIS F 133 GLN G 196 HIS H 196 HIS I 133 GLN ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 215 GLN M 196 HIS O 133 GLN P 133 GLN P 215 GLN S 277 GLN T 196 HIS W 196 HIS X 133 GLN a 133 GLN b 215 GLN d 133 GLN e 133 GLN e 218 HIS g 133 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4089 r_free = 0.4089 target = 0.098801 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.064307 restraints weight = 484457.918| |-----------------------------------------------------------------------------| r_work (start): 0.3402 rms_B_bonded: 4.97 r_work (final): 0.3402 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3400 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3400 r_free = 0.3400 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3403 r_free = 0.3403 target_work(ls_wunit_k1) = 0.072 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| r_final: 0.3403 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 moved from start: 0.1329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 70422 Z= 0.340 Angle : 0.680 9.489 95337 Z= 0.346 Chirality : 0.043 0.151 11132 Planarity : 0.004 0.057 12716 Dihedral : 5.173 50.635 9731 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 0.30 % Allowed : 4.10 % Favored : 95.61 % 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: 0.44 (0.09), residues: 8800 helix: 2.16 (0.10), residues: 2948 sheet: 0.30 (0.09), residues: 3245 loop : -1.95 (0.12), residues: 2607 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HIS e 218 PHE 0.018 0.002 PHE Z 237 TYR 0.036 0.003 TYR f 132 ARG 0.007 0.001 ARG d 370 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 413 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 390 time to evaluate : 6.688 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: B 94 HIS cc_start: 0.8693 (m-70) cc_final: 0.8277 (m-70) REVERT: C 383 GLU cc_start: 0.7356 (mp0) cc_final: 0.6535 (mp0) REVERT: D 410 LYS cc_start: 0.9319 (tppt) cc_final: 0.9111 (tppt) REVERT: E 73 MET cc_start: 0.8041 (mmm) cc_final: 0.7728 (mpp) REVERT: E 94 HIS cc_start: 0.8611 (m-70) cc_final: 0.8247 (m-70) REVERT: E 377 MET cc_start: 0.8698 (mmm) cc_final: 0.8496 (mmp) REVERT: E 383 GLU cc_start: 0.7391 (mp0) cc_final: 0.6692 (mp0) REVERT: F 383 GLU cc_start: 0.7409 (mp0) cc_final: 0.6659 (mp0) REVERT: G 435 SER cc_start: 0.9150 (t) cc_final: 0.8836 (m) REVERT: H 383 GLU cc_start: 0.7584 (mp0) cc_final: 0.6965 (mp0) REVERT: I 377 MET cc_start: 0.8617 (mmm) cc_final: 0.8416 (mmp) REVERT: I 410 LYS cc_start: 0.9188 (tptp) cc_final: 0.8767 (tptp) REVERT: K 94 HIS cc_start: 0.8807 (m-70) cc_final: 0.8435 (m-70) REVERT: K 159 MET cc_start: 0.8694 (mmp) cc_final: 0.8324 (mmm) REVERT: L 377 MET cc_start: 0.8652 (mmm) cc_final: 0.8446 (mmp) REVERT: M 410 LYS cc_start: 0.9293 (tptp) cc_final: 0.9082 (tppt) REVERT: N 73 MET cc_start: 0.8159 (mmm) cc_final: 0.7882 (mpp) REVERT: N 94 HIS cc_start: 0.8886 (m-70) cc_final: 0.8460 (m-70) REVERT: N 377 MET cc_start: 0.8902 (mmm) cc_final: 0.8673 (mmm) REVERT: P 377 MET cc_start: 0.8958 (mmm) cc_final: 0.8727 (mmp) REVERT: Q 94 HIS cc_start: 0.8848 (m-70) cc_final: 0.8393 (m-70) REVERT: S 435 SER cc_start: 0.9170 (t) cc_final: 0.8761 (m) REVERT: T 94 HIS cc_start: 0.8595 (m-70) cc_final: 0.8179 (m-70) REVERT: T 383 GLU cc_start: 0.7436 (mp0) cc_final: 0.6741 (mp0) REVERT: T 409 MET cc_start: 0.8411 (mmt) cc_final: 0.8075 (mmt) REVERT: U 383 GLU cc_start: 0.8417 (mt-10) cc_final: 0.7458 (mp0) REVERT: V 377 MET cc_start: 0.8828 (mmm) cc_final: 0.8575 (mmp) REVERT: V 410 LYS cc_start: 0.9350 (tppt) cc_final: 0.9144 (tptp) REVERT: W 94 HIS cc_start: 0.8662 (m-70) cc_final: 0.8294 (m-70) REVERT: X 410 LYS cc_start: 0.9218 (tptp) cc_final: 0.8865 (tptp) REVERT: Y 383 GLU cc_start: 0.8321 (mt-10) cc_final: 0.7891 (mt-10) REVERT: Z 94 HIS cc_start: 0.8783 (m-70) cc_final: 0.8436 (m-70) REVERT: b 410 LYS cc_start: 0.9370 (tppt) cc_final: 0.9159 (tppt) REVERT: c 94 HIS cc_start: 0.8605 (m-70) cc_final: 0.8119 (m-70) REVERT: d 377 MET cc_start: 0.8743 (mmm) cc_final: 0.8412 (mmp) REVERT: e 383 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7839 (mt-10) REVERT: f 94 HIS cc_start: 0.8786 (m-70) cc_final: 0.8338 (m-70) REVERT: f 383 GLU cc_start: 0.7583 (mp0) cc_final: 0.7126 (mp0) REVERT: g 231 ASN cc_start: 0.8404 (m110) cc_final: 0.8132 (p0) outliers start: 23 outliers final: 19 residues processed: 408 average time/residue: 0.7575 time to fit residues: 512.6725 Evaluate side-chains 389 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 370 time to evaluate : 7.355 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain J residue 186 LEU Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain M residue 186 LEU Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain S residue 186 LEU Chi-restraints excluded: chain T residue 178 VAL Chi-restraints excluded: chain V residue 186 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain Y residue 186 LEU Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 259 ASN Chi-restraints excluded: chain e residue 186 LEU Chi-restraints excluded: chain f residue 178 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 715 optimal weight: 2.9990 chunk 615 optimal weight: 0.5980 chunk 164 optimal weight: 6.9990 chunk 554 optimal weight: 2.9990 chunk 533 optimal weight: 0.8980 chunk 776 optimal weight: 4.9990 chunk 355 optimal weight: 40.0000 chunk 283 optimal weight: 10.0000 chunk 871 optimal weight: 2.9990 chunk 51 optimal weight: 10.0000 chunk 49 optimal weight: 1.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 133 GLN G 133 GLN M 133 GLN W 411 GLN b 133 GLN c 196 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4118 r_free = 0.4118 target = 0.100885 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.066500 restraints weight = 503455.074| |-----------------------------------------------------------------------------| r_work (start): 0.3450 rms_B_bonded: 5.11 r_work: 0.3338 rms_B_bonded: 5.09 restraints_weight: 2.0000 r_work (final): 0.3338 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3339 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3339 r_free = 0.3339 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3338 r_free = 0.3338 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.03 number of occupancies < 0.1: 14 | |-----------------------------------------------------------------------------| r_final: 0.3338 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7965 moved from start: 0.1557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 70422 Z= 0.175 Angle : 0.592 11.198 95337 Z= 0.292 Chirality : 0.041 0.155 11132 Planarity : 0.003 0.047 12716 Dihedral : 4.725 49.206 9731 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 0.27 % Allowed : 5.19 % Favored : 94.54 % 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: 0.74 (0.09), residues: 8800 helix: 2.41 (0.10), residues: 2948 sheet: 0.59 (0.09), residues: 3245 loop : -1.98 (0.11), residues: 2607 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS N 94 PHE 0.011 0.001 PHE e 237 TYR 0.035 0.002 TYR Z 132 ARG 0.007 0.001 ARG d 228 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 432 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 411 time to evaluate : 6.190 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: B 94 HIS cc_start: 0.8551 (m-70) cc_final: 0.8077 (m-70) REVERT: C 383 GLU cc_start: 0.7393 (mp0) cc_final: 0.6618 (mp0) REVERT: E 73 MET cc_start: 0.8149 (mmm) cc_final: 0.7848 (mpp) REVERT: E 94 HIS cc_start: 0.8438 (m-70) cc_final: 0.8037 (m-70) REVERT: E 383 GLU cc_start: 0.7538 (mp0) cc_final: 0.6770 (mp0) REVERT: F 377 MET cc_start: 0.8289 (mpp) cc_final: 0.7774 (mpp) REVERT: F 383 GLU cc_start: 0.7383 (mp0) cc_final: 0.6634 (mp0) REVERT: G 435 SER cc_start: 0.8741 (t) cc_final: 0.8434 (m) REVERT: H 383 GLU cc_start: 0.7728 (mp0) cc_final: 0.7365 (mp0) REVERT: I 410 LYS cc_start: 0.9083 (tptp) cc_final: 0.8748 (tptp) REVERT: K 94 HIS cc_start: 0.8565 (m-70) cc_final: 0.8106 (m-70) REVERT: K 159 MET cc_start: 0.8473 (mmp) cc_final: 0.8136 (mmm) REVERT: L 377 MET cc_start: 0.9065 (mmm) cc_final: 0.8787 (mmp) REVERT: L 410 LYS cc_start: 0.9397 (mmmt) cc_final: 0.8952 (tptp) REVERT: M 410 LYS cc_start: 0.9199 (tptp) cc_final: 0.8805 (tptp) REVERT: N 73 MET cc_start: 0.8207 (mmm) cc_final: 0.7942 (mpp) REVERT: N 94 HIS cc_start: 0.8735 (m-70) cc_final: 0.8246 (m-70) REVERT: N 377 MET cc_start: 0.9280 (mmm) cc_final: 0.9026 (mmm) REVERT: P 377 MET cc_start: 0.9127 (mmm) cc_final: 0.8841 (mmp) REVERT: P 383 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7918 (mt-10) REVERT: Q 94 HIS cc_start: 0.8724 (m-70) cc_final: 0.8222 (m-70) REVERT: S 435 SER cc_start: 0.9085 (t) cc_final: 0.8642 (m) REVERT: T 94 HIS cc_start: 0.8366 (m-70) cc_final: 0.7910 (m-70) REVERT: U 383 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8241 (mt-10) REVERT: V 377 MET cc_start: 0.9142 (mmm) cc_final: 0.8914 (mmp) REVERT: V 435 SER cc_start: 0.8854 (t) cc_final: 0.8496 (m) REVERT: W 94 HIS cc_start: 0.8462 (m-70) cc_final: 0.8035 (m-70) REVERT: X 410 LYS cc_start: 0.9119 (tptp) cc_final: 0.8792 (tptp) REVERT: Y 383 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7753 (mt-10) REVERT: Z 94 HIS cc_start: 0.8627 (m-70) cc_final: 0.8219 (m-70) REVERT: Z 383 GLU cc_start: 0.8397 (pt0) cc_final: 0.8072 (pt0) REVERT: a 410 LYS cc_start: 0.9289 (tppt) cc_final: 0.9065 (tptp) REVERT: b 410 LYS cc_start: 0.9324 (tppt) cc_final: 0.9077 (tptp) REVERT: c 94 HIS cc_start: 0.8294 (m-70) cc_final: 0.7786 (m-70) REVERT: c 383 GLU cc_start: 0.7319 (mp0) cc_final: 0.6652 (mp0) REVERT: d 377 MET cc_start: 0.9195 (mmm) cc_final: 0.8902 (mmp) REVERT: e 383 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7371 (mt-10) REVERT: f 94 HIS cc_start: 0.8622 (m-70) cc_final: 0.8134 (m-70) REVERT: f 383 GLU cc_start: 0.7694 (mp0) cc_final: 0.7137 (mp0) outliers start: 21 outliers final: 21 residues processed: 427 average time/residue: 0.7377 time to fit residues: 517.1262 Evaluate side-chains 395 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 374 time to evaluate : 7.537 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain J residue 186 LEU Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain M residue 186 LEU Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain P residue 410 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain S residue 186 LEU Chi-restraints excluded: chain T residue 156 HIS Chi-restraints excluded: chain V residue 186 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 156 HIS Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Y residue 186 LEU Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain e residue 186 LEU Chi-restraints excluded: chain f residue 178 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 721 optimal weight: 6.9990 chunk 60 optimal weight: 4.9990 chunk 96 optimal weight: 1.9990 chunk 508 optimal weight: 40.0000 chunk 617 optimal weight: 0.5980 chunk 311 optimal weight: 10.0000 chunk 198 optimal weight: 40.0000 chunk 790 optimal weight: 6.9990 chunk 591 optimal weight: 30.0000 chunk 449 optimal weight: 8.9990 chunk 140 optimal weight: 2.9990 overall best weight: 3.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 218 HIS J 218 HIS M 434 ASN P 133 GLN S 133 GLN V 133 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4100 r_free = 0.4100 target = 0.099659 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.065178 restraints weight = 503037.037| |-----------------------------------------------------------------------------| r_work (start): 0.3419 rms_B_bonded: 5.08 r_work (final): 0.3419 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3418 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3418 r_free = 0.3418 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.03 number of occupancies < 0.1: 14 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3419 r_free = 0.3419 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| r_final: 0.3419 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.1813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 70422 Z= 0.243 Angle : 0.603 9.111 95337 Z= 0.299 Chirality : 0.041 0.154 11132 Planarity : 0.003 0.046 12716 Dihedral : 4.594 34.676 9731 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.96 % Favored : 96.04 % Rotamer: Outliers : 0.31 % Allowed : 5.68 % Favored : 94.01 % 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: 0.73 (0.09), residues: 8800 helix: 2.43 (0.10), residues: 2948 sheet: 0.57 (0.09), residues: 3245 loop : -1.99 (0.11), residues: 2607 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS R 218 PHE 0.018 0.002 PHE A 237 TYR 0.041 0.002 TYR c 132 ARG 0.006 0.001 ARG K 228 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 404 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 380 time to evaluate : 6.151 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: B 94 HIS cc_start: 0.8622 (m-70) cc_final: 0.8167 (m-70) REVERT: B 196 HIS cc_start: 0.9291 (t-90) cc_final: 0.9067 (t-170) REVERT: B 383 GLU cc_start: 0.7661 (mp0) cc_final: 0.7066 (mp0) REVERT: C 383 GLU cc_start: 0.7601 (mp0) cc_final: 0.6812 (mp0) REVERT: D 410 LYS cc_start: 0.9332 (tppt) cc_final: 0.9087 (tppt) REVERT: E 73 MET cc_start: 0.8091 (mmm) cc_final: 0.7879 (mpp) REVERT: E 94 HIS cc_start: 0.8660 (m-70) cc_final: 0.8294 (m-70) REVERT: E 383 GLU cc_start: 0.7525 (mp0) cc_final: 0.6886 (mp0) REVERT: F 377 MET cc_start: 0.7858 (mpp) cc_final: 0.7252 (mpp) REVERT: F 383 GLU cc_start: 0.7517 (mp0) cc_final: 0.6748 (mp0) REVERT: G 435 SER cc_start: 0.9133 (t) cc_final: 0.8836 (m) REVERT: H 383 GLU cc_start: 0.7608 (mp0) cc_final: 0.7015 (mp0) REVERT: I 410 LYS cc_start: 0.9213 (tptp) cc_final: 0.8785 (tptp) REVERT: K 94 HIS cc_start: 0.8787 (m-70) cc_final: 0.8399 (m-70) REVERT: K 159 MET cc_start: 0.8711 (mmp) cc_final: 0.8279 (mmm) REVERT: K 420 MET cc_start: 0.9251 (OUTLIER) cc_final: 0.9018 (ptp) REVERT: L 410 LYS cc_start: 0.9448 (mmmt) cc_final: 0.8908 (tptp) REVERT: M 410 LYS cc_start: 0.9321 (tptp) cc_final: 0.9110 (tppt) REVERT: N 73 MET cc_start: 0.8201 (mmm) cc_final: 0.8001 (mpp) REVERT: N 94 HIS cc_start: 0.8872 (m-70) cc_final: 0.8452 (m-70) REVERT: N 377 MET cc_start: 0.8874 (mmm) cc_final: 0.8637 (mmm) REVERT: N 383 GLU cc_start: 0.8401 (pt0) cc_final: 0.7952 (pt0) REVERT: P 383 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7941 (mt-10) REVERT: Q 94 HIS cc_start: 0.8839 (m-70) cc_final: 0.8381 (m-70) REVERT: Q 383 GLU cc_start: 0.7323 (mp0) cc_final: 0.6583 (mp0) REVERT: S 435 SER cc_start: 0.9134 (t) cc_final: 0.8829 (m) REVERT: T 94 HIS cc_start: 0.8567 (m-70) cc_final: 0.8139 (m-70) REVERT: T 383 GLU cc_start: 0.7618 (mp0) cc_final: 0.6983 (mp0) REVERT: U 409 MET cc_start: 0.8650 (mmm) cc_final: 0.8330 (mmt) REVERT: V 435 SER cc_start: 0.9091 (t) cc_final: 0.8736 (m) REVERT: W 94 HIS cc_start: 0.8710 (m-70) cc_final: 0.8332 (m-70) REVERT: W 383 GLU cc_start: 0.7544 (mp0) cc_final: 0.6872 (mp0) REVERT: X 410 LYS cc_start: 0.9227 (tptp) cc_final: 0.8892 (tptp) REVERT: Y 383 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7803 (mt-10) REVERT: Z 94 HIS cc_start: 0.8715 (m-70) cc_final: 0.8325 (m-70) REVERT: Z 383 GLU cc_start: 0.8297 (pt0) cc_final: 0.7932 (pt0) REVERT: a 410 LYS cc_start: 0.9332 (tppt) cc_final: 0.9120 (tptp) REVERT: b 410 LYS cc_start: 0.9486 (tppt) cc_final: 0.9226 (tptp) REVERT: c 94 HIS cc_start: 0.8502 (m-70) cc_final: 0.8014 (m-70) REVERT: c 383 GLU cc_start: 0.7644 (mp0) cc_final: 0.7046 (mp0) REVERT: e 383 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7861 (mt-10) REVERT: f 94 HIS cc_start: 0.8758 (m-70) cc_final: 0.8355 (m-70) REVERT: f 383 GLU cc_start: 0.7610 (mp0) cc_final: 0.7205 (mp0) outliers start: 24 outliers final: 20 residues processed: 393 average time/residue: 0.7194 time to fit residues: 464.5085 Evaluate side-chains 385 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 364 time to evaluate : 6.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain D residue 218 HIS Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain J residue 218 HIS Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain K residue 420 MET Chi-restraints excluded: chain M residue 186 LEU Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 156 HIS Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 156 HIS Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain e residue 186 LEU Chi-restraints excluded: chain f residue 178 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 817 optimal weight: 7.9990 chunk 843 optimal weight: 9.9990 chunk 333 optimal weight: 9.9990 chunk 31 optimal weight: 8.9990 chunk 807 optimal weight: 5.9990 chunk 713 optimal weight: 3.9990 chunk 189 optimal weight: 10.0000 chunk 107 optimal weight: 4.9990 chunk 592 optimal weight: 9.9990 chunk 422 optimal weight: 20.0000 chunk 708 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 218 HIS D 196 HIS I 218 HIS ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 218 HIS M 434 ASN Q 196 HIS ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 215 GLN d 218 HIS e 196 HIS f 196 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4075 r_free = 0.4075 target = 0.098796 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.064701 restraints weight = 472850.032| |-----------------------------------------------------------------------------| r_work (start): 0.3417 rms_B_bonded: 4.92 r_work: 0.3299 rms_B_bonded: 4.56 restraints_weight: 0.5000 r_work (final): 0.3299 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3319 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3319 r_free = 0.3319 target_work(ls_wunit_k1) = 0.074 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3318 r_free = 0.3318 target_work(ls_wunit_k1) = 0.074 | | occupancies: max = 1.00 min = 0.15 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3318 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7981 moved from start: 0.2189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 70422 Z= 0.398 Angle : 0.669 11.667 95337 Z= 0.338 Chirality : 0.043 0.170 11132 Planarity : 0.004 0.047 12716 Dihedral : 4.882 26.380 9717 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 0.49 % Allowed : 6.44 % Favored : 93.07 % 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: 0.39 (0.09), residues: 8800 helix: 2.18 (0.09), residues: 2970 sheet: 0.23 (0.10), residues: 3212 loop : -2.00 (0.12), residues: 2618 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.002 HIS J 218 PHE 0.023 0.002 PHE A 237 TYR 0.043 0.003 TYR K 132 ARG 0.005 0.001 ARG M 154 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 412 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 374 time to evaluate : 6.131 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: A 383 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7994 (mt-10) REVERT: B 94 HIS cc_start: 0.8689 (m-70) cc_final: 0.8243 (m-70) REVERT: B 383 GLU cc_start: 0.7520 (mp0) cc_final: 0.6925 (mp0) REVERT: C 383 GLU cc_start: 0.7367 (mp0) cc_final: 0.6610 (mp0) REVERT: D 410 LYS cc_start: 0.9422 (tppt) cc_final: 0.9166 (tptp) REVERT: E 94 HIS cc_start: 0.8607 (m-70) cc_final: 0.8163 (m-70) REVERT: E 383 GLU cc_start: 0.7423 (mp0) cc_final: 0.6714 (mp0) REVERT: F 377 MET cc_start: 0.8422 (mpp) cc_final: 0.7672 (mpp) REVERT: F 383 GLU cc_start: 0.7460 (mp0) cc_final: 0.6700 (mp0) REVERT: H 383 GLU cc_start: 0.7490 (mp0) cc_final: 0.6990 (mp0) REVERT: I 377 MET cc_start: 0.8995 (mmm) cc_final: 0.8674 (mmp) REVERT: I 410 LYS cc_start: 0.9176 (tptp) cc_final: 0.8804 (tptp) REVERT: K 94 HIS cc_start: 0.8621 (m-70) cc_final: 0.8167 (m-70) REVERT: K 159 MET cc_start: 0.8695 (mmp) cc_final: 0.8409 (mmm) REVERT: M 409 MET cc_start: 0.8444 (mmp) cc_final: 0.8212 (mmt) REVERT: M 410 LYS cc_start: 0.9266 (tptp) cc_final: 0.9053 (tppt) REVERT: N 73 MET cc_start: 0.8173 (mmm) cc_final: 0.7968 (mpp) REVERT: N 94 HIS cc_start: 0.8766 (m-70) cc_final: 0.8272 (m-70) REVERT: N 383 GLU cc_start: 0.8311 (pt0) cc_final: 0.7749 (pt0) REVERT: P 383 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7609 (mt-10) REVERT: Q 94 HIS cc_start: 0.8730 (m-70) cc_final: 0.8237 (m-70) REVERT: Q 383 GLU cc_start: 0.7293 (mp0) cc_final: 0.6629 (mp0) REVERT: T 77 TYR cc_start: 0.8648 (p90) cc_final: 0.8184 (p90) REVERT: T 94 HIS cc_start: 0.8488 (m-70) cc_final: 0.8016 (m-70) REVERT: T 383 GLU cc_start: 0.7603 (mp0) cc_final: 0.7001 (mp0) REVERT: W 94 HIS cc_start: 0.8486 (m-70) cc_final: 0.8023 (m-70) REVERT: W 383 GLU cc_start: 0.7306 (mp0) cc_final: 0.6801 (mp0) REVERT: X 410 LYS cc_start: 0.9099 (tptp) cc_final: 0.8796 (tptp) REVERT: Y 383 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7790 (mt-10) REVERT: Z 94 HIS cc_start: 0.8711 (m-70) cc_final: 0.8284 (m-70) REVERT: Z 383 GLU cc_start: 0.8357 (pt0) cc_final: 0.7992 (pt0) REVERT: Z 420 MET cc_start: 0.9182 (ttp) cc_final: 0.8927 (ptm) REVERT: a 377 MET cc_start: 0.9010 (mmm) cc_final: 0.8809 (mmp) REVERT: a 410 LYS cc_start: 0.9340 (tppt) cc_final: 0.9069 (tptp) REVERT: b 410 LYS cc_start: 0.9474 (tppt) cc_final: 0.9191 (tptp) REVERT: b 420 MET cc_start: 0.8453 (ptp) cc_final: 0.8188 (ptp) REVERT: c 94 HIS cc_start: 0.8477 (m-70) cc_final: 0.7930 (m-70) REVERT: c 383 GLU cc_start: 0.7292 (mp0) cc_final: 0.6835 (mp0) REVERT: e 383 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7596 (mt-10) REVERT: f 94 HIS cc_start: 0.8664 (m-70) cc_final: 0.8178 (m-70) REVERT: f 383 GLU cc_start: 0.7594 (mp0) cc_final: 0.7212 (mp0) outliers start: 38 outliers final: 25 residues processed: 395 average time/residue: 0.7260 time to fit residues: 469.1581 Evaluate side-chains 383 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 358 time to evaluate : 5.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 218 HIS Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain G residue 410 LYS Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain I residue 151 LYS Chi-restraints excluded: chain J residue 218 HIS Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain U residue 425 LYS Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain X residue 151 LYS Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain a residue 151 LYS Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain g residue 151 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 790 optimal weight: 5.9990 chunk 51 optimal weight: 4.9990 chunk 699 optimal weight: 6.9990 chunk 554 optimal weight: 3.9990 chunk 602 optimal weight: 3.9990 chunk 543 optimal weight: 10.0000 chunk 108 optimal weight: 8.9990 chunk 438 optimal weight: 1.9990 chunk 152 optimal weight: 3.9990 chunk 667 optimal weight: 40.0000 chunk 24 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 215 GLN O 218 HIS b 215 GLN f 209 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.100203 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 77)----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.066176 restraints weight = 450168.871| |-----------------------------------------------------------------------------| r_work (start): 0.3448 rms_B_bonded: 4.83 r_work: 0.3301 rms_B_bonded: 4.59 restraints_weight: 0.5000 r_work (final): 0.3301 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3313 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3313 r_free = 0.3313 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.15 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3312 r_free = 0.3312 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3312 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.2285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 70422 Z= 0.257 Angle : 0.616 10.281 95337 Z= 0.305 Chirality : 0.041 0.255 11132 Planarity : 0.003 0.044 12716 Dihedral : 4.623 26.188 9713 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 0.57 % Allowed : 6.71 % Favored : 92.72 % 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: 0.61 (0.09), residues: 8800 helix: 2.39 (0.10), residues: 2970 sheet: 0.42 (0.10), residues: 3201 loop : -2.01 (0.12), residues: 2629 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS J 218 PHE 0.014 0.001 PHE A 237 TYR 0.039 0.002 TYR f 132 ARG 0.006 0.001 ARG K 228 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 415 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 371 time to evaluate : 6.037 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 383 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8135 (mt-10) REVERT: B 94 HIS cc_start: 0.8572 (m-70) cc_final: 0.8222 (m-70) REVERT: B 383 GLU cc_start: 0.7825 (mp0) cc_final: 0.7123 (mp0) REVERT: C 383 GLU cc_start: 0.7838 (mp0) cc_final: 0.6980 (mp0) REVERT: D 410 LYS cc_start: 0.9445 (tppt) cc_final: 0.9174 (tppt) REVERT: E 94 HIS cc_start: 0.8585 (m-70) cc_final: 0.8158 (m-70) REVERT: E 383 GLU cc_start: 0.7672 (mp0) cc_final: 0.6911 (mp0) REVERT: F 377 MET cc_start: 0.8437 (mpp) cc_final: 0.7718 (mpp) REVERT: F 383 GLU cc_start: 0.7956 (mp0) cc_final: 0.7111 (mp0) REVERT: H 383 GLU cc_start: 0.7735 (mp0) cc_final: 0.7211 (mp0) REVERT: I 377 MET cc_start: 0.9027 (mmm) cc_final: 0.8742 (mmp) REVERT: I 410 LYS cc_start: 0.9278 (tptp) cc_final: 0.8933 (tptp) REVERT: K 94 HIS cc_start: 0.8601 (m-70) cc_final: 0.8149 (m-70) REVERT: K 159 MET cc_start: 0.8670 (mmp) cc_final: 0.8308 (mmm) REVERT: K 409 MET cc_start: 0.8552 (mmt) cc_final: 0.8232 (mmt) REVERT: L 409 MET cc_start: 0.8611 (mmt) cc_final: 0.8352 (mmt) REVERT: M 409 MET cc_start: 0.8758 (mmp) cc_final: 0.8518 (mmt) REVERT: M 410 LYS cc_start: 0.9370 (tptp) cc_final: 0.9146 (tppt) REVERT: N 73 MET cc_start: 0.8069 (mmm) cc_final: 0.7852 (mpp) REVERT: N 94 HIS cc_start: 0.8619 (m-70) cc_final: 0.8093 (m-70) REVERT: N 383 GLU cc_start: 0.8529 (pt0) cc_final: 0.7949 (pt0) REVERT: O 218 HIS cc_start: 0.8050 (p-80) cc_final: 0.7848 (p90) REVERT: P 383 GLU cc_start: 0.8495 (mt-10) cc_final: 0.8153 (mt-10) REVERT: Q 73 MET cc_start: 0.8007 (mpp) cc_final: 0.7244 (pmm) REVERT: Q 94 HIS cc_start: 0.8752 (m-70) cc_final: 0.8282 (m-70) REVERT: Q 383 GLU cc_start: 0.7582 (mp0) cc_final: 0.6948 (mp0) REVERT: S 435 SER cc_start: 0.9117 (t) cc_final: 0.8726 (m) REVERT: T 73 MET cc_start: 0.8062 (mmm) cc_final: 0.7756 (mpp) REVERT: T 94 HIS cc_start: 0.8602 (m-70) cc_final: 0.8171 (m-70) REVERT: T 383 GLU cc_start: 0.7799 (mp0) cc_final: 0.7016 (mp0) REVERT: W 94 HIS cc_start: 0.8435 (m-70) cc_final: 0.7975 (m-70) REVERT: W 383 GLU cc_start: 0.7876 (mp0) cc_final: 0.7232 (mp0) REVERT: X 410 LYS cc_start: 0.9266 (tptp) cc_final: 0.8978 (tptp) REVERT: Y 383 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8254 (mt-10) REVERT: Z 94 HIS cc_start: 0.8609 (m-70) cc_final: 0.8167 (m-70) REVERT: Z 383 GLU cc_start: 0.8527 (pt0) cc_final: 0.8266 (pt0) REVERT: Z 420 MET cc_start: 0.9211 (ttp) cc_final: 0.8951 (ptm) REVERT: a 377 MET cc_start: 0.9015 (mmm) cc_final: 0.8785 (mmp) REVERT: a 410 LYS cc_start: 0.9389 (tppt) cc_final: 0.9098 (tptp) REVERT: b 410 LYS cc_start: 0.9518 (tppt) cc_final: 0.9250 (tptp) REVERT: c 94 HIS cc_start: 0.8513 (m-70) cc_final: 0.7987 (m-70) REVERT: c 383 GLU cc_start: 0.7882 (mp0) cc_final: 0.7289 (mp0) REVERT: e 383 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8172 (mt-10) REVERT: f 94 HIS cc_start: 0.8619 (m-70) cc_final: 0.8242 (m-70) REVERT: f 383 GLU cc_start: 0.7725 (mp0) cc_final: 0.7319 (mp0) outliers start: 44 outliers final: 26 residues processed: 403 average time/residue: 0.7466 time to fit residues: 498.9499 Evaluate side-chains 385 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 359 time to evaluate : 7.103 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain I residue 151 LYS Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain U residue 425 LYS Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain e residue 179 THR Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain g residue 151 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 875 optimal weight: 5.9990 chunk 799 optimal weight: 10.0000 chunk 147 optimal weight: 8.9990 chunk 708 optimal weight: 7.9990 chunk 663 optimal weight: 6.9990 chunk 146 optimal weight: 1.9990 chunk 478 optimal weight: 7.9990 chunk 841 optimal weight: 2.9990 chunk 42 optimal weight: 4.9990 chunk 363 optimal weight: 10.0000 chunk 650 optimal weight: 5.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 218 HIS d 218 HIS g 218 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.099764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.065630 restraints weight = 470497.191| |-----------------------------------------------------------------------------| r_work (start): 0.3437 rms_B_bonded: 4.95 r_work (final): 0.3437 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3438 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3438 r_free = 0.3438 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3440 r_free = 0.3440 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| r_final: 0.3440 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 moved from start: 0.2417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 70422 Z= 0.288 Angle : 0.625 10.883 95337 Z= 0.309 Chirality : 0.042 0.313 11132 Planarity : 0.003 0.044 12716 Dihedral : 4.629 26.182 9713 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 0.72 % Allowed : 6.76 % Favored : 92.52 % 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: 0.61 (0.09), residues: 8800 helix: 2.40 (0.09), residues: 2970 sheet: 0.39 (0.10), residues: 3201 loop : -2.00 (0.12), residues: 2629 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS J 218 PHE 0.016 0.002 PHE A 237 TYR 0.046 0.002 TYR W 132 ARG 0.006 0.001 ARG K 228 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 425 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 369 time to evaluate : 6.081 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: A 383 GLU cc_start: 0.8299 (mt-10) cc_final: 0.7850 (mt-10) REVERT: B 73 MET cc_start: 0.8058 (mmm) cc_final: 0.7813 (mpp) REVERT: B 94 HIS cc_start: 0.8611 (m-70) cc_final: 0.8263 (m-70) REVERT: B 383 GLU cc_start: 0.7734 (mp0) cc_final: 0.7121 (mp0) REVERT: C 383 GLU cc_start: 0.7621 (mp0) cc_final: 0.6781 (mp0) REVERT: D 410 LYS cc_start: 0.9485 (tppt) cc_final: 0.9249 (tptp) REVERT: E 94 HIS cc_start: 0.8646 (m-70) cc_final: 0.8301 (m-70) REVERT: E 383 GLU cc_start: 0.7487 (mp0) cc_final: 0.6770 (mp0) REVERT: F 377 MET cc_start: 0.7971 (mpp) cc_final: 0.7166 (mpp) REVERT: F 383 GLU cc_start: 0.7701 (mp0) cc_final: 0.6867 (mp0) REVERT: G 383 GLU cc_start: 0.8350 (mt-10) cc_final: 0.7909 (mt-10) REVERT: H 383 GLU cc_start: 0.7620 (mp0) cc_final: 0.7129 (mp0) REVERT: I 410 LYS cc_start: 0.9267 (tptp) cc_final: 0.8912 (tptp) REVERT: K 73 MET cc_start: 0.8458 (mmm) cc_final: 0.8098 (mpp) REVERT: K 94 HIS cc_start: 0.8648 (m-70) cc_final: 0.8237 (m-70) REVERT: K 159 MET cc_start: 0.8781 (mmp) cc_final: 0.8431 (mmm) REVERT: K 409 MET cc_start: 0.8509 (mmt) cc_final: 0.8179 (mmt) REVERT: L 409 MET cc_start: 0.8623 (mmt) cc_final: 0.8379 (mmt) REVERT: M 409 MET cc_start: 0.8722 (mmp) cc_final: 0.8456 (mmt) REVERT: M 410 LYS cc_start: 0.9331 (tptp) cc_final: 0.9110 (tppt) REVERT: N 94 HIS cc_start: 0.8689 (m-70) cc_final: 0.8202 (m-70) REVERT: O 151 LYS cc_start: 0.9221 (mmmm) cc_final: 0.8743 (mmmt) REVERT: O 377 MET cc_start: 0.8726 (mmm) cc_final: 0.8515 (mmp) REVERT: P 383 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7842 (mt-10) REVERT: Q 73 MET cc_start: 0.8115 (mpp) cc_final: 0.7290 (pmm) REVERT: Q 94 HIS cc_start: 0.8718 (m-70) cc_final: 0.8242 (m-70) REVERT: Q 159 MET cc_start: 0.8720 (mmp) cc_final: 0.8434 (mmp) REVERT: Q 383 GLU cc_start: 0.7466 (mp0) cc_final: 0.6882 (mp0) REVERT: S 409 MET cc_start: 0.8252 (mmt) cc_final: 0.7983 (mmt) REVERT: S 435 SER cc_start: 0.9072 (t) cc_final: 0.8869 (m) REVERT: T 94 HIS cc_start: 0.8598 (m-70) cc_final: 0.8195 (m-70) REVERT: T 383 GLU cc_start: 0.7695 (mp0) cc_final: 0.7010 (mp0) REVERT: U 409 MET cc_start: 0.8505 (mmt) cc_final: 0.8297 (mmt) REVERT: W 94 HIS cc_start: 0.8590 (m-70) cc_final: 0.8168 (m-70) REVERT: W 383 GLU cc_start: 0.7575 (mp0) cc_final: 0.7011 (mp0) REVERT: X 410 LYS cc_start: 0.9200 (tptp) cc_final: 0.8931 (tptp) REVERT: Y 383 GLU cc_start: 0.8301 (mt-10) cc_final: 0.7978 (mt-10) REVERT: Z 94 HIS cc_start: 0.8687 (m-70) cc_final: 0.8258 (m-70) REVERT: Z 383 GLU cc_start: 0.8364 (pt0) cc_final: 0.8062 (pt0) REVERT: Z 420 MET cc_start: 0.9202 (ttp) cc_final: 0.8818 (ptm) REVERT: a 377 MET cc_start: 0.8707 (mmm) cc_final: 0.8479 (mmp) REVERT: a 410 LYS cc_start: 0.9384 (tppt) cc_final: 0.9074 (tptp) REVERT: b 410 LYS cc_start: 0.9546 (tppt) cc_final: 0.9276 (tptp) REVERT: c 94 HIS cc_start: 0.8492 (m-70) cc_final: 0.8085 (m-70) REVERT: c 383 GLU cc_start: 0.7664 (mp0) cc_final: 0.7126 (mp0) REVERT: e 383 GLU cc_start: 0.8294 (mt-10) cc_final: 0.7853 (mt-10) REVERT: f 94 HIS cc_start: 0.8632 (m-70) cc_final: 0.8269 (m-70) REVERT: f 383 GLU cc_start: 0.7477 (mp0) cc_final: 0.7137 (mp0) outliers start: 56 outliers final: 40 residues processed: 416 average time/residue: 0.6998 time to fit residues: 482.0429 Evaluate side-chains 398 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 358 time to evaluate : 5.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain I residue 151 LYS Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain U residue 425 LYS Chi-restraints excluded: chain V residue 197 LEU Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain X residue 186 LEU Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain e residue 179 THR Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain f residue 375 THR Chi-restraints excluded: chain g residue 151 LYS Chi-restraints excluded: chain g residue 179 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 749 optimal weight: 40.0000 chunk 184 optimal weight: 6.9990 chunk 393 optimal weight: 8.9990 chunk 346 optimal weight: 20.0000 chunk 146 optimal weight: 5.9990 chunk 606 optimal weight: 10.0000 chunk 136 optimal weight: 3.9990 chunk 27 optimal weight: 10.0000 chunk 698 optimal weight: 20.0000 chunk 634 optimal weight: 3.9990 chunk 182 optimal weight: 8.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 218 HIS E 196 HIS ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 411 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.098544 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.064427 restraints weight = 530645.231| |-----------------------------------------------------------------------------| r_work (start): 0.3402 rms_B_bonded: 5.15 r_work (final): 0.3402 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3403 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3403 r_free = 0.3403 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3404 r_free = 0.3404 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 35 | |-----------------------------------------------------------------------------| r_final: 0.3404 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7998 moved from start: 0.2623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 70422 Z= 0.374 Angle : 0.667 11.087 95337 Z= 0.334 Chirality : 0.043 0.300 11132 Planarity : 0.004 0.046 12716 Dihedral : 4.823 25.674 9713 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.72 % Favored : 95.28 % Rotamer: Outliers : 0.70 % Allowed : 6.94 % Favored : 92.36 % 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: 0.39 (0.09), residues: 8800 helix: 2.29 (0.09), residues: 2970 sheet: 0.12 (0.10), residues: 3223 loop : -1.99 (0.12), residues: 2607 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS J 218 PHE 0.019 0.002 PHE A 237 TYR 0.049 0.003 TYR Q 132 ARG 0.006 0.001 ARG R 154 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 412 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 358 time to evaluate : 6.095 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 383 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7824 (mt-10) REVERT: B 73 MET cc_start: 0.8080 (mmm) cc_final: 0.7737 (mpp) REVERT: B 94 HIS cc_start: 0.8654 (m-70) cc_final: 0.8310 (m-70) REVERT: B 383 GLU cc_start: 0.7706 (mp0) cc_final: 0.7129 (mp0) REVERT: C 383 GLU cc_start: 0.7592 (mp0) cc_final: 0.6762 (mp0) REVERT: D 410 LYS cc_start: 0.9499 (tppt) cc_final: 0.9250 (tppt) REVERT: E 94 HIS cc_start: 0.8647 (m-70) cc_final: 0.8294 (m-70) REVERT: E 383 GLU cc_start: 0.7416 (mp0) cc_final: 0.6751 (mp0) REVERT: F 377 MET cc_start: 0.8078 (mpp) cc_final: 0.7415 (mpp) REVERT: G 383 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7865 (mt-10) REVERT: H 383 GLU cc_start: 0.7549 (mp0) cc_final: 0.7133 (mp0) REVERT: I 410 LYS cc_start: 0.9269 (tptp) cc_final: 0.8817 (tptp) REVERT: K 94 HIS cc_start: 0.8607 (m-70) cc_final: 0.8182 (m-70) REVERT: K 159 MET cc_start: 0.8814 (mmp) cc_final: 0.8474 (mmm) REVERT: K 409 MET cc_start: 0.8544 (mmt) cc_final: 0.8209 (mmt) REVERT: L 151 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8756 (mptt) REVERT: L 409 MET cc_start: 0.8721 (mmt) cc_final: 0.8476 (mmt) REVERT: M 409 MET cc_start: 0.8796 (mmp) cc_final: 0.8513 (mmt) REVERT: M 410 LYS cc_start: 0.9343 (tptp) cc_final: 0.9121 (tppt) REVERT: N 94 HIS cc_start: 0.8639 (m-70) cc_final: 0.8149 (m-70) REVERT: P 383 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7834 (mt-10) REVERT: Q 73 MET cc_start: 0.8221 (mpp) cc_final: 0.7429 (pmm) REVERT: Q 94 HIS cc_start: 0.8688 (m-70) cc_final: 0.8212 (m-70) REVERT: Q 159 MET cc_start: 0.8826 (mmp) cc_final: 0.8529 (mmp) REVERT: Q 383 GLU cc_start: 0.7441 (mp0) cc_final: 0.6858 (mp0) REVERT: T 73 MET cc_start: 0.8295 (mmm) cc_final: 0.8006 (mpp) REVERT: T 94 HIS cc_start: 0.8565 (m-70) cc_final: 0.8171 (m-70) REVERT: T 383 GLU cc_start: 0.7728 (mp0) cc_final: 0.7047 (mp0) REVERT: U 409 MET cc_start: 0.8530 (mmt) cc_final: 0.8249 (mmm) REVERT: W 94 HIS cc_start: 0.8553 (m-70) cc_final: 0.8074 (m-70) REVERT: W 383 GLU cc_start: 0.7610 (mp0) cc_final: 0.7114 (mp0) REVERT: X 410 LYS cc_start: 0.9179 (tptp) cc_final: 0.8900 (tptp) REVERT: Y 383 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7928 (mt-10) REVERT: Z 94 HIS cc_start: 0.8717 (m-70) cc_final: 0.8290 (m-70) REVERT: Z 383 GLU cc_start: 0.8392 (pt0) cc_final: 0.7989 (pt0) REVERT: Z 420 MET cc_start: 0.9255 (ttp) cc_final: 0.8837 (ptm) REVERT: a 410 LYS cc_start: 0.9378 (tppt) cc_final: 0.9112 (tptp) REVERT: b 410 LYS cc_start: 0.9568 (tppt) cc_final: 0.9330 (tptp) REVERT: b 420 MET cc_start: 0.8822 (ptp) cc_final: 0.8562 (ptp) REVERT: c 94 HIS cc_start: 0.8473 (m-70) cc_final: 0.8066 (m-70) REVERT: c 383 GLU cc_start: 0.7588 (mp0) cc_final: 0.6985 (mp0) REVERT: e 383 GLU cc_start: 0.8272 (mt-10) cc_final: 0.7989 (mt-10) REVERT: f 94 HIS cc_start: 0.8645 (m-70) cc_final: 0.8282 (m-70) REVERT: f 383 GLU cc_start: 0.7535 (mp0) cc_final: 0.7225 (mp0) outliers start: 54 outliers final: 44 residues processed: 402 average time/residue: 0.7288 time to fit residues: 483.7890 Evaluate side-chains 396 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 351 time to evaluate : 6.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain I residue 151 LYS Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain U residue 375 THR Chi-restraints excluded: chain U residue 425 LYS Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain X residue 186 LEU Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Y residue 375 THR Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain d residue 375 THR Chi-restraints excluded: chain e residue 179 THR Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain f residue 375 THR Chi-restraints excluded: chain g residue 151 LYS Chi-restraints excluded: chain g residue 179 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 166 optimal weight: 4.9990 chunk 593 optimal weight: 50.0000 chunk 92 optimal weight: 2.9990 chunk 162 optimal weight: 4.9990 chunk 453 optimal weight: 2.9990 chunk 287 optimal weight: 3.9990 chunk 91 optimal weight: 2.9990 chunk 312 optimal weight: 2.9990 chunk 0 optimal weight: 20.0000 chunk 837 optimal weight: 7.9990 chunk 81 optimal weight: 1.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 215 GLN S 215 GLN Y 215 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4101 r_free = 0.4101 target = 0.100629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.066601 restraints weight = 490218.535| |-----------------------------------------------------------------------------| r_work (start): 0.3457 rms_B_bonded: 5.16 r_work: 0.3321 rms_B_bonded: 4.96 restraints_weight: 0.5000 r_work (final): 0.3321 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3332 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3332 r_free = 0.3332 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 35 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3331 r_free = 0.3331 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| r_final: 0.3331 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7965 moved from start: 0.2660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 70422 Z= 0.208 Angle : 0.611 10.956 95337 Z= 0.298 Chirality : 0.041 0.305 11132 Planarity : 0.003 0.047 12716 Dihedral : 4.493 25.777 9713 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 0.54 % Allowed : 7.06 % Favored : 92.40 % 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: 0.76 (0.10), residues: 8800 helix: 2.56 (0.10), residues: 2970 sheet: 0.48 (0.10), residues: 3212 loop : -1.98 (0.12), residues: 2618 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS f 94 PHE 0.010 0.001 PHE D 237 TYR 0.041 0.002 TYR f 132 ARG 0.007 0.000 ARG T 228 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 405 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 363 time to evaluate : 6.105 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: A 383 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8023 (mt-10) REVERT: B 94 HIS cc_start: 0.8544 (m-70) cc_final: 0.8167 (m-70) REVERT: B 383 GLU cc_start: 0.7593 (mp0) cc_final: 0.6953 (mp0) REVERT: D 410 LYS cc_start: 0.9430 (tppt) cc_final: 0.9164 (tppt) REVERT: E 94 HIS cc_start: 0.8528 (m-70) cc_final: 0.8159 (m-70) REVERT: E 383 GLU cc_start: 0.7445 (mp0) cc_final: 0.6686 (mp0) REVERT: F 377 MET cc_start: 0.8460 (mpp) cc_final: 0.7723 (mpp) REVERT: G 435 SER cc_start: 0.8758 (t) cc_final: 0.8503 (m) REVERT: H 94 HIS cc_start: 0.8038 (m-70) cc_final: 0.7826 (m90) REVERT: H 383 GLU cc_start: 0.7627 (mp0) cc_final: 0.7149 (mp0) REVERT: I 410 LYS cc_start: 0.9168 (tptp) cc_final: 0.8842 (tptp) REVERT: K 94 HIS cc_start: 0.8439 (m-70) cc_final: 0.7970 (m-70) REVERT: K 159 MET cc_start: 0.8687 (mmp) cc_final: 0.8357 (mmm) REVERT: K 383 GLU cc_start: 0.8313 (pt0) cc_final: 0.7777 (pt0) REVERT: L 151 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8889 (mptt) REVERT: M 409 MET cc_start: 0.8344 (mmp) cc_final: 0.8068 (mmt) REVERT: M 410 LYS cc_start: 0.9290 (tptp) cc_final: 0.8845 (tptp) REVERT: N 94 HIS cc_start: 0.8526 (m-70) cc_final: 0.7953 (m-70) REVERT: N 383 GLU cc_start: 0.8271 (pt0) cc_final: 0.7666 (pt0) REVERT: P 383 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7787 (mt-10) REVERT: Q 73 MET cc_start: 0.7962 (mpp) cc_final: 0.7282 (pmm) REVERT: Q 94 HIS cc_start: 0.8608 (m-70) cc_final: 0.8088 (m-70) REVERT: Q 159 MET cc_start: 0.8777 (mmp) cc_final: 0.8483 (mmp) REVERT: Q 383 GLU cc_start: 0.7387 (mp0) cc_final: 0.6755 (mp0) REVERT: T 94 HIS cc_start: 0.8442 (m-70) cc_final: 0.7989 (m-70) REVERT: T 383 GLU cc_start: 0.7756 (mp0) cc_final: 0.7013 (mp0) REVERT: W 94 HIS cc_start: 0.8307 (m-70) cc_final: 0.7780 (m-70) REVERT: W 383 GLU cc_start: 0.7425 (mp0) cc_final: 0.6908 (mp0) REVERT: X 410 LYS cc_start: 0.9137 (tptp) cc_final: 0.8886 (tptp) REVERT: Y 383 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7815 (mt-10) REVERT: Z 94 HIS cc_start: 0.8618 (m-70) cc_final: 0.8111 (m-70) REVERT: Z 383 GLU cc_start: 0.8357 (pt0) cc_final: 0.8046 (pt0) REVERT: a 410 LYS cc_start: 0.9373 (tppt) cc_final: 0.9066 (tptp) REVERT: b 410 LYS cc_start: 0.9481 (tppt) cc_final: 0.9199 (tptp) REVERT: c 94 HIS cc_start: 0.8348 (m-70) cc_final: 0.7901 (m-70) REVERT: c 383 GLU cc_start: 0.7419 (mp0) cc_final: 0.6888 (mp0) REVERT: d 409 MET cc_start: 0.8434 (mmp) cc_final: 0.8200 (mmt) REVERT: e 383 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7624 (mt-10) REVERT: f 73 MET cc_start: 0.8442 (mmm) cc_final: 0.8120 (mpp) REVERT: f 94 HIS cc_start: 0.8534 (m-70) cc_final: 0.8131 (m-70) REVERT: f 383 GLU cc_start: 0.7620 (mp0) cc_final: 0.7213 (mp0) outliers start: 42 outliers final: 35 residues processed: 396 average time/residue: 0.7151 time to fit residues: 468.6727 Evaluate side-chains 391 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 355 time to evaluate : 6.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 197 LEU Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain d residue 375 THR Chi-restraints excluded: chain e residue 179 THR Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain f residue 375 THR Chi-restraints excluded: chain g residue 151 LYS Chi-restraints excluded: chain g residue 179 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 257 optimal weight: 7.9990 chunk 146 optimal weight: 6.9990 chunk 610 optimal weight: 7.9990 chunk 180 optimal weight: 7.9990 chunk 309 optimal weight: 3.9990 chunk 728 optimal weight: 7.9990 chunk 247 optimal weight: 6.9990 chunk 170 optimal weight: 0.2980 chunk 651 optimal weight: 5.9990 chunk 214 optimal weight: 6.9990 chunk 40 optimal weight: 8.9990 overall best weight: 4.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 156 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.097062 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.062597 restraints weight = 517463.821| |-----------------------------------------------------------------------------| r_work (start): 0.3354 rms_B_bonded: 5.15 r_work: 0.3247 rms_B_bonded: 4.80 restraints_weight: 0.5000 r_work (final): 0.3247 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3255 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3255 r_free = 0.3255 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 21 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3254 r_free = 0.3254 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 14 | |-----------------------------------------------------------------------------| r_final: 0.3254 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.2743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 70422 Z= 0.308 Angle : 0.643 11.410 95337 Z= 0.318 Chirality : 0.042 0.325 11132 Planarity : 0.003 0.049 12716 Dihedral : 4.635 25.658 9713 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 0.59 % Allowed : 7.02 % Favored : 92.39 % 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: 8800 helix: 2.48 (0.09), residues: 2970 sheet: 0.33 (0.10), residues: 3212 loop : -1.97 (0.12), residues: 2618 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS J 218 PHE 0.016 0.002 PHE A 237 TYR 0.049 0.002 TYR T 132 ARG 0.006 0.001 ARG T 228 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17600 Ramachandran restraints generated. 8800 Oldfield, 0 Emsley, 8800 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 399 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 353 time to evaluate : 6.140 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: A 383 GLU cc_start: 0.8429 (mt-10) cc_final: 0.8004 (mt-10) REVERT: B 73 MET cc_start: 0.8332 (mmm) cc_final: 0.7986 (mpp) REVERT: B 94 HIS cc_start: 0.8584 (m-70) cc_final: 0.8204 (m-70) REVERT: B 383 GLU cc_start: 0.7597 (mp0) cc_final: 0.7007 (mp0) REVERT: D 410 LYS cc_start: 0.9455 (tppt) cc_final: 0.9197 (tppt) REVERT: E 94 HIS cc_start: 0.8535 (m-70) cc_final: 0.8157 (m-70) REVERT: E 383 GLU cc_start: 0.7543 (mp0) cc_final: 0.6822 (mp0) REVERT: F 377 MET cc_start: 0.8490 (mpp) cc_final: 0.7789 (mpp) REVERT: G 383 GLU cc_start: 0.8151 (mt-10) cc_final: 0.7716 (mt-10) REVERT: H 383 GLU cc_start: 0.7743 (mp0) cc_final: 0.7268 (mp0) REVERT: I 410 LYS cc_start: 0.9175 (tptp) cc_final: 0.8878 (tptp) REVERT: K 94 HIS cc_start: 0.8567 (m-70) cc_final: 0.8141 (m-70) REVERT: K 159 MET cc_start: 0.8711 (mmp) cc_final: 0.8414 (mmm) REVERT: L 151 LYS cc_start: 0.9106 (OUTLIER) cc_final: 0.8894 (mptt) REVERT: M 409 MET cc_start: 0.8400 (mmp) cc_final: 0.8141 (mmt) REVERT: M 410 LYS cc_start: 0.9271 (tptp) cc_final: 0.9051 (tppt) REVERT: N 94 HIS cc_start: 0.8542 (m-70) cc_final: 0.7998 (m-70) REVERT: P 383 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7751 (mt-10) REVERT: Q 73 MET cc_start: 0.8048 (mpp) cc_final: 0.7385 (pmm) REVERT: Q 94 HIS cc_start: 0.8613 (m-70) cc_final: 0.8142 (m-70) REVERT: Q 159 MET cc_start: 0.8806 (mmp) cc_final: 0.8542 (mmp) REVERT: Q 383 GLU cc_start: 0.7475 (mp0) cc_final: 0.6828 (mp0) REVERT: T 73 MET cc_start: 0.8384 (mmm) cc_final: 0.7990 (mpp) REVERT: T 94 HIS cc_start: 0.8449 (m-70) cc_final: 0.8054 (m-70) REVERT: T 383 GLU cc_start: 0.7796 (mp0) cc_final: 0.7103 (mp0) REVERT: W 94 HIS cc_start: 0.8389 (m-70) cc_final: 0.7856 (m-70) REVERT: W 383 GLU cc_start: 0.7355 (mp0) cc_final: 0.6894 (mp0) REVERT: X 410 LYS cc_start: 0.9118 (tptp) cc_final: 0.8861 (tptp) REVERT: Y 383 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7892 (mt-10) REVERT: Z 94 HIS cc_start: 0.8700 (m-70) cc_final: 0.8249 (m-70) REVERT: Z 383 GLU cc_start: 0.8294 (pt0) cc_final: 0.7872 (pt0) REVERT: a 410 LYS cc_start: 0.9380 (tppt) cc_final: 0.9063 (tptp) REVERT: b 410 LYS cc_start: 0.9490 (tppt) cc_final: 0.9238 (tptp) REVERT: b 420 MET cc_start: 0.8548 (ptp) cc_final: 0.8279 (ptp) REVERT: c 94 HIS cc_start: 0.8340 (m-70) cc_final: 0.7888 (m-70) REVERT: c 383 GLU cc_start: 0.7491 (mp0) cc_final: 0.6885 (mp0) REVERT: d 409 MET cc_start: 0.8428 (mmp) cc_final: 0.8172 (mmt) REVERT: e 383 GLU cc_start: 0.7837 (mt-10) cc_final: 0.7454 (mt-10) REVERT: f 73 MET cc_start: 0.8443 (mmm) cc_final: 0.8116 (mpp) REVERT: f 94 HIS cc_start: 0.8603 (m-70) cc_final: 0.8211 (m-70) REVERT: f 383 GLU cc_start: 0.7631 (mp0) cc_final: 0.7266 (mp0) outliers start: 46 outliers final: 45 residues processed: 390 average time/residue: 0.7154 time to fit residues: 461.3990 Evaluate side-chains 394 residues out of total 7700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 348 time to evaluate : 6.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 151 LYS Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain H residue 178 VAL Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 186 LEU Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain K residue 178 VAL Chi-restraints excluded: chain L residue 151 LYS Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 151 LYS Chi-restraints excluded: chain M residue 179 THR Chi-restraints excluded: chain N residue 178 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain O residue 376 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain R residue 154 ARG Chi-restraints excluded: chain R residue 197 LEU Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 420 MET Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain X residue 236 LYS Chi-restraints excluded: chain X residue 425 LYS Chi-restraints excluded: chain Y residue 375 THR Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain a residue 155 VAL Chi-restraints excluded: chain c residue 156 HIS Chi-restraints excluded: chain d residue 375 THR Chi-restraints excluded: chain e residue 179 THR Chi-restraints excluded: chain f residue 178 VAL Chi-restraints excluded: chain f residue 375 THR Chi-restraints excluded: chain g residue 151 LYS Chi-restraints excluded: chain g residue 179 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 263 optimal weight: 5.9990 chunk 836 optimal weight: 4.9990 chunk 240 optimal weight: 9.9990 chunk 210 optimal weight: 10.0000 chunk 221 optimal weight: 4.9990 chunk 104 optimal weight: 5.9990 chunk 515 optimal weight: 50.0000 chunk 287 optimal weight: 6.9990 chunk 873 optimal weight: 4.9990 chunk 71 optimal weight: 9.9990 chunk 741 optimal weight: 5.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 94 HIS W 103 GLN c 156 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4056 r_free = 0.4056 target = 0.096660 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3445 r_free = 0.3445 target = 0.062209 restraints weight = 518042.433| |-----------------------------------------------------------------------------| r_work (start): 0.3346 rms_B_bonded: 5.10 r_work: 0.3188 rms_B_bonded: 4.93 restraints_weight: 0.5000 r_work (final): 0.3188 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3187 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3187 r_free = 0.3187 target_work(ls_wunit_k1) = 0.068 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 14 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3189 r_free = 0.3189 target_work(ls_wunit_k1) = 0.068 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| r_final: 0.3189 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.2819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 70422 Z= 0.339 Angle : 0.657 13.285 95337 Z= 0.326 Chirality : 0.042 0.307 11132 Planarity : 0.003 0.048 12716 Dihedral : 4.705 25.464 9713 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 0.68 % Allowed : 6.96 % Favored : 92.36 % 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: 8800 helix: 2.43 (0.09), residues: 2970 sheet: 0.23 (0.10), residues: 3212 loop : -1.98 (0.12), residues: 2618 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.023 0.001 HIS c 156 PHE 0.016 0.002 PHE A 237 TYR 0.044 0.002 TYR f 132 ARG 0.013 0.001 ARG c 154 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40096.60 seconds wall clock time: 685 minutes 53.73 seconds (41153.73 seconds total)